Gaussian 09 GINC-KIMIK2026 CBGUSER 000147495 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,9,12,6,7,5,10,19,11,8,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:28OOO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;;s1s4s5;s5s7;s1s6;s2s4s7;s7;s6;s10;s12;s12;s13;s14s17;s2s3s15;s9;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32303.inp" -scrdir="/scratch/" chk=000147495.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000147495 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 9 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 8 10 11 19 19 8 11 6 8 9 10 13 9 11 12 20 14 15 16 17 21 18 22 19 23 24 25 26 18 27 28 1.3637 1.3617 1.4199 1.3855 1.2257 1.3442 1.3543 1.4231 1.3911 1.4063 1.3909 1.4068 1.4017 1.3941 1.4689 1.0854 1.3939 1.3397 1.5013 1.4016 1.0859 1.3979 1.0836 1.4702 1.0857 1.0952 1.0959 1.0953 1.3966 1.087 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 8 6 6 8 5 5 10 9 9 11 1 1 4 5 5 7 1 1 6 2 2 4 7 7 15 6 6 17 10 10 18 12 12 19 12 12 12 24 24 25 13 13 18 14 14 17 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 10 19 11 8 9 9 10 13 13 11 12 12 4 5 5 7 20 20 6 14 14 4 7 7 15 16 16 17 21 21 18 22 22 19 23 23 24 25 26 25 26 26 18 27 27 17 28 28 3 15 15 107.2965 122.9003 113.0663 106.3737 136.2071 117.4192 105.844 135.7218 118.4342 117.0104 123.3194 119.6702 123.1568 110.0337 126.8095 118.7611 119.3028 121.9361 110.452 125.4518 124.0962 113.9203 119.1461 126.9336 119.1463 119.8801 120.9736 118.7652 121.1021 120.1327 116.4692 121.903 121.6278 122.8011 121.058 116.1409 110.8212 111.9042 110.8092 107.1051 108.9348 107.102 121.017 119.4095 119.5735 121.2183 119.3495 119.4322 122.2221 116.3359 121.442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 19 19 11 11 11 11 8 8 8 8 9 9 6 6 9 9 6 6 8 8 5 5 13 13 5 5 10 10 11 11 12 12 9 9 12 12 9 9 11 11 1 1 6 6 7 7 16 16 7 7 7 15 15 15 6 6 21 21 10 10 22 22 12 12 23 23 13 13 27 27 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 10 10 11 11 19 19 8 8 11 11 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 4 5 6 14 4 7 3 15 1 5 2 7 10 13 10 13 1 4 1 4 7 20 7 20 1 14 1 14 17 21 17 21 5 20 5 20 2 4 2 4 15 16 15 16 18 22 18 22 19 23 19 23 24 25 26 24 25 26 18 27 18 27 17 28 17 28 2 3 2 3 14 28 14 28 179.9902 -0.0143 0.01 -179.9915 179.9938 -0.0092 -179.9803 -0.0258 179.9923 -0.0023 179.9824 -0.0143 -0.0066 179.9952 179.9891 -0.0091 0.013 -179.9918 -179.9836 0.0116 179.9995 -0.0068 -0.0052 179.9886 -0.002 179.9994 179.9965 -0.002 179.9946 0.0028 -0.0034 -179.9953 -0.0087 179.9977 179.9776 -0.016 -179.9766 0.02 0.0366 -179.9669 179.9865 -0.057 -0.0275 179.929 -179.987 -0.0061 0.0113 179.9923 -0.0093 179.9886 -179.9653 0.0325 -60.4882 -179.9648 60.5706 119.4675 -0.0091 -119.4736 -0.0009 -179.995 179.9911 -0.0031 -0.0154 179.9917 -179.9964 0.0107 0.0354 179.9902 -179.9625 -0.0077 0.0108 -179.9964 -179.9951 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7700 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.94D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00749 0.01378 0.01534 0.01693 0.01796 0.01938 0.02006 0.02030 0.02032 0.02035 0.02048 0.02051 0.02074 0.02099 0.02125 0.02126 0.02142 0.02147 0.02174 0.02197 0.02225 0.02294 0.05164 0.07187 0.07197 0.10451 0.15251 0.16000 0.16000 0.16001 0.16010 0.16014 0.16016 0.16090 0.16238 0.21358 0.22014 0.22701 0.23599 0.24167 0.24621 0.25000 0.25000 0.25011 0.25047 0.25095 0.25988 0.29434 0.31966 0.32451 0.34212 0.34213 0.34303 0.35142 0.35168 0.35226 0.35303 0.35405 0.35415 0.35628 0.37690 0.38462 0.40586 0.41536 0.41788 0.43152 0.43503 0.44513 0.45161 0.45644 0.45854 0.46673 0.49359 0.51346 0.52915 0.54853 0.57036 0.88835 RFO step: Lambda=-8.05602441D-07. 1 2 0.00033141 0.00000008 0.00000053 0.00000053 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 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 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 2.66521 2.69424 2.62601 2.76801 2.34828 2.51943 2.55942 2.75391 2.71401 2.65294 2.69564 2.67236 2.69103 2.72303 2.76252 2.06669 2.64276 2.60781 2.85821 2.66899 2.06933 2.67475 2.06525 2.75794 2.06617 2.09057 2.08134 2.09058 2.68738 2.06900 2.06914 1.83431 2.12185 2.00104 1.85672 2.39236 2.03411 1.84710 2.36233 2.07376 2.05592 2.15778 2.06949 2.11867 1.94021 2.22430 2.07355 2.11477 2.09486 1.94643 2.17421 2.16254 1.98818 2.11755 2.17745 2.07995 2.09422 2.10902 2.06743 2.11362 2.10214 2.03007 2.12010 2.13302 2.16125 2.11611 2.00583 1.94043 1.93888 1.94044 1.88464 1.87208 1.88464 2.11529 2.08695 2.08095 2.11729 2.08129 2.08460 2.03952 2.01628 2.22738 3.14159 -0.00002 0.00001 -3.14159 -3.14145 0.00013 -3.14113 -0.00029 -3.14159 0.00002 3.14157 -0.00001 -0.00001 3.14159 3.14159 0.00001 0.00002 -3.14159 -3.14158 -0.00001 3.14157 -0.00003 -0.00001 3.14158 0.00000 -3.14159 3.14159 0.00000 3.14158 0.00000 0.00000 -3.14158 0.00002 -3.14158 3.14156 -0.00004 -3.14158 -0.00001 0.00006 -3.14155 3.14157 -0.00006 -0.00008 3.14148 -3.14158 0.00000 0.00001 3.14159 -0.00010 3.14149 3.14153 -0.00006 -1.04225 -3.14158 1.04226 2.09930 -0.00003 -2.09937 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00028 3.14103 -3.14132 -0.00056 0.00000 -3.14159 3.14159 0.00000 -0.00009 -0.00025 0.00016 0.00000 0.00018 0.00021 0.00004 0.00023 0.00017 0.00004 0.00032 -0.00003 0.00011 0.00013 0.00008 0.00001 0.00007 0.00008 0.00003 0.00005 0.00003 0.00002 0.00004 0.00004 0.00003 0.00004 0.00002 0.00003 0.00013 0.00002 0.00003 0.00015 -0.00001 -0.00004 -0.00007 0.00005 0.00001 -0.00008 0.00006 0.00003 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00009 -0.00003 -0.00001 0.00005 0.00001 -0.00007 0.00006 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00050 0.00041 -0.00076 0.00006 0.00022 -0.00017 0.00014 0.00017 0.00007 0.00036 0.00006 -0.00004 -0.00003 0.00020 0.00003 0.00007 -0.00004 0.00006 -0.00001 0.00004 0.00002 0.00005 0.00040 0.00004 0.00003 0.00008 0.00003 0.00015 0.00005 0.00004 0.00008 0.00002 -0.00033 -0.00010 -0.00007 0.00017 -0.00022 0.00008 0.00014 -0.00003 -0.00002 0.00005 -0.00008 0.00010 -0.00002 -0.00020 -0.00005 0.00025 0.00013 0.00009 -0.00022 -0.00033 -0.00007 0.00041 -0.00009 -0.00026 0.00035 -0.00004 0.00003 0.00001 0.00007 -0.00008 0.00001 -0.00007 0.00022 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00007 -0.00002 -0.00005 0.00012 0.00016 -0.00028 -0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00009 -0.00030 0.00020 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00004 0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00009 0.00006 0.00006 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00036 -0.00018 0.00038 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00032 0.00014 0.00055 0.00011 0.00028 0.00024 0.00048 0.00019 0.00006 0.00040 -0.00013 0.00024 0.00022 0.00010 -0.00003 0.00011 0.00010 0.00002 0.00011 0.00003 -0.00002 0.00007 -0.00020 0.00003 0.00006 -0.00003 0.00005 0.00010 0.00000 0.00003 0.00047 0.00000 0.00013 -0.00005 0.00016 -0.00012 -0.00003 0.00006 -0.00003 -0.00006 0.00015 -0.00010 0.00021 -0.00018 -0.00003 0.00021 -0.00012 -0.00008 -0.00021 0.00033 -0.00012 0.00015 -0.00002 -0.00013 0.00014 -0.00010 -0.00004 0.00007 -0.00013 0.00006 0.00013 -0.00009 -0.00003 0.00005 0.00015 -0.00020 -0.00002 -0.00003 -0.00004 0.00008 -0.00006 0.00008 0.00003 0.00010 -0.00013 -0.00008 0.00008 -0.00001 -0.00019 -0.00007 0.00026 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00007 0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00006 0.00000 -0.00005 0.00006 -0.00001 -0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00004 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00041 -0.00082 0.00055 -0.00021 0.00017 0.00050 0.00007 0.00062 0.00036 0.00014 0.00076 -0.00007 0.00020 0.00019 0.00030 0.00000 0.00018 0.00006 0.00008 0.00010 0.00008 0.00000 0.00012 0.00020 0.00007 0.00009 0.00005 0.00009 0.00025 0.00005 0.00007 0.00055 0.00002 -0.00020 -0.00014 0.00009 0.00005 -0.00024 0.00014 0.00010 -0.00009 0.00013 -0.00005 0.00013 -0.00008 -0.00005 0.00001 -0.00018 0.00017 -0.00008 0.00042 -0.00034 -0.00018 -0.00009 0.00027 0.00005 -0.00036 0.00031 0.00004 -0.00010 0.00007 0.00020 -0.00017 -0.00003 -0.00002 0.00037 -0.00035 -0.00003 -0.00001 -0.00004 0.00008 -0.00007 0.00008 0.00000 0.00011 -0.00011 0.00000 0.00006 -0.00006 -0.00007 0.00009 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00012 -0.00012 -0.00037 0.00024 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00004 0.00006 0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00008 0.00005 0.00006 0.00007 -0.00001 -0.00007 0.00009 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00022 0.00046 -0.00023 0.00045 0.00000 0.00000 0.00000 0.00000 2.66480 2.69342 2.62656 2.76780 2.34845 2.51993 2.55949 2.75453 2.71437 2.65308 2.69640 2.67229 2.69123 2.72323 2.76282 2.06668 2.64294 2.60788 2.85829 2.66909 2.06941 2.67475 2.06537 2.75814 2.06624 2.09066 2.08138 2.09066 2.68763 2.06905 2.06921 1.83486 2.12187 2.00084 1.85658 2.39245 2.03416 1.84686 2.36247 2.07386 2.05583 2.15791 2.06944 2.11880 1.94013 2.22426 2.07356 2.11459 2.09503 1.94636 2.17463 2.16220 1.98800 2.11747 2.17772 2.07999 2.09387 2.10933 2.06746 2.11352 2.10220 2.03027 2.11992 2.13299 2.16123 2.11648 2.00548 1.94040 1.93887 1.94040 1.88472 1.87201 1.88472 2.11529 2.08707 2.08083 2.11729 2.08135 2.08454 2.03945 2.01637 2.22736 3.14159 0.00001 0.00000 3.14159 -3.14156 0.00001 -3.14150 -0.00005 -3.14158 0.00000 3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14157 0.00000 0.00003 -3.14159 3.14158 -0.00003 -0.00002 3.14156 3.14159 0.00000 0.00000 3.14159 -0.00002 3.14158 3.14158 0.00000 -1.04218 -3.14159 1.04219 2.09939 -0.00001 -2.09942 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00006 3.14149 -3.14154 -0.00011 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000058 0.001424 0.000331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.409749e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 9 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 8 10 11 19 19 8 11 6 8 9 10 13 9 11 12 20 14 15 16 17 21 18 22 19 23 24 25 26 18 27 28 1.4104 1.4257 1.3896 1.4648 1.2427 1.3332 1.3544 1.4573 1.4362 1.4039 1.4265 1.4142 1.424 1.441 1.4619 1.0936 1.3985 1.38 1.5125 1.4124 1.095 1.4154 1.0929 1.4594 1.0934 1.1063 1.1014 1.1063 1.4221 1.0949 1.0949 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 8 11 8 6 6 8 5 5 10 9 9 11 1 1 4 5 5 7 1 1 6 2 2 4 7 7 15 6 6 17 10 10 18 12 12 19 12 12 12 24 24 25 13 13 18 14 14 17 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 10 19 11 8 9 9 10 13 13 11 12 12 4 5 5 7 20 20 6 14 14 4 7 7 15 16 16 17 21 21 18 22 22 19 23 23 24 25 26 25 26 26 18 27 27 17 28 28 3 15 15 105.0983 121.5729 114.6511 106.3822 137.072 116.5458 105.8311 135.3514 118.8175 117.7955 123.6315 118.573 121.3909 111.1659 127.4432 118.8057 121.1674 120.0269 111.5225 124.5733 123.9042 113.9144 121.3269 124.7587 119.1721 119.9902 120.8377 118.4548 121.1015 120.4437 116.3146 121.4726 122.2128 123.8306 121.2439 114.9255 111.1782 111.0899 111.1793 107.982 107.2625 107.9822 121.1969 119.5736 119.2294 121.312 119.2491 119.4389 116.8558 115.5245 127.6197 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 10 10 8 8 19 19 11 11 11 11 8 8 8 8 9 9 6 6 9 9 6 6 8 8 5 5 13 13 5 5 10 10 11 11 12 12 9 9 12 12 9 9 11 11 1 1 6 6 7 7 16 16 7 7 7 15 15 15 6 6 21 21 10 10 22 22 12 12 23 23 13 13 27 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 10 10 11 11 19 19 8 8 11 11 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 4 5 6 14 4 7 3 15 1 5 2 7 10 13 10 13 1 4 1 4 7 20 7 20 1 14 1 14 17 21 17 21 5 20 5 20 2 4 2 4 15 16 15 16 18 22 18 22 19 23 19 23 24 25 26 24 25 26 18 27 18 27 17 28 17 28 2 3 2 3 14 28 14 180.0 -0.0009 0.0004 180.0003 -179.9917 0.0076 -179.9737 -0.0165 -180.0 0.0011 179.9985 -0.0007 -0.0008 -180.0002 -180.0 0.0005 0.0011 -179.9999 180.0005 -0.0004 -180.0014 -0.0015 -0.0006 179.9993 0.0002 180.0003 179.9998 -0.0001 -180.0008 -0.0001 -0.0001 180.0005 0.0009 -179.999 179.9979 -0.002 -179.9994 -0.0003 0.0034 -179.9974 179.9986 -0.0035 -0.0044 179.9935 180.0005 -0.0001 0.0003 179.9997 -0.0056 179.9943 179.9965 -0.0036 -59.7166 -179.9994 59.7169 120.2813 -0.0015 -120.2853 0.0002 180.0003 -180.0005 -0.0003 -0.0003 -180.0003 -179.9997 0.0003 0.0158 179.9676 -179.9842 -0.0323 0.0001 -179.9999 -180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:16,17,18,13,14,15,9,12,6,7,5,10,19,11,8,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:28OOO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;;s1s4s5;s5s7;s1s6;s2s4s7;s7;s6;s10;s12;s12;s13;s14s17;s2s3s15;s9;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703882 0.000000 6.991441 2.287569 0.000000 2.381480 2.325820 4.612677 0.000000 2.257136 4.130822 6.232705 2.445960 0.000000 2.261045 5.500107 7.644261 3.564996 1.423123 0.000000 4.077237 2.426456 4.077609 2.458968 2.416468 3.815748 0.000000 1.363687 3.529763 5.796369 1.344153 1.391133 2.253158 2.721359 0.000000 3.560602 3.688485 5.477757 2.849298 1.406310 2.625323 1.401677 2.390557 0.000000 1.361712 5.724727 7.986627 3.485864 2.245122 1.390858 4.565261 2.195018 3.644586 0.000000 3.545194 1.419873 3.586994 1.354275 2.711483 4.090483 1.394099 2.251049 2.383927 4.417109 0.000000 5.545363 2.812986 3.571501 3.765402 3.791752 5.131895 1.468908 4.187075 2.526728 5.997363 2.475592 0.000000 3.570569 6.748774 8.799757 4.942269 2.621290 1.406805 4.801890 3.651625 3.445488 2.403522 5.328908 5.941507 0.000000 2.449296 7.064471 9.340258 4.778429 3.595122 2.459889 5.952871 3.546168 4.970384 1.393896 5.789548 7.374747 2.843309 0.000000 6.278293 2.426620 2.354468 4.160341 4.837658 6.237537 2.422712 4.925712 3.720484 6.940021 2.811807 1.339738 7.165932 8.333602 0.000000 6.457579 4.314221 4.828068 5.026970 4.395312 5.530207 2.570751 5.159325 2.989620 6.632791 3.842584 1.501277 6.012241 7.941019 2.473651 0.000000 4.096667 7.916952 10.046908 5.920952 3.814310 2.416846 6.123339 4.579574 4.802780 2.743527 6.506274 7.317706 1.401561 2.434783 8.516680 7.412900 0.000000 3.667483 8.048557 10.281236 5.852029 4.183859 2.798421 6.598908 4.536295 5.417398 2.373602 6.694352 7.930226 2.435573 1.397884 9.021156 8.254616 1.396567 0.000000 5.970332 1.385550 1.225659 3.629493 5.041161 6.459777 2.851971 4.711623 4.252159 6.880606 2.464343 2.467850 7.588134 8.253684 1.470166 3.850499 8.851463 9.136824 0.000000 4.412845 4.597209 6.154285 3.934382 2.156355 2.965048 2.179969 3.377146 1.085383 4.217591 3.389064 2.799506 3.340554 5.422944 4.124171 2.672989 4.741893 5.606249 4.943046 0.000000 4.436813 6.957116 8.848222 5.429211 2.987339 2.176391 4.772543 4.244499 3.371015 3.398822 5.559561 5.700222 1.085938 3.929128 6.997773 5.506937 2.161423 3.416460 7.622782 2.926407 0.000000 2.762864 7.462600 9.749741 5.137066 4.408557 3.440009 6.656943 4.059005 5.812400 2.171069 6.294479 8.111943 3.926859 1.083583 8.970126 8.801776 3.423079 2.171835 8.731898 6.368811 5.012703 0.000000 7.356297 3.388551 2.588827 5.242973 5.836122 7.212604 3.425920 6.000004 4.633052 7.980973 3.896606 2.115295 8.056771 9.372383 1.085702 2.696236 9.431221 10.008235 2.178672 4.870053 7.791683 10.034125 0.000000 6.445971 4.810507 5.486982 5.249614 4.320766 5.323385 2.874444 5.216521 2.973158 6.490682 4.184143 2.149948 5.672933 7.744287 3.190796 1.095233 7.051916 7.959407 4.480911 2.471688 5.099247 8.644792 3.449956 0.000000 7.490939 4.836725 4.837472 5.906022 5.474705 6.625954 3.496554 6.168915 4.072158 7.716690 4.638117 2.163901 7.087825 9.032719 2.602949 1.095930 8.486348 9.347847 4.072949 3.755417 6.538362 9.883231 2.357900 1.762576 0.000000 6.447286 4.811163 5.487193 5.250794 4.321473 5.324042 2.874846 5.217641 2.973406 6.491733 4.184990 2.149828 5.673203 7.745353 3.190727 1.095273 7.052357 7.960238 4.481095 2.471228 5.099063 8.646074 3.449692 1.782601 1.762573 0.000000 5.183123 8.875301 10.951827 6.952586 4.745985 3.402539 6.952874 5.618478 5.583848 3.830516 7.456917 8.049376 2.154586 3.412635 9.299342 7.974240 1.087022 2.151860 9.741898 5.347374 2.480500 4.314238 10.161832 7.552050 9.015348 7.552283 0.000000 4.581033 9.083173 11.330721 6.849792 5.268288 3.885557 7.684176 5.557072 6.502904 3.366448 7.746521 9.017232 3.413612 2.150802 10.105944 9.322172 2.150509 1.087220 10.197884 6.663776 4.303648 2.499124 11.095190 9.006366 10.413379 9.007242 2.467309 0.000000 1.1099620 0.2074167 0.1749534 -10.02943 -10.01820 -9.98367 -9.95965 -9.95636 -9.95487 -9.94685 -9.93777 -9.93234 -9.92944 -9.92886 -9.92798 -9.92408 -9.92105 -1.07764 -1.03973 -0.96455 -0.90942 -0.82133 -0.80594 -0.77657 -0.73937 -0.71345 -0.69999 -0.68100 -0.64785 -0.62593 -0.59686 -0.57123 -0.56229 -0.54382 -0.50995 -0.50755 -0.48487 -0.47047 -0.46050 -0.44451 -0.43455 -0.42199 -0.41730 -0.40727 -0.40681 -0.40001 -0.38143 -0.37894 -0.37452 -0.36031 -0.35933 -0.34854 -0.34480 -0.32364 -0.32242 -0.31815 -0.30063 -0.28386 -0.25305 -0.25246 -0.23306 -0.23069 -0.22452 -0.11151 -0.08941 -0.05744 -0.04375 -0.03068 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11.078330 7.025963 4.798700 3.423311 7.037606 5.701688 5.649382 3.869368 7.569066 8.139477 2.172533 3.454651 9.423163 8.080075 1.094866 2.177545 9.875773 5.457322 2.507593 4.368919 10.297864 7.646428 9.133990 7.646362 0.000000 4.655835 9.138588 11.419491 6.915929 5.333615 3.917679 7.767765 5.635896 6.574392 3.389109 7.843575 9.101508 3.452379 2.171818 10.216079 9.426194 2.179885 1.094942 10.320986 6.781851 4.353233 2.533179 11.216733 9.104359 10.524991 9.104352 2.494891 0.000000 1.0694099 0.2035285 0.1711718 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7675 LenP2D= 25648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.55D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -856.006982263818 -855.824904765842 0.182077497976 -856.187312611960 -0.362407846118 -856.249365783596 -0.062053171637 -856.320559989664 -0.071194206067 -856.327909121058 -0.007349131394 -856.329020228558 -0.001111107500 -856.329148585467 -0.000128356909 -856.329169112885 -0.000020527418 -856.329171813820 -0.000002700935 -856.329254880170 -0.000083066351 -856.329254887953 -0.000000007783 -856.329255086135 -0.000000198182 -856.329255162493 -0.000000076358 -856.329255198283 -0.000000035791 -856.329255199719 -0.000000001436 -856.329255199850 -0.000000000131 -856.329255199843 0.000000000007 -856.329255200 18 8.534639053627e+02 -4.591366168528e+03 1.584028023669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10786910e+00 2.96210503e+00 3.56809894e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005405439 -0.056438344 0.000010213 0.027997216 -0.022462616 -0.000003643 -0.025341967 -0.028233580 -0.000032390 -0.002607100 0.002845357 -0.000007952 -0.019630463 0.034602597 -0.000022833 0.014592150 0.030137536 -0.000012662 -0.004655286 0.028191604 -0.000007681 -0.032325790 -0.016108548 0.000019345 0.016392842 0.004088511 0.000006938 0.031280736 -0.001280697 -0.000003433 -0.013381590 -0.037223522 -0.000012473 0.026482776 0.013666082 0.000066991 -0.002546502 0.005612255 0.000004474 -0.001691595 -0.006948296 0.000031239 -0.018641915 -0.014729636 -0.000043729 -0.001435980 0.000863822 -0.000061658 -0.003456014 0.016536781 0.000000399 0.011288381 -0.009904371 -0.000014681 -0.002592555 0.041980772 0.000071215 -0.002252870 0.006023685 -0.000002466 -0.002184093 0.006085647 -0.000007658 0.000865962 -0.006523833 -0.000002358 -0.005619261 -0.000305532 0.000002546 0.005370550 0.003464167 0.004156586 -0.004489914 -0.000251791 0.000001117 0.005359951 0.003485887 -0.004133898 0.003406775 0.004126843 -0.000002164 0.005220994 -0.001300779 0.000000616 0.056438344 0.014552360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.346689750493 -856.346736601278 -0.000046850786 -856.346733394789 0.000003206489 -856.346737474341 -0.000004079552 -856.346737472433 0.000000001908 -856.346737592064 -0.000000119631 -856.346737594141 -0.000000002076 -856.346737594227 -0.000000000086 -856.346737594244 -0.000000000017 -856.346737594 9 8.523823014859e+02 -4.556941839610e+03 1.567584368009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.844565 -18.829129 -18.766424 -14.032876 -10.040645 -10.030259 -10.020779 -9.987409 -9.969877 -9.959386 -9.957840 -9.953957 -9.946366 -9.939208 -9.936787 -9.934060 -9.933380 -9.929487 -9.927646 -1.039023 -1.026154 -0.961000 -0.902003 -0.813011 -0.800520 -0.767534 -0.729350 -0.703516 -0.696338 -0.682285 -0.634585 -0.622155 -0.585011 -0.565726 -0.561238 -0.539114 -0.506193 -0.499002 -0.479784 -0.466386 -0.446116 -0.441450 -0.421613 -0.419855 -0.415701 -0.407523 -0.403093 -0.398841 -0.386232 -0.379457 -0.367607 -0.362092 -0.357713 -0.348439 -0.338738 -0.324484 -0.322828 -0.320926 -0.296719 -0.281292 -0.252132 -0.250274 -0.238577 -0.231782 -0.220397 -0.117978 -0.092129 -0.059408 -0.051218 -0.036413 0.021300 0.043974 0.055264 0.061233 0.074608 0.075846 0.083303 0.105161 0.107177 0.112963 0.117219 0.127496 0.133112 0.136724 0.139857 0.147816 0.158459 0.163550 0.179586 0.192073 0.197722 0.202425 0.211617 0.220877 0.227750 0.232143 0.233254 0.249094 0.249575 0.251591 0.261975 0.267633 0.277373 0.284616 0.292906 0.300506 0.302052 0.315011 0.318847 0.325088 0.329523 0.333138 0.341405 0.353780 0.356100 0.367570 0.369422 0.369830 0.370830 0.375168 0.387739 0.394030 0.399773 0.403536 0.410288 0.415150 0.430458 0.439158 0.449403 0.452588 0.456748 0.472240 0.485867 0.500926 0.518090 0.533071 0.536429 0.556861 0.570319 0.582229 0.587597 0.601851 0.610580 0.632150 0.662105 0.667332 0.670263 0.681962 0.727642 0.736285 0.743999 0.759911 0.760560 0.788852 0.801011 0.822074 0.828068 0.838561 0.859013 0.876831 0.894102 0.914257 0.931833 0.953522 0.971189 0.975418 0.981395 1.010702 1.023156 1.046515 1.052130 1.060378 1.079986 1.099123 1.110289 1.131151 1.154575 1.177291 1.208678 1.254224 1.263507 1.305394 1.310151 1.364060 1.438723 1.484341 1.689753 1.740527 1.786324 22.241711 22.387393 22.454947 22.480071 22.530235 22.538373 22.554941 22.575074 22.593284 22.618452 22.648482 22.668984 22.720605 22.734591 22.780355 31.538191 41.504929 41.533298 41.546576 29.115302 29.114181 29.116653 22.044372 15.956895 15.955290 15.953396 15.953444 15.955291 15.952701 15.953394 15.951385 15.951940 15.953025 15.955057 15.954413 15.956469 15.956090 15.955315 2.440238 2.489698 2.666563 2.097892 1.620454 1.588916 1.664754 1.770605 1.769468 1.788923 1.497477 1.753401 1.717621 1.736176 1.583054 1.705419 1.635912 1.344791 1.601544 1.769749 1.379423 1.245654 1.510329 1.317899 1.399031 1.315303 1.530010 1.158404 1.665033 1.459684 1.998293 1.367883 1.700347 1.819885 1.504766 1.333069 1.810484 1.439784 2.235217 1.434391 1.661885 1.306479 1.969784 2.455903 1.576263 1.648680 1.704877 1.703052 1.756384 1.745491 1.710162 2.004965 2.406523 1.331135 2.266271 1.996104 1.573446 1.364229 1.466243 2.021549 1.317417 1.226863 1.262855 1.510883 1.901329 0.951665 1.569646 2.124801 1.759042 1.652107 1.664704 1.533572 1.667518 1.226475 2.027038 1.580575 1.325843 1.216868 1.673420 1.236120 1.650829 1.375754 1.646063 1.288487 1.859594 1.329177 1.994580 1.764378 1.618103 1.594987 1.406629 1.378308 2.275941 1.566106 2.053530 2.046025 2.447992 2.396525 1.449769 1.408572 1.863916 2.516336 1.427384 2.127528 2.331034 1.520717 2.060357 2.319544 1.501234 1.508672 2.225631 2.083218 2.232555 1.500334 3.067388 2.528156 2.602114 1.591243 1.988481 2.671987 2.787160 2.773455 2.461095 2.308832 2.605751 2.694468 2.153717 2.173960 2.851916 2.407532 2.287276 2.540827 2.650441 2.302249 2.354202 2.385187 2.705693 2.594026 2.505395 2.886783 2.666303 2.912127 2.777351 2.673289 2.836863 2.732382 2.898705 2.919323 2.799189 2.704436 2.529730 2.830736 2.710176 2.884893 2.839530 2.932642 2.747797 3.014275 2.654963 2.912045 2.898288 3.196277 2.767253 2.919957 2.805831 2.887694 4.181464 5.132551 5.408009 5.515156 57.408877 57.408626 57.406909 57.406476 57.408102 57.405852 57.404324 57.400525 57.392780 57.403417 57.398005 57.399060 57.391154 57.388409 57.386227 80.066699 105.844903 105.842670 105.840563 8.523823014859D+02 PT1587.200S 2017-07-20T01:08:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.182676 -0.191006 -0.187713 0.101974 0.210108 0.165997 0.224094 -0.069414 -0.450421 0.171123 -0.037220 0.393073 -0.394594 -0.350691 -0.512967 -0.815832 -0.246421 -0.206244 0.114155 0.271697 0.244735 0.269037 0.268474 0.242773 0.246255 0.242715 0.237251 0.241736 0.00000 -10.03026 -10.02078 -9.98741 -9.96988 -9.95939 -9.95784 -9.95396 -9.94637 -9.93921 -9.93679 -9.93406 -9.93338 -9.92949 -9.92765 -1.03902 -1.02615 -0.96100 -0.90200 -0.81301 -0.80052 -0.76753 -0.72935 -0.70352 -0.69634 -0.68228 -0.63458 -0.62216 -0.58501 -0.56573 -0.56124 -0.53911 -0.50619 -0.49900 -0.47978 -0.46639 -0.44612 -0.44145 -0.42161 -0.41986 -0.41570 -0.40752 -0.40309 -0.39884 -0.38623 -0.37946 -0.36761 -0.36209 -0.35771 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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 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 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 1.13242 0.85919 0.95893 0.90794 0.97863 1.18005 1.25215 0.16525 0.33284 0.45032 1.13242 0.85918 0.95774 0.90043 0.98078 1.21443 1.21917 0.11494 0.37409 0.44876 1.13255 0.85910 0.98156 0.85484 1.10806 1.24441 1.01587 0.26030 0.36290 0.36407 1.15964 0.83036 0.87938 0.76275 0.92164 1.15771 0.88098 -0.20158 0.22678 0.27433 1.17424 0.81383 0.74801 0.43424 0.92634 0.90096 0.82013 -0.16510 -0.11136 0.23564 1.17426 0.81383 0.74872 0.45861 0.90365 0.91864 0.81832 -0.09462 -0.16816 0.23006 1.17425 0.81390 0.74598 0.47007 0.92261 0.88981 0.82649 -0.15030 -0.14149 0.24214 1.17435 0.81392 0.77322 0.35477 0.83177 0.88289 0.82588 -0.01993 0.25484 0.19077 1.17434 0.81387 0.74548 0.62940 0.91500 0.95579 0.74779 0.05646 0.17354 0.22707 1.17441 0.81379 0.76967 0.36385 0.87636 0.83348 0.83460 -0.09154 0.05786 0.20621 1.17437 0.81394 0.77116 0.33537 0.80576 0.90693 0.81583 -0.03960 0.27228 0.18773 1.17446 0.81386 0.76290 0.38825 0.92414 0.91569 0.71668 -0.14429 -0.14002 0.20301 1.17437 0.81405 0.75015 0.55813 0.91612 0.93571 0.76281 0.07412 0.16263 0.23783 1.17433 0.81412 0.74896 0.55887 0.90313 0.95346 0.77770 0.05210 0.12384 0.23684 1.17432 0.81403 0.74921 0.57790 0.95272 0.88646 0.79799 0.14064 0.13026 0.25284 1.17417 0.81429 0.72224 0.74229 0.94741 0.86488 0.92901 0.26388 0.14380 0.20831 1.17440 0.81414 0.75377 0.52974 0.91898 0.92451 0.76214 0.05213 0.06287 0.24662 1.17443 0.81415 0.75634 0.54045 0.94165 0.90500 0.74998 0.13241 -0.04567 0.24304 1.17462 0.81391 0.80184 0.25307 0.79252 0.89522 0.76069 0.05311 0.16756 0.16674 0.51472 0.21808 0.51494 0.24302 0.51021 0.22426 0.50929 0.23082 0.50600 0.25108 0.50953 0.24632 0.50600 0.25108 0.51487 0.25294 0.51448 0.24871 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.217704 -0.201940 -0.183656 0.108003 0.223069 0.196667 0.206539 -0.082499 -0.438729 0.161321 -0.043758 0.385319 -0.385906 -0.343338 -0.476374 -0.810286 -0.239298 -0.211780 0.120709 0.267203 0.242036 0.265526 0.259892 0.242918 0.244151 0.242916 0.232193 0.236807 0.00000 1.98135313e+00 3.12145494e+00 -6.09392161e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0361 7.9339 -0.0002 9.3973 -110.8044 -107.1311 -110.8496 -18.9955 0.0018 0.0034 -1.2094 2.4639 -1.2546 -18.9955 0.0018 0.0034 221.3306 34.8871 -0.0357 24.2322 76.2222 -0.0315 -14.6019 -11.5816 -0.0090 -0.0103 -6514.2027 -1313.0550 -121.4128 -401.6450 0.2226 -39.5965 -0.0398 0.1730 -0.0544 -1250.0128 -1164.2707 -247.9523 0.0495 0.0521 12.5972 0 -856.3467376 9.768E-9 1.158E-4 -0.8991224,1.8318764,-0.9327541,-14.1227224,0.0013745,0.0025466 C01 [X(C15H9N1O3)] 1.9813531 3.1214549 -0.0000609 @ 0.000081195 0.000335775 -0.000000728 -0.000152208 -0.000107002 -0.000018743 -0.000135102 -0.000118931 -0.000037744 -0.000190541 -0.000147700 -0.000000785 -0.000179997 0.000142629 -0.000001672 0.000185874 0.000381566 0.000000956 -0.000014442 0.000099982 0.000000228 0.000233825 -0.000190454 0.000003181 0.000043679 0.000034557 -0.000000142 -0.000166700 -0.000631141 -0.000000179 0.000142251 0.000010187 -0.000008511 -0.000070360 0.000015240 -0.000003246 -0.000034892 -0.000045697 0.000000696 0.000058044 0.000107302 0.000000634 0.000006990 0.000033927 -0.000027673 0.000006406 0.000011323 0.000005172 -0.000022132 0.000097488 -0.000000041 0.000041497 -0.000114455 -0.000000362 0.000118291 0.000108670 0.000093335 0.000012654 0.000005111 -0.000000489 -0.000020375 0.000023341 -0.000000305 0.000001174 -0.000047147 -0.000000201 -0.000047802 -0.000028124 -0.000003029 0.000033225 0.000012456 0.000019748 -0.000018468 -0.000001310 -0.000000492 0.000031768 0.000009432 -0.000019496 0.000027903 0.000002716 -0.000000101 0.000028244 0.000000259 -0.000000010 242.16539999999986 AuxInfo=1/0/N:16,17,18,13,14,15,9,12,6,7,5,10,19,11,8,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:28OOO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;;s1s4s5;s5s7;s1s6;s2s4s7;s7;s6;s10;s12;s12;s13;s14s17;s2s3s15;s9;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000147495 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,9,12,6,7,5,10,19,11,8,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:28OOO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;;s1s4s5;s5s7;s1s6;s2s4s7;s7;s6;s10;s12;s12;s13;s14s17;s2s3s15;s9;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18629.inp" -scrdir="/scratch/" chk=000147495-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 000147495 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000635 0.000116 0.001532 0.000512 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -9.001987e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.6284379760 208 492 208 65 65 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 28 28 28 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 0 242.16539999999986 AuxInfo=1/0/N:16,17,18,13,14,15,9,12,6,7,5,10,19,11,8,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:28OOO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;;s1s4s5;s5s7;s1s6;s2s4s7;s7;s6;s10;s12;s12;s13;s14s17;s2s3s15;s9;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692614 0.000000 7.001280 2.309607 0.000000 2.392797 2.300285 4.608493 0.000000 2.348301 4.161446 6.294774 2.483627 0.000000 2.357915 5.552897 7.733578 3.619257 1.457306 0.000000 4.137137 2.467717 4.145064 2.477112 2.434191 3.871227 0.000000 1.410369 3.504306 5.797684 1.333227 1.436191 2.316680 2.732134 0.000000 3.637315 3.739180 5.565517 2.880937 1.403875 2.662822 1.424032 2.415713 0.000000 1.425730 5.755741 8.047265 3.529121 2.300602 1.426472 4.626794 2.251528 3.699197 0.000000 3.586099 1.389625 3.583124 1.354388 2.772782 4.176689 1.440968 2.262333 2.453162 4.488956 0.000000 5.596979 2.864277 3.668434 3.771595 3.802404 5.183843 1.461865 4.189449 2.543788 6.055106 2.495681 0.000000 3.674790 6.816835 8.911289 5.004064 2.656292 1.414155 4.867706 3.721950 3.491512 2.445275 5.427473 6.008503 0.000000 2.500273 7.095096 9.398380 4.825445 3.653634 2.493219 6.019533 3.606538 5.030232 1.398490 5.863404 7.438640 2.889272 0.000000 6.335837 2.473416 2.426569 4.175316 4.883144 6.322099 2.451144 4.943477 3.776285 7.020570 2.824355 1.379995 7.267712 8.418990 0.000000 6.536896 4.376738 4.942644 5.049648 4.412153 5.590974 2.575874 5.182626 3.009159 6.707818 3.883826 1.512502 6.089600 8.024691 2.516332 0.000000 4.192446 7.981204 10.153128 5.984187 3.859115 2.428563 6.195419 4.653318 4.857039 2.774699 6.604859 7.391924 1.412370 2.473447 8.623262 7.501609 0.000000 3.742178 8.099806 10.367252 5.911501 4.241166 2.822914 6.674966 4.608158 5.481142 2.390430 6.785802 8.006674 2.469397 1.415417 9.124245 8.349691 1.422101 0.000000 6.037282 1.464768 1.242657 3.674326 5.114541 6.565186 2.905791 4.751538 4.328336 6.979194 2.491602 2.505375 7.704833 8.354934 1.459437 3.887573 8.971592 9.253709 0.000000 4.526422 4.643898 6.236634 3.974522 2.180853 3.037463 2.186908 3.428130 1.093643 4.311018 3.452843 2.794055 3.427767 5.526335 4.159962 2.662585 4.840073 5.716003 4.997144 0.000000 4.548078 7.039466 8.980137 5.495428 3.017817 2.190613 4.841421 4.316267 3.417436 3.449627 5.666178 5.773744 1.095040 3.984248 7.108849 5.589151 2.182018 3.461009 7.745032 3.012059 0.000000 2.788626 7.478585 9.785484 5.178362 4.471313 3.481605 6.720715 4.114140 5.873716 2.178550 6.357041 8.171128 3.982063 1.092884 9.045692 8.882866 3.474121 2.201587 8.823118 6.473124 5.077072 0.000000 7.423083 3.444000 2.678778 5.265512 5.887732 7.305230 3.458818 6.026132 4.693925 8.070890 3.916419 2.159878 8.168104 9.467810 1.093372 2.746637 9.548655 10.122339 2.161113 4.908654 7.912716 10.119285 0.000000 6.531925 4.883722 5.615364 5.280944 4.333053 5.376056 2.887004 5.245817 2.986940 6.563338 4.239346 2.172676 5.739007 7.825509 3.250063 1.106283 7.130734 8.048423 4.537466 2.451831 5.167081 8.726044 3.517210 0.000000 7.564706 4.887878 4.942049 5.919583 5.494093 6.691719 3.496923 6.187046 4.094982 7.793465 4.663262 2.167855 7.174244 9.119298 2.620939 1.101395 8.584892 9.449868 4.080347 3.752483 6.632332 9.964979 2.385378 1.785848 0.000000 6.531990 4.883816 5.615555 5.281034 4.333061 5.376043 2.887023 5.245876 2.986914 6.563366 4.239425 2.172690 5.738951 7.825531 3.250098 1.106285 7.130689 8.048414 4.537468 2.451723 5.166984 8.726088 3.517285 1.781599 1.785851 0.000000 5.287107 8.955046 11.078330 7.025963 4.798700 3.423311 7.037606 5.701688 5.649381 3.869368 7.569066 8.139477 2.172533 3.454651 9.423163 8.080075 1.094866 2.177545 9.875772 5.457322 2.507592 4.368920 10.297863 7.646427 9.133989 7.646362 0.000000 4.655836 9.138588 11.419492 6.915929 5.333615 3.917680 7.767765 5.635897 6.574392 3.389109 7.843575 9.101508 3.452380 2.171818 10.216079 9.426194 2.179885 1.094942 10.320985 6.781852 4.353233 2.533179 11.216733 9.104360 10.524991 9.104353 2.494892 0.000000 C15H9NO3 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 0 242.16539999999986 AuxInfo=1/0/N:16,17,18,13,14,15,9,12,6,7,5,10,19,11,8,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:28OOO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;;s1s4s5;s5s7;s1s6;s2s4s7;s7;s6;s10;s12;s12;s13;s14s17;s2s3s15;s9;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0694100 0.2035285 0.1711718 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7675 LenP2D= 25648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.55D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -856.035400772515 -855.811913015057 0.223487757458 -856.198760514655 -0.386847499598 -856.194285260013 0.004475254642 -856.295915429123 -0.101630169109 -856.344660196551 -0.048744767429 -856.346119492272 -0.001459295720 -856.346585013925 -0.000465521653 -856.346665482805 -0.000080468880 -856.346674394895 -0.000008912090 -856.346734923770 -0.000060528875 -856.346733507364 0.000001416405 -856.346735331131 -0.000001823767 -856.346735316230 0.000000014901 -856.346735378065 -0.000000061834 -856.346735383543 -0.000000005478 -856.346735383864 -0.000000000321 -856.346735383915 -0.000000000051 -856.346735383917 -0.000000000002 -856.346735384 19 8.523823257426e+02 -4.556941882251e+03 1.567584383149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810814. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.07D-14 1.15D-09 XBig12= 1.24D+03 2.57D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.07D-14 1.15D-09 XBig12= 2.92D+02 3.90D+00. 84 vectors produced by pass 2 Test12= 1.07D-14 1.15D-09 XBig12= 2.21D+00 1.59D-01. 84 vectors produced by pass 3 Test12= 1.07D-14 1.15D-09 XBig12= 2.14D-03 3.82D-03. 75 vectors produced by pass 4 Test12= 1.07D-14 1.15D-09 XBig12= 4.49D-07 5.18D-05. 20 vectors produced by pass 5 Test12= 1.07D-14 1.15D-09 XBig12= 3.46D-11 5.36D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.15D-09 XBig12= 5.36D-15 8.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.335 8.821 171.822 -0.015 0.006 71.324 740.045 45.874 393.846 -0.038 0.012 109.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1800.800S 2017-07-20T01:16:34.000+02:00 -18.84456 -18.82913 -18.76642 -14.03288 -10.04064 -10.03026 -10.02078 -9.98741 -9.96988 -9.95938 -9.95784 -9.95396 -9.94637 -9.93921 -9.93679 -9.93406 -9.93338 -9.92949 -9.92765 -1.03902 -1.02615 -0.96100 -0.90200 -0.81301 -0.80052 -0.76753 -0.72935 -0.70352 -0.69634 -0.68229 -0.63458 -0.62216 -0.58501 -0.56573 -0.56124 -0.53911 -0.50619 -0.49900 -0.47978 -0.46639 -0.44612 -0.44145 -0.42161 -0.41985 -0.41570 -0.40752 -0.40309 -0.39884 -0.38623 -0.37946 -0.36761 -0.36209 -0.35771 -0.34844 -0.33874 -0.32448 -0.32283 -0.32093 -0.29672 -0.28129 -0.25213 -0.25027 -0.23858 -0.23178 -0.22040 -0.11798 -0.09213 -0.05941 -0.05122 -0.03641 0.02130 0.04397 0.05526 0.06123 0.07461 0.07585 0.08330 0.10516 0.10718 0.11296 0.11722 0.12750 0.13311 0.13672 0.13986 0.14782 0.15846 0.16355 0.17959 0.19207 0.19772 0.20242 0.21162 0.22088 0.22775 0.23215 0.23325 0.24910 0.24958 0.25159 0.26198 0.26763 0.27738 0.28461 0.29291 0.30051 0.30205 0.31501 0.31885 0.32509 0.32952 0.33314 0.34140 0.35378 0.35610 0.36757 0.36942 0.36983 0.37083 0.37517 0.38774 0.39403 0.39977 0.40354 0.41029 0.41515 0.43046 0.43916 0.44941 0.45259 0.45675 0.47224 0.48587 0.50093 0.51809 0.53307 0.53643 0.55686 0.57032 0.58223 0.58760 0.60185 0.61058 0.63215 0.66210 0.66733 0.67026 0.68196 0.72764 0.73628 0.74400 0.75991 0.76056 0.78885 0.80101 0.82208 0.82807 0.83856 0.85901 0.87683 0.89410 0.91426 0.93184 0.95352 0.97119 0.97542 0.98139 1.01070 1.02316 1.04651 1.05213 1.06038 1.07999 1.09912 1.11029 1.13115 1.15458 1.17729 1.20868 1.25423 1.26351 1.30540 1.31015 1.36406 1.43872 1.48435 1.68975 1.74052 1.78632 22.24171 22.38739 22.45495 22.48007 22.53024 22.53837 22.55494 22.57507 22.59328 22.61845 22.64848 22.66898 22.72061 22.73459 22.78036 31.53819 41.50493 41.53330 41.54658 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.217703 -0.201933 -0.183658 0.108002 0.223067 0.196669 0.206592 -0.082505 -0.438741 0.161318 -0.043788 0.385315 -0.385902 -0.343341 -0.476369 -0.810290 -0.239298 -0.211782 0.120708 0.267204 0.242036 0.265526 0.259891 0.242918 0.244151 0.242916 0.232192 0.236808 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 C C C C C C C C C C C C C C C -0.217703 -0.201933 -0.183658 0.108002 0.223067 0.196669 0.206592 -0.082505 -0.171538 0.161318 -0.043788 0.385315 -0.143866 -0.077816 -0.216478 -0.080305 -0.007106 0.025025 0.120708 0.00000 1.96016269e+00 3.13481112e+00 -6.09162388e-05 3.62334609e+02 8.82088774e+00 1.71822187e+02 -1.54542938e-02 6.32419934e-03 7.13240730e+01 -8.7699 -7.0362 -0.0007 0.0004 0.0008 1.2959 50.0356 72.9766 123.0619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.0292 72.9702 123.0609 134.5592 160.3349 185.4937 204.1370 236.5978 259.2844 276.6867 326.4956 357.7163 365.9398 437.7087 447.2244 449.1902 465.5011 528.1061 543.9147 553.4153 565.0887 584.5955 613.6548 647.2097 662.5055 688.1865 706.0485 751.5533 759.5095 761.7982 773.9826 786.0635 805.6831 858.8008 866.6078 873.8266 920.5519 946.2006 973.9018 985.0285 991.4572 1012.7495 1043.4394 1046.5777 1092.4048 1114.9850 1146.4312 1168.4336 1175.2197 1209.1506 1231.5869 1262.1606 1300.5903 1331.8322 1368.1177 1387.0313 1399.5988 1414.9366 1432.4408 1455.7878 1467.3614 1469.0063 1479.5274 1530.1809 1589.9116 1611.5842 1614.4979 1640.0633 1691.3501 2981.1785 3058.0919 3104.4918 3137.9899 3150.2407 3163.6996 3167.1033 3174.8145 3183.2024 7.7719 4.2094 9.1599 5.1908 1.4534 3.8247 1.9979 8.2835 5.1619 5.0956 7.5185 6.3018 5.4006 3.6638 7.1746 3.5442 6.9408 7.5307 6.9300 4.2363 4.2659 5.5417 8.1400 8.8818 4.9354 6.7223 5.9157 3.2461 6.8522 1.6378 7.3346 4.2433 7.9958 7.2049 1.4010 1.3942 1.4917 1.3911 6.3107 1.3187 2.0088 2.0531 4.3588 1.5818 2.4390 3.3775 2.3921 2.2411 1.3652 4.2983 1.6522 2.1266 1.9889 2.1468 5.0736 8.4765 1.2908 4.3777 3.0392 3.5053 1.0451 1.1054 4.2364 9.4594 7.3476 7.6274 7.5065 8.3306 10.6332 1.0384 1.0971 1.0982 1.0865 1.0913 1.0927 1.0965 1.0922 1.0982 0.0115 0.0132 0.0817 0.0554 0.0220 0.0775 0.0491 0.2732 0.2045 0.2298 0.4722 0.4751 0.4261 0.4136 0.8455 0.4213 0.8861 1.2375 1.2079 0.7644 0.8026 1.1158 1.8060 2.1920 1.2763 1.8758 1.7375 1.0803 2.3289 0.5600 2.5887 1.5448 3.0580 3.1308 0.6199 0.6272 0.7448 0.7338 3.5266 0.7539 1.1634 1.2407 2.7961 1.0208 1.7149 2.4739 1.8524 1.8026 1.1110 3.7026 1.4765 1.9960 1.9822 2.2435 5.5952 9.6081 1.4897 5.1638 3.6742 4.3770 1.3258 1.4054 5.4638 13.0497 10.9432 11.6717 11.5282 13.2023 17.9218 5.4373 6.0449 6.2361 6.3033 6.3807 6.4437 6.4803 6.4861 6.5564 0.2133 0.8395 0.2475 0.1790 0.0285 0.8712 1.4612 0.3417 0.6555 0.0334 1.2752 3.9961 0.0833 0.7724 12.0623 8.6608 1.1019 12.6781 0.5696 4.9480 0.7684 14.1430 0.0141 13.3933 0.1884 38.4434 3.6576 22.4052 11.9417 54.3628 2.7034 32.8874 5.7171 72.3510 0.2594 18.2041 26.3781 2.5493 107.3772 0.0738 33.1020 50.5544 35.2621 7.4015 44.7064 59.9687 158.2251 1.0699 59.9438 3.2186 9.4428 31.3591 6.3583 168.3252 46.8581 11.9868 28.1466 75.0776 50.3566 20.8489 17.7583 16.2008 21.3672 39.7143 82.4129 107.3908 19.6310 28.0275 647.2522 10.2184 11.9387 20.4770 0.9253 9.0333 2.0319 22.4596 1.4205 9.5583 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 0.41 0.00 0.00 -0.19 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 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