Gaussian 09 GINC-KIMIK2032 CBGUSER 000214626 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:11,10,8,7,12,14,6,13,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OO1N1C3C3C3C3C3C3C3CC3C3C2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s7s8;s6;s9;s1s12;s3s13;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8764.inp" -scrdir="/scratch/" chk=000214626.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 4 13 9 14 5 6 7 9 8 11 10 15 10 16 12 17 18 19 20 13 21 14 1.4023 1.3884 1.2111 1.1542 1.398 1.4154 1.4093 1.4841 1.3954 1.4883 1.3894 1.0944 1.4068 1.0917 1.4812 1.0901 1.102 1.0974 1.102 1.3428 1.093 1.4402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 5 4 4 7 4 4 8 5 5 10 6 6 10 2 2 5 7 7 8 6 6 6 18 18 19 9 9 13 1 1 12 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 5 6 6 7 9 9 8 11 11 10 15 15 10 16 16 5 12 12 8 17 17 18 19 20 19 20 20 13 21 21 12 14 14 116.7074 122.6427 114.1742 123.1831 118.1656 120.7657 121.0687 116.8114 120.4802 122.7083 119.9661 118.6149 121.419 121.2045 119.547 119.2485 123.8073 122.7783 113.4142 120.6693 120.0397 119.2909 111.198 112.9072 111.2032 107.364 106.4839 107.3644 121.5059 115.8435 122.6505 124.9639 108.8117 126.2244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 3 3 14 14 13 13 20 20 -1 -2 180.5875 estimate D2E/DX2|estimate D2E/DX2 180.1386 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 13 13 4 4 1 1 6 6 1 1 5 5 4 4 9 9 4 4 7 7 4 4 11 11 4 4 4 8 8 8 5 5 15 15 6 6 16 16 2 2 5 5 9 9 21 21 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 4 4 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 6 12 14 7 9 7 9 8 11 8 11 10 15 10 15 2 12 2 12 10 16 10 16 18 19 20 18 19 20 8 17 8 17 7 17 7 17 13 21 13 21 1 14 1 14 0.0174 -179.9761 -0.0142 179.979 -179.9894 0.0227 0.0035 -179.9844 179.9914 0.0001 -0.002 -179.9934 -0.0029 -179.9941 179.985 -0.0062 -179.9199 -0.0608 0.0925 179.9516 0.0 -179.9967 179.9911 -0.0056 59.3587 -179.8849 -59.1241 -120.6322 0.1243 120.8851 0.001 -179.9979 179.992 -0.0069 0.0005 179.9994 179.9972 -0.0039 179.9254 -0.095 0.0646 -179.9559 -0.0296 179.9783 179.9922 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4539 LenP2D= 16040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.51D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00920 0.01023 0.01288 0.01553 0.01660 0.01802 0.01937 0.01958 0.02013 0.02061 0.02094 0.02103 0.02147 0.02240 0.02585 0.06381 0.07283 0.07321 0.07369 0.14407 0.15854 0.16000 0.16000 0.16000 0.16030 0.16158 0.21151 0.22089 0.23502 0.24012 0.24679 0.24973 0.25019 0.25156 0.25360 0.30870 0.32977 0.33462 0.33547 0.33947 0.34107 0.34313 0.34553 0.34605 0.34820 0.38989 0.39953 0.41367 0.42792 0.44074 0.44567 0.45171 0.45919 0.47192 0.53336 0.79972 1.14615 RFO step: Lambda=-1.48576322D-07. 1 2 0.00047085 0.00000049 0.00000056 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67895 2.64195 2.40544 2.25783 2.68439 2.68303 2.68202 2.81207 2.66715 2.86064 2.65154 2.06835 2.68643 2.07088 2.78347 2.06851 2.08821 2.08291 2.08816 2.59868 2.06476 2.71336 2.06206 2.11859 2.01241 2.15218 2.06500 2.10742 2.11077 2.03022 2.11364 2.13933 2.09283 2.05493 2.13543 2.12751 2.06838 2.08730 2.15064 2.13249 2.00006 2.09864 2.09759 2.08696 1.94243 1.93302 1.94247 1.89229 1.85864 1.89239 2.12094 2.06904 2.09321 2.15730 1.95941 2.16648 3.15964 3.14641 0.00010 -3.14141 -0.00010 3.14137 -3.14145 0.00023 0.00006 -3.14145 3.14149 -0.00004 -0.00002 -3.14155 -0.00005 -3.14158 3.14146 -0.00007 -3.14078 -0.00053 0.00090 3.14115 -0.00003 3.14157 3.14150 -0.00009 1.03670 -3.14008 -1.03353 -2.10483 0.00158 2.10813 0.00000 -3.14156 3.14153 -0.00002 0.00004 -3.14159 -3.14156 0.00000 3.14081 -0.00089 0.00055 -3.14115 -0.00025 3.14148 3.14145 -0.00001 0.00007 -0.00015 0.00005 -0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00002 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 0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00009 0.00017 -0.00003 0.00008 -0.00009 -0.00001 -0.00005 -0.00017 -0.00008 0.00003 -0.00004 -0.00001 -0.00012 0.00001 -0.00006 -0.00004 -0.00006 -0.00003 -0.00006 -0.00003 0.00001 -0.00013 -0.00008 0.00007 0.00001 -0.00008 0.00003 0.00002 -0.00005 0.00005 0.00001 -0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00001 -0.00003 0.00008 -0.00005 -0.00010 0.00003 -0.00009 0.00006 0.00005 0.00006 0.00003 0.00002 -0.00004 -0.00005 -0.00002 0.00006 -0.00061 -0.00032 -0.00005 -0.00009 0.00005 0.00010 -0.00005 -0.00008 -0.00001 -0.00004 0.00004 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00030 0.00020 -0.00033 0.00017 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00006 -0.00001 0.00002 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00029 0.00033 -0.00020 -0.00017 0.00009 0.00003 0.00005 0.00000 0.00023 -0.00052 0.00014 -0.00014 0.00015 -0.00005 0.00004 0.00027 0.00013 -0.00010 0.00009 0.00001 0.00015 0.00000 -0.00002 0.00006 0.00009 0.00008 0.00009 0.00011 -0.00001 0.00019 0.00014 -0.00020 -0.00001 0.00021 -0.00010 -0.00001 0.00011 -0.00012 0.00003 0.00009 -0.00004 0.00009 -0.00005 -0.00003 0.00002 0.00001 -0.00018 0.00016 0.00002 0.00008 -0.00016 0.00008 0.00016 -0.00006 0.00016 -0.00009 -0.00008 -0.00009 -0.00013 0.00006 0.00007 0.00018 0.00012 -0.00029 0.00081 0.00009 -0.00034 -0.00053 0.00030 0.00052 -0.00029 -0.00049 -0.00008 -0.00028 0.00024 0.00019 0.00004 -0.00001 0.00007 -0.00004 0.00028 0.00016 -0.00196 0.00128 -0.00217 0.00108 0.00001 -0.00001 0.00007 0.00004 -0.00003 -0.00008 -0.00013 -0.00008 -0.00013 -0.00019 -0.00002 -0.00005 0.00010 0.00007 -0.00002 0.00001 0.00000 0.00003 0.00187 0.00215 -0.00134 -0.00106 0.00060 0.00035 0.00032 0.00007 0.00014 -0.00034 0.00011 -0.00005 0.00005 -0.00006 -0.00001 0.00011 0.00005 -0.00007 0.00005 0.00000 0.00003 0.00000 -0.00008 0.00002 0.00003 0.00005 0.00003 0.00008 0.00000 0.00006 0.00006 -0.00013 0.00000 0.00013 -0.00007 0.00001 0.00006 -0.00007 0.00004 0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00013 0.00009 0.00003 0.00005 -0.00007 0.00002 0.00006 -0.00003 0.00007 -0.00003 -0.00004 -0.00003 -0.00010 0.00008 0.00003 0.00013 0.00010 -0.00023 0.00020 -0.00023 -0.00039 -0.00062 0.00035 0.00062 -0.00034 -0.00057 -0.00010 -0.00033 0.00028 0.00022 0.00004 -0.00001 0.00009 -0.00005 0.00032 0.00018 -0.00227 0.00148 -0.00250 0.00124 0.00002 -0.00001 0.00007 0.00004 -0.00003 -0.00005 -0.00007 -0.00009 -0.00011 -0.00013 -0.00003 -0.00006 0.00011 0.00008 -0.00002 0.00001 0.00001 0.00004 0.00216 0.00247 -0.00154 -0.00123 0.00069 0.00038 0.00037 0.00007 2.67909 2.64161 2.40555 2.25777 2.68444 2.68297 2.68201 2.81218 2.66721 2.86057 2.65159 2.06835 2.68646 2.07088 2.78339 2.06853 2.08824 2.08296 2.08820 2.59876 2.06476 2.71342 2.06212 2.11846 2.01241 2.15231 2.06492 2.10744 2.11083 2.03015 2.11368 2.13936 2.09281 2.05498 2.13540 2.12749 2.06839 2.08731 2.15051 2.13258 2.00009 2.09869 2.09752 2.08698 1.94249 1.93299 1.94253 1.89227 1.85860 1.89235 2.12084 2.06911 2.09324 2.15742 1.95951 2.16626 3.15983 3.14618 -0.00029 3.14116 0.00025 -3.14120 3.14140 -0.00034 -0.00004 3.14141 -3.14142 0.00018 0.00002 -3.14156 0.00004 3.14156 -3.14141 0.00011 3.14014 0.00094 -0.00160 -3.14080 -0.00001 3.14156 3.14157 -0.00005 1.03666 -3.14013 -1.03360 -2.10492 0.00147 2.10800 -0.00003 3.14157 -3.14154 0.00005 0.00001 -3.14158 -3.14155 0.00004 -3.14022 0.00158 -0.00100 3.14081 0.00043 -3.14132 -3.14137 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000023 0.002687 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.685864e-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 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 4 13 9 14 5 6 7 9 8 11 10 15 10 16 12 17 18 19 20 13 21 14 1.4176 1.3981 1.2729 1.1948 1.4205 1.4198 1.4193 1.4881 1.4114 1.5138 1.4031 1.0945 1.4216 1.0959 1.4729 1.0946 1.105 1.1022 1.105 1.3752 1.0926 1.4358 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 5 4 4 7 4 4 8 5 5 10 6 6 10 2 2 5 7 7 8 6 6 6 18 18 19 9 9 13 1 1 12 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 5 6 6 7 9 9 8 11 11 10 15 15 10 16 16 5 12 12 8 17 17 18 19 20 19 20 20 13 21 21 12 14 14 118.1474 121.3864 115.3029 123.3107 118.3156 120.7464 120.938 116.3232 121.1025 122.5744 119.9101 117.7388 122.3511 121.8974 118.5092 119.5934 123.2224 122.1825 114.5951 120.2429 120.1831 119.574 111.2931 110.7542 111.2951 108.4205 106.4921 108.4258 121.5208 118.547 119.9322 123.6039 112.2658 124.1302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A35 3 14 13 20 -1 181.0338 -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 13 13 4 4 1 1 6 6 1 1 5 5 4 4 9 9 4 4 7 7 4 4 11 11 4 4 4 8 8 8 5 5 15 15 6 6 16 16 2 2 5 5 9 9 21 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 4 4 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 5 6 12 14 7 9 7 9 8 11 8 11 10 15 10 15 2 12 2 12 10 16 10 16 18 19 20 18 19 20 8 17 8 17 7 17 7 17 13 21 13 21 1 14 1 0.006 180.0105 -0.0056 -180.0127 180.0083 0.0132 0.0034 180.0083 -180.0059 -0.0022 -0.0013 -179.9975 -0.0027 180.0006 -180.0076 -0.0043 180.0466 -0.0306 0.0516 -180.0256 -0.0015 179.9987 179.9947 -0.0051 59.3983 -179.9134 -59.2171 -120.5978 0.0905 120.7869 0.0001 180.002 -180.0034 -0.0014 0.0021 -179.9998 -179.9981 0.0 -180.0449 -0.0509 0.0314 180.0255 -0.0144 -180.0065 -180.0084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13232 0.85929 0.95201 0.90126 0.99877 1.19127 1.25467 0.16016 0.35085 0.44833 1.13244 0.85922 0.97348 0.83980 1.33839 1.08870 0.97936 0.43834 0.19231 0.34169 1.16041 0.82959 0.95354 0.75046 1.03126 0.87390 0.82074 0.15126 0.17752 0.20384 1.17437 0.81362 0.76938 0.37856 0.76125 0.95771 0.84187 0.07307 0.00514 0.20319 1.17426 0.81380 0.75217 0.42871 0.93798 0.90393 0.80614 -0.06548 -0.20059 0.24649 1.17433 0.81391 0.75849 0.34890 0.92373 0.91407 0.77184 -0.15251 -0.13702 0.20414 1.17435 0.81401 0.75321 0.56912 0.91265 0.96751 0.74627 0.06343 0.17020 0.21452 1.17439 0.81401 0.75554 0.55598 0.93239 0.93620 0.75204 0.11507 0.14026 0.23548 1.17444 0.81385 0.78683 0.26885 0.92969 0.88712 0.72847 0.03575 0.07853 0.16388 1.17437 0.81410 0.75527 0.52078 0.95160 0.91927 0.75422 0.13798 -0.03703 0.23608 1.17414 0.81429 0.72302 0.72380 0.94690 0.87128 0.93723 0.23018 0.14375 0.23148 1.17432 0.81395 0.75142 0.56658 0.94659 0.92198 0.77411 0.18951 0.05211 0.23895 1.17435 0.81397 0.77370 0.27294 0.79869 0.91609 0.85893 -0.11002 -0.04959 0.19552 1.17449 0.81360 0.78071 0.29818 0.92356 0.84588 0.81027 0.17310 0.22734 0.19096 0.50958 0.21002 0.51683 0.23375 0.51701 0.24193 0.50698 0.24513 0.51221 0.26055 0.50698 0.24514 0.50342 0.21091 -3.8046 -2.0111 -0.0015 4.3035 -82.0923 -87.2070 -80.7508 9.5844 -0.0053 -0.0044 1.2577 -3.8569 2.5993 9.5844 -0.0053 -0.0044 -90.1429 -41.8372 0.0185 -16.2119 40.4779 -0.0084 13.3331 3.0203 -0.0084 0.0087 -2383.8159 -1429.8212 -88.9873 166.9303 -0.1518 32.4470 -0.0145 -0.0593 0.0038 -572.2797 -401.1248 -230.0106 0.0526 -0.0253 -3.2608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:11,10,8,7,12,14,6,13,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OO1N1C3C3C3C3C3C3C3CC3C3C2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s7s8;s6;s9;s1s12;s3s13;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.193140 0.000000 3.423206 5.978616 0.000000 1.417637 3.701690 4.798241 0.000000 2.474904 2.431107 5.440585 1.420519 0.000000 2.397091 4.926314 5.767793 1.419799 2.499786 0.000000 3.751035 2.919137 6.854727 2.438189 1.419265 2.874129 0.000000 3.676457 5.134120 7.095065 2.405216 2.826854 1.411396 2.449298 0.000000 2.920410 1.272903 4.985067 2.528563 1.488083 3.853053 2.529879 4.314792 0.000000 4.209762 4.319938 7.567015 2.792928 2.443176 2.476569 1.403135 1.421600 3.811872 0.000000 2.807715 6.250713 5.691860 2.554969 3.880527 1.513784 4.387775 2.565968 5.080152 3.876755 0.000000 2.444119 2.405636 3.580430 2.829834 2.491684 4.246087 3.814419 5.093803 1.472948 4.932804 5.129884 0.000000 1.398060 3.646472 2.630524 2.415407 2.817046 3.679073 4.235292 4.819671 2.485676 5.050925 4.204372 1.375163 0.000000 2.353179 4.887264 1.194790 3.669695 4.247164 4.745922 5.662720 6.020062 3.831634 6.409506 4.888888 2.483635 1.435846 0.000000 4.627436 2.585930 7.493572 3.420264 2.158318 3.968246 1.094522 3.456944 2.711247 2.193252 5.481674 4.160193 4.868511 6.301517 0.000000 4.553836 6.209730 7.924209 3.401764 3.922672 2.160886 3.437114 1.095862 5.410645 2.181868 2.767186 6.158628 5.789152 6.905437 4.361852 0.000000 5.303956 4.999697 8.657957 3.887423 3.437834 3.457585 2.170561 2.180626 4.697669 1.094610 4.745554 5.922281 6.125396 7.496207 2.539242 2.503023 0.000000 2.786761 6.481628 5.295995 2.877170 4.229712 2.174290 4.893304 3.297981 5.276403 4.521587 1.105031 5.138368 4.098713 4.596622 5.963404 3.539789 5.419360 0.000000 3.896296 7.086958 6.758117 3.464716 4.664393 2.165402 4.898317 2.668976 5.979648 4.088219 1.102227 6.164641 5.294352 5.985502 5.979407 2.409410 4.763003 1.790458 0.000000 2.784405 6.480707 5.293261 2.876008 4.228917 2.174298 4.893363 3.299040 5.275017 4.522403 1.105009 5.136468 4.096378 4.593986 5.963441 3.541517 5.420549 1.770711 1.790500 0.000000 3.422841 2.675644 3.599316 3.922169 3.490644 5.337346 4.722280 6.170688 2.213951 5.927673 6.176573 1.092624 2.141110 2.736663 4.894661 7.242041 6.874280 6.128615 7.227752 6.126666 0.000000 1.0276570 0.6039262 0.3812914 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4528 LenP2D= 15951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.84D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -627.470535530259 -626.906802115477 0.563733414782 -627.397131010667 -0.490328895190 -627.657025423609 -0.259894412943 -627.699649248671 -0.042623825062 -627.720124512565 -0.020475263894 -627.724143714186 -0.004019201622 -627.724673026325 -0.000529312139 -627.724734770524 -0.000061744198 -627.724745974284 -0.000011203761 -627.724713322849 0.000032651436 -627.724713271017 0.000000051832 -627.724713438224 -0.000000167208 -627.724713491859 -0.000000053634 -627.724713511255 -0.000000019396 -627.724713512593 -0.000000001338 -627.724713512625 -0.000000000032 -627.724713512644 -0.000000000019 -627.724713512650 -0.000000000006 -627.724713513 19 6.254492304210e+02 -3.054444381596e+03 1.005561551667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49686396e+00 -7.91232312e-01 -6.03149148e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.001643381 0.000878845 -0.000011444 -0.011589554 0.084837848 -0.000032412 0.079224381 -0.043628962 0.000029654 -0.006197896 -0.014771780 0.000000641 0.001080172 0.008465577 -0.000105410 0.000685450 0.001941462 0.000000432 -0.001298080 0.010863651 -0.000013157 -0.006475746 -0.004013923 0.000000492 0.012457756 -0.077146782 0.000240299 -0.011152188 0.004100531 0.000010794 0.005176468 -0.013161563 -0.000016946 -0.003242733 0.029841327 -0.000117964 0.017374600 -0.030902784 -0.000001356 -0.074493043 0.048384911 -0.000011819 0.001421751 0.000416037 0.000004123 -0.000957205 -0.002705958 -0.000003762 -0.003030675 0.001300436 0.000000667 0.002330043 -0.000840400 0.001200986 -0.004487612 0.000523695 -0.000001701 0.002324084 -0.000831301 -0.001177104 0.002493405 -0.003550865 0.000004989 0.084837848 0.022747263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -627.736129200565 -627.736428204342 -0.000299003777 -627.736416240096 0.000011964246 -627.736433013717 -0.000016773621 -627.736436834439 -0.000003820722 -627.736410867888 0.000025966551 -627.736410841719 0.000000026169 -627.736410916346 -0.000000074627 -627.736410998363 -0.000000082017 -627.736411017697 -0.000000019334 -627.736411018562 -0.000000000864 -627.736411018612 -0.000000000051 -627.736411018624 -0.000000000011 -627.736411018633 -0.000000000009 -627.736411019 14 6.246913716056e+02 -3.033949908983e+03 9.957827386127e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.868961 -18.760468 -14.055028 -10.044832 -10.007539 -10.006967 -9.984192 -9.954424 -9.952168 -9.949373 -9.938805 -9.934718 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0.32042 0.91942 0.82679 0.79772 0.15537 0.22860 0.19861 0.50840 0.20744 0.51474 0.24050 0.51432 0.24572 0.50572 0.24632 0.51040 0.26630 0.50573 0.24631 0.50393 0.21120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C H H H H H H H -0.255619 -0.228172 0.022793 0.035408 0.212928 0.358673 -0.377496 -0.393343 0.141110 -0.229379 -0.780331 -0.398959 0.338050 -0.218647 0.284168 0.244762 0.239958 0.247965 0.223298 0.247965 0.284869 0.00000 -1.55579334e+00 -9.88751654e-01 -3.21363073e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9544 -2.5132 -0.0008 4.6855 -81.9527 -88.0194 -81.3315 9.0154 -0.0025 -0.0026 1.8152 -4.2515 2.4364 9.0154 -0.0025 -0.0026 -99.3689 -50.1277 0.0102 -16.5042 37.9692 -0.0082 12.3735 2.0902 -0.0047 0.0048 -2483.3544 -1467.6730 -90.2301 153.6261 -0.1012 18.4336 -0.0104 -0.0625 0.0013 -580.3321 -415.9765 -235.1122 0.0353 -0.0207 -6.2229 0 -627.736411 4.899E-9 5.345E-5 1.3495212,-3.1608967,1.8113755,6.7027445,-0.0018382,-0.0019533 C01 [X(C11H7N1O2)] -1.5557933 -0.9887517 -0.0003214 @ 0.000181213 0.000099802 -0.000006399 -0.000035548 0.000048954 -0.000061972 -0.000019330 0.000018389 0.000002381 -0.000127345 -0.000011992 0.000002018 -0.000014781 0.000001652 -0.000051174 0.000046574 -0.000043630 0.000002386 0.000023788 0.000011450 -0.000005406 -0.000014446 0.000003023 -0.000001937 0.000066210 -0.000021260 0.000167668 -0.000006872 -0.000028478 0.000002729 0.000007174 0.000055213 0.000001768 0.000034381 0.000042736 -0.000057258 -0.000184914 -0.000151177 0.000008663 0.000053284 0.000016388 -0.000002835 -0.000013392 -0.000006173 0.000001222 0.000000328 -0.000007832 -0.000000318 -0.000005680 -0.000001131 0.000000383 0.000012465 -0.000008657 0.000001973 -0.000008134 -0.000015455 0.000000283 0.000011758 -0.000010664 -0.000004219 -0.000006735 0.000008842 0.000000042 178.12319999999994 AuxInfo=1/0/N:11,10,8,7,12,14,6,13,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OO1N1C3C3C3C3C3C3C3CC3C3C2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s7s8;s6;s9;s1s12;s3s13;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000214626 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:11,10,8,7,12,14,6,13,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OO1N1C3C3C3C3C3C3C3CC3C3C2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s7s8;s6;s9;s1s12;s3s13;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9596.inp" -scrdir="/scratch/" chk=000214626-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 000214626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000171 0.000053 0.002914 0.000740 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.291820e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.7393398238 154 364 154 48 48 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 21 21 21 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 0 178.12319999999994 AuxInfo=1/0/N:11,10,8,7,12,14,6,13,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OO1N1C3C3C3C3C3C3C3CC3C3C2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s7s8;s6;s9;s1s12;s3s13;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.193141 0.000000 3.423205 5.978615 0.000000 1.417638 3.701691 4.798241 0.000000 2.474905 2.431107 5.440584 1.420519 0.000000 2.397092 4.926314 5.767793 1.419800 2.499787 0.000000 3.751036 2.919138 6.854727 2.438189 1.419265 2.874130 0.000000 3.676458 5.134121 7.095065 2.405216 2.826854 1.411396 2.449299 0.000000 2.920409 1.272903 4.985066 2.528563 1.488083 3.853053 2.529879 4.314793 0.000000 4.209763 4.319937 7.567014 2.792928 2.443176 2.476569 1.403135 1.421601 3.811872 0.000000 2.807715 6.250714 5.691859 2.554969 3.880528 1.513784 4.387776 2.565968 5.080152 3.876756 0.000000 2.444119 2.405637 3.580429 2.829835 2.491684 4.246087 3.814420 5.093804 1.472948 4.932804 5.129884 0.000000 1.398059 3.646473 2.630524 2.415407 2.817047 3.679073 4.235292 4.819672 2.485676 5.050925 4.204372 1.375163 0.000000 2.353178 4.887264 1.194790 3.669695 4.247164 4.745922 5.662720 6.020063 3.831634 6.409506 4.888888 2.483634 1.435846 0.000000 4.627437 2.585929 7.493572 3.420265 2.158318 3.968246 1.094522 3.456945 2.711247 2.193252 5.481675 4.160194 4.868511 6.301517 0.000000 4.553837 6.209730 7.924209 3.401764 3.922672 2.160886 3.437114 1.095862 5.410645 2.181868 2.767186 6.158628 5.789152 6.905437 4.361853 0.000000 5.303956 4.999697 8.657956 3.887423 3.437833 3.457584 2.170561 2.180625 4.697669 1.094609 4.745555 5.922281 6.125395 7.496207 2.539242 2.503022 0.000000 2.786762 6.481629 5.295995 2.877170 4.229713 2.174290 4.893305 3.297981 5.276403 4.521588 1.105031 5.138368 4.098712 4.596622 5.963405 3.539790 5.419360 0.000000 3.896296 7.086959 6.758117 3.464716 4.664393 2.165401 4.898317 2.668976 5.979648 4.088219 1.102227 6.164642 5.294352 5.985503 5.979408 2.409410 4.763002 1.790459 0.000000 2.784405 6.480708 5.293261 2.876008 4.228918 2.174299 4.893363 3.299041 5.275017 4.522404 1.105009 5.136468 4.096378 4.593987 5.963442 3.541517 5.420549 1.770712 1.790501 0.000000 3.422840 2.675645 3.599315 3.922169 3.490644 5.337347 4.722281 6.170689 2.213952 5.927674 6.176573 1.092624 2.141111 2.736663 4.894661 7.242041 6.874280 6.128616 7.227752 6.126666 0.000000 C11H7NO2 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 0 178.12319999999994 AuxInfo=1/0/N:11,10,8,7,12,14,6,13,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:21OO1N1C3C3C3C3C3C3C3CC3C3C2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s7s8;s6;s9;s1s12;s3s13;s7;s8;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0276569 0.6039262 0.3812914 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= 4851 NPrTT= 25515 LenC2= 4528 LenP2D= 15951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.84D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -627.483331163321 -627.444482581163 0.038848582158 -627.470391563238 -0.025908982075 -627.325866165954 0.144525397284 -627.720364941865 -0.394498775911 -627.713472647614 0.006892294251 -627.729571427216 -0.016098779602 -627.736106777959 -0.006535350744 -627.736394397701 -0.000287619742 -627.736399095361 -0.000004697661 -627.736403577365 -0.000004482003 -627.736400068619 0.000003508746 -627.736399014130 0.000001054489 -627.736400285503 -0.000001271373 -627.736400261108 0.000000024395 -627.736400306692 -0.000000045584 -627.736400310872 -0.000000004179 -627.736400310909 -0.000000000037 -627.736400310931 -0.000000000022 -627.736400310927 0.000000000004 -627.736400311 20 6.246914354215e+02 -3.033949936168e+03 9.957827606115e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096354. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.71D-15 1.52D-09 XBig12= 6.16D+02 1.74D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.71D-15 1.52D-09 XBig12= 3.13D+02 2.90D+00. 63 vectors produced by pass 2 Test12= 7.71D-15 1.52D-09 XBig12= 1.51D+00 1.29D-01. 63 vectors produced by pass 3 Test12= 7.71D-15 1.52D-09 XBig12= 1.26D-03 6.54D-03. 54 vectors produced by pass 4 Test12= 7.71D-15 1.52D-09 XBig12= 5.04D-07 7.96D-05. 14 vectors produced by pass 5 Test12= 7.71D-15 1.52D-09 XBig12= 5.01D-11 8.10D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.52D-09 XBig12= 3.52D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.640 -8.767 157.526 0.006 -0.003 54.490 359.272 -44.160 416.926 0.007 0.011 82.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT887.500S 2017-11-25T03:42:35.000+01:00 -18.86896 -18.76047 -14.05503 -10.04483 -10.00754 -10.00697 -9.98419 -9.95442 -9.95217 -9.94937 -9.93880 -9.93472 -9.93340 -9.91411 -1.05354 -0.95421 -0.87176 -0.81931 -0.77923 -0.73726 -0.72625 -0.66047 -0.64255 -0.61910 -0.55815 -0.53876 -0.52793 -0.49439 -0.46078 -0.44692 -0.43946 -0.41472 -0.39418 -0.39323 -0.37873 -0.37201 -0.36935 -0.36513 -0.35346 -0.34427 -0.33606 -0.33422 -0.32858 -0.32459 -0.27305 -0.25134 -0.23644 -0.21809 -0.13237 -0.08801 -0.06403 -0.05997 -0.00880 0.03701 0.04868 0.06515 0.08632 0.09143 0.09541 0.11207 0.12091 0.12742 0.13845 0.15426 0.16193 0.16798 0.17845 0.18856 0.21008 0.21531 0.21988 0.22739 0.23582 0.24194 0.25226 0.25377 0.26226 0.28561 0.29390 0.29891 0.31771 0.31969 0.32104 0.32571 0.34016 0.34241 0.35088 0.37047 0.37300 0.38163 0.38277 0.39462 0.39789 0.42105 0.43116 0.43973 0.44662 0.45879 0.46812 0.49069 0.52173 0.52585 0.53452 0.57587 0.59665 0.59743 0.60758 0.61762 0.64103 0.68385 0.69928 0.71763 0.75161 0.75950 0.79548 0.80339 0.83005 0.84797 0.86877 0.87349 0.92230 0.93791 0.95462 0.97642 0.97945 1.02060 1.05373 1.05420 1.09214 1.10918 1.15004 1.15734 1.20949 1.24776 1.28515 1.30755 1.34091 1.43457 1.66110 1.71373 22.23370 22.40528 22.48102 22.53445 22.57401 22.59542 22.61200 22.64999 22.66574 22.68460 22.76004 31.44685 41.48209 41.54569 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 O O N C C C C C C C C C C C H H H H H H H -0.255612 -0.228178 0.022784 0.035448 0.212940 0.358679 -0.377544 -0.393361 0.141123 -0.229385 -0.780357 -0.398959 0.338052 -0.218638 0.284175 0.244762 0.239957 0.247972 0.223305 0.247972 0.284867 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 O O N C C C C C C C C C C C -0.255612 -0.228178 0.022784 0.035448 0.212940 0.358679 -0.093370 -0.148599 0.141123 0.010571 -0.061108 -0.114092 0.338052 -0.218638 0.00000 -1.57340569e+00 -9.60525587e-01 -3.21590553e-04 1.86639678e+02 -8.76744823e+00 1.57526354e+02 5.52874081e-03 -3.09693322e-03 5.44902535e+01 -11.3490 -3.2338 -0.0008 -0.0005 0.0005 2.6182 67.6996 84.8629 117.8053 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 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