Gaussian 09 GINC-KIMIK2069 CBGUSER 000161166 EM64L-G09RevD.01 5-Sep-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 196.11859999999996 0 1 AuxInfo=1/0/N:14,15,11,13,6,9,10,7,8,12,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s8;s5s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s11;s4;s4;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20936.inp" -scrdir="/scratch/" chk=000161166.chk nprocshared=4 mem=3GB #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 000161166 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 9 9 10 11 11 13 13 14 14 15 8 12 27 12 7 20 21 10 25 26 7 8 16 17 12 18 9 10 11 13 14 19 15 22 15 23 24 1.2303 1.359 0.9809 1.2244 1.465 1.0193 1.0191 1.4129 1.0117 1.0103 1.5296 1.5192 1.0973 1.0967 1.5206 1.0955 1.4927 1.377 1.3783 1.3949 1.395 1.0851 1.3948 1.0871 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 20 10 10 25 7 7 7 8 8 16 4 4 4 6 6 12 1 1 6 8 8 10 5 5 9 9 9 14 2 2 3 10 10 15 11 11 15 13 13 14 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 27 20 21 21 25 26 26 8 16 17 16 17 17 6 12 18 12 18 18 6 9 9 10 11 11 9 13 13 14 19 19 3 7 7 15 22 22 15 23 23 14 24 24 111.8566 110.1942 109.8492 106.6742 119.6491 120.9136 119.4076 111.9273 109.7446 110.0669 108.6597 107.7705 108.5886 109.1868 107.2519 109.1699 110.6493 110.6551 109.8506 120.3068 119.4739 120.2184 120.0937 117.3766 122.5297 122.139 119.1149 118.7461 118.7196 122.8216 118.4516 122.6216 112.014 125.3574 120.0039 120.7708 119.2253 119.9994 120.0156 119.9847 120.0013 120.0084 119.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 20 20 20 21 21 21 25 25 26 26 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 4 4 6 6 18 18 1 1 6 6 8 8 11 11 8 8 10 10 5 5 9 9 9 9 19 19 10 10 22 22 11 11 23 23 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 7 6 12 18 6 12 18 9 13 9 13 4 12 18 4 12 18 4 12 18 1 9 1 9 1 9 2 3 2 3 2 3 10 11 10 11 5 13 5 13 14 19 14 19 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 -0.4057 -179.4924 -60.1021 59.8344 178.8076 -177.3481 -57.4116 61.5616 -179.7532 0.2248 -1.7457 178.2324 -179.6491 62.5298 -59.4672 59.6252 -58.1959 179.8071 -59.8264 -177.6475 60.3555 25.3444 -154.3059 146.698 -32.9523 -95.8152 84.5346 115.5515 -63.5054 -125.4499 55.4932 -2.9821 177.961 -29.6567 150.3513 149.9965 -29.9956 -0.0183 -179.9964 179.9733 -0.0048 179.9937 -0.9968 0.0019 179.0113 -179.969 0.0316 0.0098 -179.9896 -0.004 179.7757 -179.0572 0.7224 -0.0121 -179.9469 179.9874 0.0525 0.0091 179.944 -179.7706 0.1643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6038 LenP2D= 20431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.25D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00425 0.00520 0.00639 0.01095 0.01527 0.01882 0.02007 0.02111 0.02153 0.02157 0.02161 0.02175 0.02231 0.02234 0.02278 0.02777 0.03158 0.03954 0.04083 0.04752 0.05313 0.05438 0.06045 0.06428 0.09159 0.12273 0.14234 0.15664 0.15926 0.15990 0.16000 0.16003 0.16030 0.16083 0.16095 0.17191 0.18179 0.21869 0.21985 0.22387 0.23912 0.24003 0.24633 0.24816 0.25101 0.26577 0.29327 0.30211 0.30295 0.32918 0.33738 0.33947 0.34325 0.35098 0.35218 0.35279 0.35348 0.36294 0.40747 0.43090 0.43286 0.44039 0.44467 0.44964 0.45659 0.46116 0.46917 0.47244 0.48711 0.50913 0.51295 0.72222 0.83011 0.91351 RFO step: Lambda=-9.11014703D-08. 1 2 3 0.00133110 0.00000121 0.00000000 0.00000125 0.00000060 0.00000060 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 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.43444 2.64863 1.88180 2.36709 2.79734 1.93955 1.93705 2.60082 1.92253 1.94890 2.90394 2.89299 2.09518 2.08905 2.90329 2.08104 2.78017 2.74212 2.70099 2.70761 2.64669 2.06843 2.64479 2.07278 2.69129 2.06764 2.07142 1.90565 1.98608 1.98435 1.95936 2.10283 2.04182 2.13840 1.96138 1.91085 1.88004 1.90403 1.93221 1.87316 1.91640 1.92554 1.89458 1.93082 1.91807 1.87774 2.06280 2.13079 2.08960 2.10742 2.10945 2.06630 2.11155 2.09880 2.07284 2.13095 2.07620 2.07604 2.13183 1.93931 2.20680 2.11078 2.07343 2.09897 2.07765 2.10502 2.10051 2.10785 2.08443 2.09090 -0.04541 -3.08374 -1.07687 1.05567 3.10916 2.93361 -1.21704 0.83646 -3.13133 0.01040 -0.00673 3.13499 -3.00710 1.14669 -0.92429 1.15739 -0.97201 -3.04298 -0.87417 -3.00357 1.20864 -0.04303 3.09773 2.07956 -1.06286 -2.14611 0.99465 1.50894 -1.52395 -2.65022 0.60008 -0.55491 2.69539 -0.00538 3.14066 3.13708 -0.00007 0.00378 -3.13793 3.14105 -0.00067 3.13800 -0.00164 0.00074 -3.13890 -3.14146 -0.00051 0.00026 3.14121 -0.00037 -3.14084 3.13927 -0.00120 0.00012 3.14126 -3.14082 0.00033 -0.00007 -3.14122 3.14040 -0.00074 0.00002 0.00006 -0.00001 -0.00005 0.00004 0.00004 0.00005 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00008 0.00014 0.00001 -0.00006 -0.00001 0.00004 0.00006 0.00002 -0.00002 0.00002 0.00005 0.00004 0.00000 0.00000 -0.00007 -0.00004 -0.00016 0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00026 -0.00015 -0.00022 0.00006 0.00000 -0.00005 0.00000 -0.00007 0.00005 -0.00006 -0.00005 0.00014 -0.00017 0.00002 0.00013 -0.00005 0.00005 0.00003 0.00008 0.00005 -0.00013 -0.00003 0.00001 0.00002 0.00000 0.00005 -0.00005 0.00001 -0.00006 0.00005 -0.00006 0.00000 0.00007 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00006 -0.00006 0.00087 0.00070 0.00083 0.00158 0.00141 0.00154 -0.00019 -0.00001 0.00013 0.00031 -0.00039 -0.00026 -0.00030 -0.00026 -0.00013 -0.00017 -0.00041 -0.00029 -0.00033 -0.00033 -0.00046 -0.00047 -0.00059 -0.00036 -0.00048 0.00014 0.00014 -0.00010 -0.00009 -0.00005 -0.00004 -0.00023 -0.00032 -0.00010 -0.00019 0.00014 -0.00003 0.00023 0.00006 0.00000 -0.00001 -0.00009 -0.00010 -0.00013 -0.00015 0.00005 0.00002 0.00001 0.00004 0.00002 0.00006 -0.00013 -0.00006 -0.00010 -0.00004 0.00010 0.00004 0.00006 0.00000 0.00005 0.00015 -0.00002 -0.00003 0.00017 0.00012 0.00014 -0.00012 0.00000 0.00006 0.00003 0.00002 -0.00004 0.00000 -0.00007 0.00000 0.00021 0.00006 0.00004 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00020 -0.00042 -0.00009 -0.00033 -0.00003 -0.00013 0.00016 -0.00018 -0.00005 -0.00001 0.00015 0.00001 0.00009 -0.00023 0.00008 -0.00015 0.00004 -0.00002 0.00028 -0.00027 0.00009 0.00019 -0.00003 0.00018 -0.00015 -0.00011 0.00001 0.00010 0.00008 -0.00001 -0.00007 0.00004 -0.00011 0.00005 0.00000 -0.00004 0.00005 0.00001 0.00002 -0.00004 -0.00004 0.00005 -0.00001 -0.00015 0.00008 0.00112 0.00108 0.00137 0.00207 0.00203 0.00233 0.00049 -0.00021 0.00009 -0.00061 -0.00113 -0.00111 -0.00147 -0.00117 -0.00115 -0.00150 -0.00124 -0.00122 -0.00158 0.00022 0.00013 0.00013 0.00004 0.00035 0.00026 -0.00038 -0.00014 -0.00058 -0.00034 -0.00041 -0.00017 0.00015 0.00041 0.00025 0.00051 -0.00027 0.00042 -0.00052 0.00016 -0.00015 -0.00017 0.00010 0.00009 0.00033 0.00043 -0.00035 -0.00025 -0.00019 -0.00012 -0.00017 -0.00010 0.00028 0.00021 0.00017 0.00010 0.00000 0.00007 -0.00007 0.00000 -0.00004 0.00029 -0.00001 -0.00009 0.00017 0.00016 0.00020 -0.00010 -0.00002 0.00009 0.00008 0.00006 -0.00004 0.00001 -0.00013 -0.00004 0.00005 0.00007 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00028 -0.00067 -0.00024 -0.00056 0.00002 -0.00013 0.00011 -0.00019 -0.00012 0.00003 0.00009 -0.00003 0.00024 -0.00039 0.00010 -0.00002 -0.00001 0.00003 0.00031 -0.00019 0.00014 0.00005 -0.00006 0.00018 -0.00013 -0.00012 0.00006 0.00006 0.00009 -0.00007 -0.00002 -0.00003 -0.00012 0.00012 0.00003 -0.00009 0.00007 0.00002 0.00002 -0.00004 -0.00006 0.00007 -0.00001 -0.00021 0.00002 0.00199 0.00178 0.00220 0.00365 0.00345 0.00387 0.00031 -0.00022 0.00023 -0.00030 -0.00152 -0.00138 -0.00177 -0.00142 -0.00128 -0.00167 -0.00166 -0.00151 -0.00191 -0.00012 -0.00033 -0.00033 -0.00055 -0.00001 -0.00022 -0.00025 0.00000 -0.00068 -0.00043 -0.00046 -0.00021 -0.00008 0.00009 0.00014 0.00031 -0.00013 0.00039 -0.00029 0.00022 -0.00015 -0.00018 0.00002 -0.00002 0.00020 0.00028 -0.00031 -0.00023 -0.00018 -0.00008 -0.00015 -0.00004 0.00015 0.00014 0.00007 0.00006 0.00010 0.00010 -0.00001 0.00000 2.43440 2.64892 1.88178 2.36700 2.79751 1.93971 1.93725 2.60072 1.92251 1.94899 2.90402 2.89306 2.09514 2.08906 2.90315 2.08100 2.78023 2.74219 2.70099 2.70761 2.64667 2.06841 2.64477 2.07280 2.69130 2.06765 2.07140 1.90537 1.98540 1.98411 1.95880 2.10285 2.04169 2.13851 1.96120 1.91072 1.88007 1.90412 1.93218 1.87340 1.91601 1.92564 1.89456 1.93081 1.91810 1.87805 2.06261 2.13093 2.08965 2.10737 2.10964 2.06617 2.11144 2.09886 2.07289 2.13104 2.07613 2.07602 2.13180 1.93919 2.20692 2.11081 2.07334 2.09904 2.07767 2.10505 2.10047 2.10779 2.08451 2.09089 -0.04562 -3.08372 -1.07489 1.05745 3.11136 2.93726 -1.21359 0.84033 -3.13102 0.01018 -0.00650 3.13470 -3.00862 1.14532 -0.92605 1.15597 -0.97329 -3.04465 -0.87583 -3.00508 1.20674 -0.04315 3.09740 2.07923 -1.06341 -2.14612 0.99443 1.50869 -1.52394 -2.65091 0.59964 -0.55538 2.69517 -0.00545 3.14075 3.13722 0.00024 0.00366 -3.13755 3.14075 -0.00045 3.13785 -0.00182 0.00076 -3.13891 -3.14125 -0.00023 -0.00005 3.14098 -0.00055 -3.14092 3.13912 -0.00124 0.00026 3.14141 -3.14075 0.00039 0.00003 -3.14111 3.14040 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000016 0.007802 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.545881e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 9 9 10 11 11 13 13 14 14 15 8 12 27 12 7 20 21 10 25 26 7 8 16 17 12 18 9 10 11 13 14 19 15 22 15 23 24 1.2883 1.4016 0.9958 1.2526 1.4803 1.0264 1.025 1.3763 1.0174 1.0313 1.5367 1.5309 1.1087 1.1055 1.5364 1.1012 1.4712 1.4511 1.4293 1.4328 1.4006 1.0946 1.3996 1.0969 1.4242 1.0941 1.0961 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 7 7 20 10 10 25 7 7 7 8 8 16 4 4 4 6 6 12 1 1 6 8 8 10 5 5 9 9 9 14 2 2 3 10 10 15 11 11 15 13 13 14 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 27 20 21 21 25 26 26 8 16 17 16 17 17 6 12 18 12 18 18 6 9 9 10 11 11 9 13 13 14 19 19 3 7 7 15 22 22 15 23 23 14 24 24 109.1855 113.7938 113.6946 112.2631 120.4832 116.9879 122.5214 112.379 109.4835 107.7183 109.0927 110.7076 107.3244 109.8016 110.3251 108.5513 110.6276 109.8976 107.5864 118.1897 122.0852 119.725 120.7464 120.8627 118.3904 120.983 120.2523 118.7647 122.0946 118.9573 118.9481 122.1449 111.1142 126.4406 120.9388 118.799 120.2622 119.0407 120.609 120.3502 120.7707 119.4293 119.8 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 27 27 20 20 20 21 21 21 25 25 26 26 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 4 4 6 6 18 18 1 1 6 6 8 8 11 11 8 8 10 10 5 5 9 9 9 9 19 19 10 10 22 22 11 11 23 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 7 6 12 18 6 12 18 9 13 9 13 4 12 18 4 12 18 4 12 18 1 9 1 9 1 9 2 3 2 3 2 3 10 11 10 11 5 13 5 13 14 19 14 19 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 -2.6021 -176.6853 -61.7002 60.4852 178.1419 168.0835 -69.7311 47.9256 -179.4117 0.5956 -0.3854 179.6219 -172.2941 65.7006 -52.9576 66.3135 -55.6918 -174.35 -50.0864 -172.0917 69.2501 -2.4656 177.4869 119.15 -60.8975 -122.9632 56.9893 86.4557 -87.3158 -151.8467 34.3818 -31.7942 154.4344 -0.308 179.9464 179.7414 -0.0042 0.2169 -179.7904 179.9687 -0.0385 179.794 -0.0941 0.0425 -179.8456 -179.9921 -0.0293 0.015 179.9779 -0.0213 -179.9569 179.8668 -0.0688 0.0066 179.9812 -179.9557 0.0189 -0.0039 -179.9784 179.9319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:14,15,11,13,6,9,10,7,8,12,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s8;s5s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s11;s4;s4;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252360 0.000000 3.891347 2.267188 0.000000 4.216242 3.337515 2.966965 0.000000 2.664954 4.762893 4.866682 6.354715 0.000000 2.389138 3.511350 3.015158 2.441013 4.298524 0.000000 2.787118 2.389205 2.442590 1.464976 4.966098 1.529555 0.000000 1.230335 3.641368 3.537260 3.801021 2.878674 1.519165 2.526428 0.000000 2.355700 4.873839 4.360581 5.016068 2.441782 2.611293 3.879515 1.492749 0.000000 2.850407 5.288754 4.922164 6.117628 1.412884 3.813250 4.863424 2.487114 1.376993 0.000000 3.519509 5.892087 5.035971 5.296453 3.714501 2.965941 4.456923 2.453573 1.378257 2.415944 0.000000 3.113528 1.359000 1.224417 2.404102 4.663638 2.508420 1.520603 3.015605 4.178728 4.830227 4.981226 0.000000 4.222636 6.614183 6.016329 7.292949 2.420686 4.955296 6.130154 3.760597 2.385212 1.394869 2.789631 6.086714 0.000000 4.700399 7.105933 6.109859 6.619366 4.202509 4.337306 5.813051 3.738630 2.386072 2.789738 1.394987 6.207312 2.415832 0.000000 4.981468 7.416747 6.538073 7.508759 3.700296 5.166257 6.530498 4.247086 2.754610 2.416009 2.415934 6.681837 1.394843 1.394702 0.000000 3.203203 3.964805 2.772575 2.684852 4.554767 1.097290 2.162772 2.139763 2.714141 3.892277 2.780484 2.734743 4.850830 4.014099 4.900160 0.000000 2.927111 4.382143 4.033973 2.691083 4.992229 1.096657 2.166399 2.127784 3.047092 4.365719 3.062004 3.460988 5.408366 4.423619 5.431815 1.781542 0.000000 2.614516 2.413675 3.298724 2.097702 5.105087 2.172988 1.095527 2.781326 4.262344 5.170006 4.960899 2.154939 6.505879 6.341111 7.004731 3.076333 2.514332 0.000000 3.828728 5.982837 5.067305 4.771559 4.607433 2.653538 4.176774 2.684953 2.167535 3.409303 1.085080 4.958387 3.874343 2.136741 3.388469 2.438600 2.444628 4.712220 0.000000 4.685216 3.764190 2.717819 1.019285 6.516782 2.646602 2.053298 4.062830 5.064156 6.162815 5.200822 2.602073 7.228379 6.428018 7.342882 2.453082 3.001107 2.950043 4.661219 0.000000 4.780748 3.208703 3.182343 1.019058 6.935300 3.335427 2.049012 4.561169 5.851586 6.860836 6.245152 2.577727 8.086792 7.571593 8.397858 3.610821 3.638822 2.399361 5.770018 1.635082 0.000000 4.926187 7.186463 6.689234 8.204332 2.655536 5.914692 6.986519 4.646848 3.378571 2.163123 3.876687 6.794121 1.087128 3.395729 2.146661 5.827139 6.424370 7.319816 4.961275 8.147460 8.946417 0.000000 5.633728 7.967931 6.831276 7.108387 5.288567 4.969035 6.477557 4.606674 3.373674 3.875810 2.154373 6.976791 3.399949 1.086076 2.153789 4.550858 4.896695 7.047831 2.455296 6.844731 8.096337 4.290306 0.000000 6.048227 8.456071 7.502042 8.536172 4.572790 6.220769 7.596174 5.333137 3.840690 3.400271 3.400111 7.716267 2.154171 2.153852 1.086080 5.894828 6.453576 8.088315 4.281153 8.321171 9.434265 2.468819 2.480371 0.000000 3.609200 5.475917 5.617092 7.310904 1.011665 5.300113 5.919782 3.890294 3.344160 2.105679 4.518255 5.491595 2.614163 4.776438 4.003025 5.508038 6.001570 6.039932 5.480721 7.451573 7.852390 2.413808 5.846280 4.701388 0.000000 2.005672 3.879914 4.336892 5.742824 1.010251 3.904311 4.306668 2.550220 2.681348 2.117417 4.054525 3.957248 3.341090 4.808212 4.525541 4.320910 4.653152 4.331386 4.784176 6.010296 6.229379 3.663093 5.880808 5.467298 1.745781 0.000000 3.913312 0.980946 2.387330 4.111661 4.932467 4.282536 3.262865 4.300460 5.367480 5.592961 6.434587 1.949802 6.851006 7.553796 7.734628 4.580484 5.230943 3.391166 6.624319 4.385618 3.909826 7.313019 8.445448 8.730879 5.510877 4.087094 0.000000 1.1602734 0.3555244 0.3122633 -10.03410 -9.98730 -9.95323 -9.94848 -9.90915 -9.90723 -9.90664 -9.90435 -9.90052 -9.89484 -1.04047 -0.97645 -0.95377 -0.83930 -0.83800 -0.77759 -0.71699 -0.69290 -0.67158 -0.63756 -0.58017 -0.56597 -0.54331 -0.50584 -0.48239 -0.47895 -0.46143 -0.44767 -0.43320 -0.41958 -0.41644 -0.40678 -0.40255 -0.39262 -0.39212 -0.36885 -0.35946 -0.35229 -0.33844 -0.32910 -0.32081 -0.31769 -0.31350 -0.28388 -0.27457 -0.24515 -0.23458 -0.20314 -0.19939 -0.17844 -0.08006 -0.04844 -0.02637 -0.00183 0.03502 0.06823 0.07588 0.09387 0.10102 0.11994 0.12452 0.12900 0.13621 0.14497 0.14780 0.14927 0.16672 0.18291 0.18577 0.19419 0.20392 0.20625 0.22062 0.22837 0.23639 0.24069 0.26436 0.27203 0.28086 0.29160 0.29796 0.30717 0.33127 0.33498 0.34860 0.35491 0.36276 0.37312 0.37623 0.38276 0.38567 0.39267 0.40124 0.40683 0.41742 0.43102 0.43677 0.44200 0.45763 0.47386 0.48194 0.48842 0.49516 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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 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 -18.81519 -18.76755 -18.75406 -13.99819 -13.99064 -10.03410 -9.98730 -9.95323 -9.94848 -9.90915 -9.90723 -9.90664 -9.90435 -9.90052 -9.89484 -1.04047 -0.97645 -0.95377 -0.83930 -0.83800 -0.77759 -0.71699 -0.69290 -0.67158 -0.63756 -0.58017 -0.56597 -0.54331 -0.50584 -0.48239 -0.47895 -0.46143 -0.44767 -0.43320 -0.41958 -0.41644 -0.40678 -0.40255 -0.39262 -0.39212 -0.36885 -0.35946 -0.35229 -0.33844 -0.32910 -0.32081 -0.31769 -0.31350 -0.28388 -0.27457 -0.24515 -0.23458 -0.20314 -0.19939 -0.17844 -0.08006 -0.04844 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AuxInfo=1/0/N:14,15,11,13,6,9,10,7,8,12,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s8;s5s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s11;s4;s4;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.501931 0.000000 3.351845 2.324163 0.000000 4.204328 3.153128 3.258973 0.000000 2.629254 6.003321 5.492776 6.665553 0.000000 2.422099 3.709947 2.941773 2.468586 4.442730 0.000000 2.740000 2.424097 2.493115 1.480290 5.261511 1.536699 0.000000 1.288251 4.080478 3.385089 3.836814 2.912926 1.530906 2.548821 0.000000 2.416092 5.518322 4.528111 5.055887 2.460877 2.596467 3.921154 1.471204 0.000000 2.901522 6.314375 5.452917 6.349804 1.376292 3.933471 5.087025 2.540243 1.451066 0.000000 3.703992 6.416096 5.163184 5.300288 3.741840 2.965265 4.487791 2.522843 1.429302 2.474024 0.000000 2.880536 1.401595 1.252610 2.476197 5.373533 2.526914 1.536354 3.078326 4.456117 5.421794 5.200905 0.000000 4.330592 7.712691 6.679680 7.536059 2.435998 5.077557 6.369346 3.836678 2.481834 1.432805 2.820154 6.753155 0.000000 4.889841 7.775624 6.431139 6.664445 4.241018 4.364333 5.888297 3.817542 2.476232 2.864815 1.400569 6.560563 2.454892 0.000000 5.130310 8.338183 7.091120 7.666251 3.715769 5.245916 6.697008 4.322679 2.851524 2.464477 2.434414 7.228824 1.399562 1.424167 0.000000 3.131545 4.092939 2.682507 2.767843 4.902738 1.108722 2.174223 2.164102 2.882410 4.249056 2.929427 2.730787 5.248545 4.249521 5.247904 0.000000 3.168428 4.532809 3.978099 2.608708 4.928428 1.105477 2.148844 2.182339 2.879475 4.258730 2.896687 3.464825 5.248469 4.217613 5.231370 1.783622 0.000000 2.601981 2.472677 3.294604 2.107431 5.133538 2.173951 1.101239 2.744437 4.144384 5.143593 4.890069 2.143712 6.477933 6.262506 6.941461 3.085972 2.541986 0.000000 4.015705 6.201749 4.903987 4.617244 4.633273 2.556449 4.071519 2.731049 2.180799 3.465572 1.094568 4.921747 3.914685 2.154921 3.424346 2.354179 2.298843 4.613866 0.000000 4.719439 3.616882 3.143316 1.026364 7.076766 2.741705 2.114382 4.201134 5.292014 6.645077 5.354881 2.742216 7.751453 6.669980 7.760476 2.615552 2.940467 2.995108 4.564546 0.000000 4.777070 3.028685 3.725392 1.025045 7.337262 3.383605 2.112231 4.624596 5.928783 7.155422 6.270566 2.811498 8.398001 7.643955 8.604241 3.750326 3.524083 2.384713 5.620697 1.703325 0.000000 5.001738 8.421422 7.477070 8.500606 2.664340 6.057361 7.267725 4.719356 3.472763 2.184090 3.917022 7.558315 1.096869 3.449787 2.170066 6.262877 6.268898 7.300186 5.011548 8.752450 9.325888 0.000000 5.847237 8.527818 7.084110 7.098363 5.335123 4.979037 6.513348 4.694394 3.466429 3.958951 2.172398 7.255611 3.443973 1.094149 2.190921 4.736714 4.694200 6.963260 2.487526 7.001696 8.099994 4.350848 0.000000 6.206292 9.427176 8.127718 8.710422 4.594239 6.311716 7.778854 5.418825 3.947672 3.452943 3.427792 8.308935 2.160533 2.186652 1.096149 6.266227 6.247644 8.026991 4.328824 8.771889 9.659901 2.490940 2.521791 0.000000 3.563285 6.829549 6.370474 7.665296 1.017358 5.460028 6.247055 3.930088 3.385823 2.085613 4.557375 6.287489 2.639063 4.830024 4.031451 5.898921 5.928792 6.071580 5.519251 8.084703 8.311927 2.428499 5.907495 4.734090 0.000000 1.811924 5.061937 4.799841 5.997364 1.031314 3.980196 4.544955 2.493176 2.611605 2.060591 4.027561 4.562883 3.352080 4.805428 4.522173 4.544385 4.580274 4.338759 4.744338 6.474916 6.582602 3.688095 5.884916 5.478138 1.796323 0.000000 4.059045 0.995805 2.398748 3.972616 6.378881 4.448874 3.292231 4.707692 6.078723 6.774658 7.007431 1.968104 8.154854 8.327870 8.828491 4.672322 5.360300 3.443391 6.838373 4.269457 3.834371 8.807828 9.094597 9.900733 7.138183 5.440117 0.000000 1.2676331 0.3125827 0.2728778 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5961 LenP2D= 20090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.188797923389 -722.302956856959 -0.114158933569 -722.418111516079 -0.115154659120 -721.650824772542 0.767286743537 -722.450452810860 -0.799628038318 -722.526933498268 -0.076480687407 -722.530097212449 -0.003163714181 -722.530282360126 -0.000185147677 -722.530305967286 -0.000023607160 -722.530310797300 -0.000004830014 -722.530352428887 -0.000041631587 -722.530352391857 0.000000037030 -722.530352601438 -0.000000209581 -722.530352666305 -0.000000064867 -722.530352688121 -0.000000021816 -722.530352688411 -0.000000000290 -722.530352688445 -0.000000000034 -722.530352688449 -0.000000000003 -722.530352688 18 7.201495646134e+02 -3.656571265935e+03 1.230293697295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41578473e-01 -4.08352636e-01 5.36476541e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.027842840 -0.047494630 -0.030282638 -0.011925343 -0.015410029 -0.021205540 0.008687468 0.007520216 0.046582350 -0.006581140 0.008367552 -0.001813819 0.012422531 0.015291389 0.008831220 0.005127661 -0.002017235 0.002384623 0.001277683 0.002425875 -0.004491982 0.024944556 0.029966932 0.021625712 -0.059240802 0.019304001 -0.014083315 -0.000099927 -0.064516815 -0.004275141 0.021022109 0.020596046 0.009724332 0.009253015 0.001494834 -0.030938379 0.021662143 -0.000742290 0.007613727 0.002633661 0.022271305 -0.000582298 0.007359165 -0.007460596 0.002643383 -0.000025966 0.004666642 0.004236699 -0.004297202 0.006868076 -0.003029403 0.001201554 -0.002943028 -0.001795525 -0.006355965 0.002889817 -0.001311091 0.005004772 0.007843724 0.008479984 -0.012481153 0.000730428 -0.005809367 0.002015197 -0.006098827 0.000851487 0.002873613 0.005611547 0.000524838 0.006031906 0.000005880 0.002194208 0.003033693 -0.002168309 0.002340673 -0.003796849 0.001289188 -0.008447994 -0.001903538 -0.008291692 0.010033256 0.064516815 0.016502309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.561022839475 -722.561039608255 -0.000016768780 -722.561039221116 0.000000387139 -722.561039713826 -0.000000492710 -722.561039739608 -0.000000025782 -722.561039746858 -0.000000007250 -722.561039747231 -0.000000000374 -722.561039747258 -0.000000000027 -722.561039747255 0.000000000003 -722.561039747 9 7.191363145138e+02 -3.610193177173e+03 1.207930982478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 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 -18.804411 -18.759404 -18.753099 -14.007757 -13.990536 -10.026926 -9.986724 -9.964882 -9.948634 -9.917097 -9.916269 -9.914576 -9.908988 -9.907455 -9.903243 -1.008903 -0.944154 -0.928668 -0.847664 -0.820984 -0.769089 -0.710660 -0.685662 -0.666068 -0.624526 -0.578764 -0.558731 -0.533899 -0.502656 -0.484337 -0.471942 -0.455625 -0.453669 -0.426165 -0.416453 -0.406849 -0.401832 -0.391116 -0.385809 -0.384709 -0.356762 -0.352518 -0.345327 -0.332367 -0.326537 -0.321964 -0.310242 -0.305985 -0.280730 -0.268738 -0.236952 -0.233906 -0.209290 -0.190031 -0.183937 -0.089504 -0.045181 -0.028228 -0.002498 0.040133 0.069555 0.072725 0.093781 0.098230 0.111361 0.121886 0.124587 0.127571 0.141145 0.145481 0.155194 0.170939 0.176610 0.183978 0.194221 0.203019 0.206145 0.213893 0.222638 0.228719 0.243580 0.267315 0.270257 0.271892 0.283362 0.293228 0.314616 0.325015 0.333483 0.340340 0.353382 0.359790 0.362727 0.364037 0.371748 0.384880 0.388724 0.394384 0.402138 0.413808 0.415705 0.429792 0.435587 0.449555 0.459403 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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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|27 H 1S|2S 1.13250 0.85922 0.96449 0.89451 1.29074 1.08267 1.00295 0.44263 0.25417 0.38719 1.13238 0.85936 0.95503 0.88945 1.14196 1.11649 1.18426 0.38467 0.34430 0.40804 1.13254 0.85916 0.97638 0.85044 1.14730 1.16967 1.05957 0.40949 0.42806 0.21835 1.15932 0.83111 0.83496 0.78309 0.99447 1.00021 1.07505 0.25351 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0.51453 0.26517 0.51561 0.25481 0.51582 0.25735 0.49606 0.20355 0.46290 0.15630 0.47387 0.15467 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.311090 -0.415937 -0.250948 -0.567791 -0.674540 -0.546288 -0.211007 0.198515 0.150883 0.315338 -0.314133 0.201036 -0.408076 -0.299661 -0.193930 0.248000 0.265836 0.275236 0.244711 0.273500 0.290992 0.220298 0.229578 0.226832 0.300394 0.380791 0.371460 0.00000 3.95593043e-01 2.81686749e-02 -1.30588916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0055 0.0716 -0.3319 1.0613 -67.0666 -76.2860 -96.8077 -5.1092 -0.7087 2.4913 12.9868 3.7675 -16.7543 -5.1092 -0.7087 2.4913 -13.6237 -24.9378 -35.4443 17.6627 -14.4822 10.0500 3.8587 0.8704 6.2179 9.7496 -3276.2671 -772.6680 -321.5022 3.9886 -10.7286 3.6984 21.4311 65.8939 -12.2760 -640.7956 -765.0258 -205.7267 -16.8799 -45.3780 11.6838 0 -722.5610397 8.212E-9 3.012E-5 9.6553791,2.8010102,-12.4563893,-3.7985517,-0.5269302,1.8522234 C01 [X(C10H12N2O3)] 0.395593 0.0281687 -0.1305889 @ -0.000036564 -0.000006351 -0.000013990 -0.000056892 -0.000039342 -0.000040149 -0.000012749 -0.000004379 -0.000044870 0.000045764 0.000043760 -0.000085909 0.000025413 0.000001305 0.000006693 -0.000000827 0.000031415 0.000029810 -0.000011806 -0.000125439 0.000050557 0.000000200 0.000006732 0.000013506 -0.000005644 0.000014437 -0.000005997 0.000039743 -0.000012122 -0.000043851 0.000019177 -0.000009613 0.000012147 0.000069006 0.000048321 0.000075852 -0.000020327 0.000004038 0.000015103 -0.000017376 -0.000000221 0.000001880 0.000017398 -0.000013488 -0.000000276 -0.000014438 -0.000000793 -0.000012544 0.000003298 -0.000006978 -0.000006908 0.000012089 0.000040831 -0.000016526 0.000013091 -0.000009002 0.000006037 0.000005071 0.000010013 0.000046039 -0.000060411 -0.000003492 0.000028393 -0.000001695 -0.000011297 -0.000005853 0.000007215 -0.000001203 0.000005016 -0.000005956 0.000000383 -0.000002190 0.000007251 0.000010103 -0.000003879 -0.000033211 0.000017314 -0.000002633 0.000013182 0.000015070 -0.000005459 196.11859999999996 AuxInfo=1/0/N:14,15,11,13,6,9,10,7,8,12,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s8;s5s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s11;s4;s4;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000161166 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:14,15,11,13,6,9,10,7,8,12,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s8;s5s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s11;s4;s4;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32639.inp" -scrdir="/scratch/" chk=000161166-Freq.chk nprocshared=8 mem=21GB #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 000161166 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000038 0.021431 0.007296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.042913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.5648779998 174 408 174 55 55 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 27 27 27 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 0 196.11859999999996 AuxInfo=1/0/N:14,15,11,13,6,9,10,7,8,12,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s8;s5s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s11;s4;s4;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.501931 0.000000 3.351846 2.324163 0.000000 4.204328 3.153128 3.258972 0.000000 2.629254 6.003321 5.492777 6.665553 0.000000 2.422098 3.709947 2.941773 2.468587 4.442729 0.000000 2.740000 2.424096 2.493115 1.480290 5.261511 1.536700 0.000000 1.288250 4.080478 3.385090 3.836814 2.912926 1.530906 2.548822 0.000000 2.416091 5.518321 4.528111 5.055887 2.460877 2.596466 3.921153 1.471203 0.000000 2.901522 6.314375 5.452917 6.349804 1.376292 3.933470 5.087025 2.540243 1.451066 0.000000 3.703992 6.416096 5.163184 5.300288 3.741839 2.965265 4.487792 2.522843 1.429303 2.474023 0.000000 2.880536 1.401595 1.252610 2.476196 5.373533 2.526913 1.536353 3.078326 4.456117 5.421794 5.200905 0.000000 4.330592 7.712691 6.679681 7.536059 2.435998 5.077557 6.369347 3.836678 2.481835 1.432805 2.820153 6.753155 0.000000 4.889841 7.775624 6.431140 6.664446 4.241018 4.364333 5.888298 3.817542 2.476232 2.864814 1.400569 6.560563 2.454892 0.000000 5.130309 8.338183 7.091121 7.666251 3.715768 5.245915 6.697008 4.322678 2.851524 2.464476 2.434413 7.228824 1.399562 1.424167 0.000000 3.131545 4.092939 2.682507 2.767843 4.902738 1.108722 2.174224 2.164102 2.882410 4.249056 2.929427 2.730787 5.248545 4.249521 5.247903 0.000000 3.168428 4.532808 3.978099 2.608708 4.928428 1.105477 2.148845 2.182339 2.879475 4.258730 2.896687 3.464824 5.248469 4.217613 5.231370 1.783622 0.000000 2.601981 2.472677 3.294604 2.107431 5.133538 2.173952 1.101239 2.744437 4.144383 5.143593 4.890069 2.143712 6.477933 6.262506 6.941461 3.085972 2.541986 0.000000 4.015704 6.201749 4.903987 4.617244 4.633273 2.556449 4.071519 2.731049 2.180799 3.465572 1.094569 4.921746 3.914686 2.154922 3.424347 2.354179 2.298843 4.613866 0.000000 4.719438 3.616882 3.143316 1.026364 7.076765 2.741705 2.114382 4.201134 5.292013 6.645077 5.354881 2.742216 7.751452 6.669980 7.760476 2.615552 2.940467 2.995108 4.564545 0.000000 4.777070 3.028685 3.725391 1.025045 7.337262 3.383606 2.112231 4.624597 5.928783 7.155422 6.270566 2.811498 8.398001 7.643955 8.604241 3.750326 3.524083 2.384713 5.620697 1.703325 0.000000 5.001737 8.421422 7.477071 8.500606 2.664339 6.057360 7.267725 4.719356 3.472763 2.184090 3.917022 7.558315 1.096869 3.449787 2.170065 6.262877 6.268898 7.300186 5.011549 8.752450 9.325889 0.000000 5.847237 8.527818 7.084110 7.098363 5.335123 4.979037 6.513349 4.694394 3.466429 3.958950 2.172397 7.255611 3.443973 1.094149 2.190921 4.736713 4.694200 6.963260 2.487526 7.001695 8.099994 4.350848 0.000000 6.206292 9.427176 8.127718 8.710422 4.594239 6.311716 7.778854 5.418825 3.947673 3.452943 3.427792 8.308935 2.160533 2.186652 1.096149 6.266227 6.247644 8.026991 4.328824 8.771888 9.659901 2.490940 2.521791 0.000000 3.563284 6.829548 6.370474 7.665295 1.017358 5.460027 6.247054 3.930087 3.385823 2.085613 4.557374 6.287488 2.639064 4.830024 4.031451 5.898921 5.928791 6.071580 5.519251 8.084702 8.311927 2.428500 5.907495 4.734090 0.000000 1.811924 5.061937 4.799841 5.997364 1.031315 3.980196 4.544955 2.493176 2.611605 2.060592 4.027561 4.562883 3.352080 4.805428 4.522173 4.544385 4.580274 4.338759 4.744338 6.474916 6.582602 3.688095 5.884917 5.478138 1.796322 0.000000 4.059046 0.995805 2.398748 3.972616 6.378882 4.448875 3.292231 4.707692 6.078723 6.774658 7.007432 1.968105 8.154854 8.327870 8.828491 4.672322 5.360300 3.443392 6.838374 4.269457 3.834372 8.807828 9.094597 9.900733 7.138182 5.440118 0.000000 C10H12N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:14,15,11,13,6,9,10,7,8,12,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1/rA:27O1OO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s1s6;s8;s5s9;s9;s2s3s7;s10;s11;s13s14;s6;s6;s7;s11;s4;s4;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2676334 0.3125827 0.2728778 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= 6555 NPrTT= 33762 LenC2= 5961 LenP2D= 20090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.237642101677 -722.340595425802 -0.102953324125 -722.426673666687 -0.086078240885 -721.783813298233 0.642860368454 -722.502528524762 -0.718715226529 -722.552652759417 -0.050124234655 -722.560741074050 -0.008088314634 -722.561165576117 -0.000424502067 -722.561195593034 -0.000030016917 -722.561207575436 -0.000011982402 -722.561022560172 0.000185015264 -722.561022335529 0.000000224642 -722.561022749263 -0.000000413733 -722.561022815017 -0.000000065755 -722.561022834237 -0.000000019220 -722.561022834905 -0.000000000668 -722.561022835146 -0.000000000242 -722.561022835158 -0.000000000012 -722.561022835167 -0.000000000009 -722.561022835 19 7.191364250808e+02 -3.610193518790e+03 1.207931192874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 2818572288 MDV= 2702552208 LenX= 2702552208 LenY= 2702521491 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 4.35D+02 1.39D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.21D+02 3.27D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 3.65D-01 6.68D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 1.52D-04 1.42D-03. 60 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 3.06D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 2.90D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 9.60D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.611 5.775 146.328 -12.989 -5.250 79.127 325.666 26.538 320.557 -41.456 -26.834 146.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT974.900S Tue Sep 5 13:11:03 2017 -18.80441 -18.75940 -18.75310 -14.00776 -13.99054 -10.02692 -9.98672 -9.96488 -9.94864 -9.91709 -9.91626 -9.91457 -9.90898 -9.90745 -9.90324 -1.00890 -0.94415 -0.92867 -0.84766 -0.82099 -0.76909 -0.71066 -0.68566 -0.66607 -0.62452 -0.57876 -0.55873 -0.53390 -0.50266 -0.48434 -0.47194 -0.45562 -0.45367 -0.42616 -0.41645 -0.40685 -0.40183 -0.39111 -0.38581 -0.38471 -0.35676 -0.35252 -0.34533 -0.33237 -0.32654 -0.32196 -0.31024 -0.30598 -0.28073 -0.26874 -0.23695 -0.23390 -0.20929 -0.19003 -0.18394 -0.08950 -0.04518 -0.02823 -0.00249 0.04013 0.06955 0.07273 0.09379 0.09824 0.11136 0.12189 0.12459 0.12757 0.14115 0.14548 0.15520 0.17095 0.17661 0.18398 0.19422 0.20302 0.20616 0.21391 0.22265 0.22873 0.24361 0.26732 0.27028 0.27191 0.28337 0.29324 0.31464 0.32503 0.33349 0.34035 0.35340 0.35980 0.36273 0.36404 0.37175 0.38488 0.38875 0.39439 0.40215 0.41381 0.41571 0.42979 0.43560 0.44955 0.45941 0.46848 0.48020 0.49028 0.49782 0.50893 0.51398 0.51829 0.55111 0.56701 0.59057 0.60307 0.61535 0.61930 0.63135 0.63801 0.66212 0.68126 0.68672 0.71325 0.73222 0.75964 0.79122 0.81120 0.82251 0.84243 0.87019 0.89244 0.89885 0.91478 0.93557 0.94554 0.95536 0.97755 0.98479 0.99144 1.00747 1.03311 1.06832 1.11025 1.11229 1.12647 1.14342 1.18953 1.20189 1.21444 1.25354 1.32910 1.40906 1.42828 1.45693 1.48584 1.63648 1.69706 1.73432 22.29728 22.42170 22.51451 22.56628 22.57943 22.61521 22.66320 22.67878 22.72082 22.77420 31.47866 31.50201 41.46173 41.54691 41.55747 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.311163 -0.415955 -0.250951 -0.567824 -0.674559 -0.546334 -0.211050 0.198712 0.150890 0.315334 -0.314171 0.201100 -0.408074 -0.299681 -0.193928 0.247996 0.265831 0.275238 0.244714 0.273517 0.291003 0.220289 0.229581 0.226827 0.300395 0.380802 0.371461 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 N C C C C C C C C C C -0.311163 -0.044493 -0.250951 -0.003304 0.006637 -0.032507 0.064188 0.198712 0.150890 0.315334 -0.069456 0.201100 -0.187785 -0.070101 0.032899 0.00000 -3.98050946e-01 -2.70398358e-02 -1.23082543e-01 1.83611452e+02 5.77511146e+00 1.46328052e+02 -1.29888551e+01 -5.25033824e+00 7.91269538e+01 -13.4240 -9.0750 -1.8611 0.0005 0.0007 0.0009 28.9885 40.7982 56.9720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7730 40.7947 56.9587 90.0248 116.9560 142.7171 187.1672 230.9479 253.8041 256.1963 284.5429 320.9838 369.0803 414.1022 416.6271 448.0541 487.1265 512.5276 514.6188 554.1148 561.4550 594.4912 614.8659 646.1021 653.4827 706.4321 732.8785 755.1963 760.6449 796.6232 812.1929 838.9943 850.3684 941.6509 957.4367 978.3370 983.6535 1021.2194 1027.8693 1054.6064 1064.0848 1104.2151 1142.4268 1159.5346 1177.7301 1210.5133 1242.5881 1266.3138 1286.8783 1333.2427 1337.0500 1354.4856 1367.6621 1406.4472 1422.3869 1440.5649 1477.2544 1524.0334 1571.3651 1595.2665 1631.3791 1641.0991 1653.6218 2987.8175 3052.4813 3082.3734 3119.7446 3139.4682 3148.9906 3170.6566 3333.5910 3448.2532 3506.7574 3579.5555 3631.1794 6.3276 5.2892 8.3168 6.1519 4.0696 6.2128 3.6919 4.1143 3.1138 3.5852 3.0833 1.3211 6.6023 5.1196 3.3991 3.4839 1.1972 3.5026 2.6924 6.2282 2.4418 1.4029 2.8389 1.5772 4.8263 4.8519 2.2614 1.5626 3.1863 3.5185 1.3087 4.8937 1.5590 1.4973 2.3392 1.4352 2.4622 2.8264 2.3534 2.0114 1.7531 2.5829 1.3004 1.3187 1.0601 1.4739 1.6623 1.9444 1.7234 1.7192 2.4054 1.5486 1.8260 3.8734 1.5560 2.0045 2.2968 4.3572 5.4211 1.4931 6.3042 1.1131 7.2710 1.0617 1.0963 1.0872 1.0868 1.0887 1.0933 1.0999 1.0595 1.0448 1.0639 1.0980 1.0918 0.0031 0.0052 0.0159 0.0294 0.0328 0.0746 0.0762 0.1293 0.1182 0.1386 0.1471 0.0802 0.5299 0.5172 0.3476 0.4121 0.1674 0.5421 0.4201 1.1267 0.4535 0.2921 0.6324 0.3879 1.2143 1.4266 0.7156 0.5251 1.0862 1.3156 0.5086 2.0296 0.6642 0.7822 1.2634 0.8094 1.4037 1.7367 1.4649 1.3181 1.1695 1.8555 0.9999 1.0446 0.8663 1.2725 1.5122 1.8370 1.6815 1.8005 2.5336 1.6739 2.0124 4.5143 1.8548 2.4509 2.9532 5.9627 7.8866 2.2388 9.8852 1.7663 11.7143 5.5844 6.0183 6.0861 6.2319 6.3225 6.3875 6.5148 6.9370 7.3193 7.7082 8.2888 8.4817 1.3808 1.1446 2.2836 0.9515 0.5508 0.2480 0.2183 4.3700 8.0724 7.3402 9.0025 54.7743 11.8615 1.3749 5.7356 2.4153 122.7520 57.7207 4.4378 1.2682 18.0955 174.2035 26.7461 180.6313 31.7516 35.7723 54.5607 67.2484 39.9089 20.5815 65.4915 2.1983 1.9112 6.7827 15.7273 1.6539 18.3491 58.8118 74.6047 218.7880 4.6789 17.8877 3.6267 15.2654 20.0098 10.3934 46.4510 62.3146 26.8613 66.2113 36.1726 8.9447 34.6509 25.2472 30.6019 24.3471 62.2961 200.4942 28.7952 209.9010 180.1193 48.7329 183.0093 10.6453 3.1735 9.3978 8.3596 7.6321 28.0324 19.4179 115.6594 2.7770 20.0248 3.5966 52.8782 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.02 -0.24 0.10 -0.10 0.27 -0.19 -0.10 0.06 0.03 0.09 -0.12 -0.05 -0.01 -0.15 0.01 0.04 -0.14 0.02 0.07 -0.03 -0.01 0.03 -0.14 0.01 0.02 -0.04 -0.01 0.00 -0.04 0.05 0.02 0.06 -0.03 -0.05 0.10 0.01 -0.01 0.08 0.07 0.01 0.18 0.05 0.00 0.19 -0.04 -0.02 -0.18 0.05 0.09 -0.21 0.06 0.18 0.03 0.06 0.03 0.06 -0.02 -0.02 -0.19 0.05 0.14 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