Gaussian 09 GINC-KIMIK2028 CBGUSER 000029373 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:6,4,3,5,7,8,9,1,2/CRV:5.3,6.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11656.inp" -scrdir="/scratch/" chk=000029373.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 21 9 4 5 10 11 6 12 13 7 14 15 16 17 18 8 19 9 20 1.3534 0.981 1.2193 1.5288 1.53 1.0974 1.0976 1.5204 1.0963 1.0962 1.502 1.0969 1.0966 1.0946 1.0947 1.0945 1.3396 1.0874 1.4748 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 16 16 17 5 5 8 7 7 9 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 21 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 8 19 19 9 20 20 2 8 8 112.0015 111.2716 109.5404 109.4193 109.7946 109.768 106.9471 111.5037 109.8813 109.8543 109.056 109.2197 107.2231 111.2667 109.6605 109.6795 110.8858 108.3043 106.9332 111.0114 110.9823 110.2595 108.3203 108.0774 108.0842 123.3039 116.3266 120.3635 119.8433 121.4944 118.6617 124.8735 108.7063 126.4202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 14 14 15 15 5 5 19 19 7 7 20 20 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 2 8 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 8 19 8 19 8 19 9 20 9 20 1 2 1 2 -0.0354 -179.9604 -178.5143 -57.4745 60.2576 59.8989 -179.0613 -61.3292 -57.0426 63.9973 -178.2706 178.6497 -58.3054 58.8401 -59.9117 63.1332 -179.7213 57.3815 -179.5736 -62.4281 60.3508 -60.1755 -179.9073 -61.1692 178.3045 58.5727 -178.0524 61.4213 -58.3105 122.2337 -58.6622 -0.106 178.9981 -117.144 61.9601 179.8323 -0.4606 0.763 -179.53 179.7622 -0.1613 0.0469 -179.8766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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= 3081 NPrTT= 15450 LenC2= 2851 LenP2D= 9994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.26D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00380 0.00496 0.00736 0.01100 0.01608 0.02042 0.02308 0.02875 0.03558 0.03582 0.04136 0.04853 0.04896 0.05510 0.05559 0.05608 0.05966 0.08295 0.08386 0.09255 0.12179 0.12230 0.12796 0.13708 0.15954 0.16000 0.16000 0.16023 0.16211 0.21771 0.21890 0.21958 0.21993 0.22693 0.23237 0.26881 0.29275 0.29722 0.30858 0.32321 0.33296 0.33957 0.33989 0.34011 0.34082 0.34103 0.34216 0.34279 0.34299 0.34780 0.35155 0.35767 0.48707 0.51436 0.59432 0.83051 RFO step: Lambda=-7.71053272D-07. 1 2 3 0.00171494 0.00000184 0.00000000 0.00000268 0.00000228 0.00000228 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.66159 1.88095 2.37588 2.92080 2.93901 2.09374 2.09609 2.91689 2.09607 2.09559 2.84477 2.09129 2.09992 2.09046 2.09033 2.08865 2.57558 2.08180 2.79110 2.06908 1.89634 1.96233 1.91382 1.90989 1.90671 1.90943 1.85877 1.96610 1.90567 1.90651 1.91354 1.91284 1.85589 1.96304 1.91680 1.88353 1.92905 1.90141 1.86687 1.93782 1.93761 1.94406 1.87861 1.88154 1.88150 2.18773 2.04509 2.05030 2.11296 2.13294 2.03728 2.12079 1.93442 2.22797 -0.00110 3.14085 3.13866 -1.01421 1.00864 1.01383 -3.13905 -1.11620 -1.01900 1.11132 3.13417 3.09485 -1.03218 0.99703 -1.05946 1.09670 3.12590 0.96906 3.12522 -1.12877 1.04827 -1.04085 -3.13778 -1.07759 3.11647 1.01954 -3.10847 1.08559 -1.01134 2.12684 -1.00243 -0.02247 3.13144 -2.06888 1.08504 -3.13310 0.00914 -0.00386 3.13838 -3.13949 0.00250 0.00149 -3.13971 0.00040 -0.00004 -0.00056 0.00005 0.00008 0.00001 0.00001 0.00009 0.00002 0.00002 0.00008 0.00002 0.00001 0.00002 0.00002 0.00003 0.00016 0.00002 0.00008 0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00005 0.00004 0.00005 -0.00006 0.00002 0.00009 -0.00014 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00033 -0.00009 -0.00005 -0.00012 -0.00012 -0.00007 -0.00013 -0.00012 -0.00002 -0.00012 -0.00014 -0.00012 -0.00012 -0.00009 -0.00004 -0.00014 -0.00002 -0.00013 0.00027 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00006 0.00000 0.00001 -0.00005 -0.00004 0.00003 0.00000 -0.00007 0.00006 0.00001 0.00003 -0.00003 0.00002 0.00002 0.00004 0.00001 -0.00005 -0.00004 -0.00004 -0.00009 0.00013 0.00003 -0.00013 0.00010 -0.00004 -0.00002 0.00010 0.00009 -0.00008 -0.00033 -0.00036 -0.00033 -0.00031 -0.00034 -0.00031 -0.00030 -0.00034 -0.00030 -0.00023 -0.00026 -0.00031 -0.00026 -0.00030 -0.00034 -0.00024 -0.00028 -0.00032 -0.00001 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 -0.00003 -0.00001 -0.00018 -0.00027 -0.00010 -0.00018 -0.00008 -0.00017 0.00008 -0.00002 0.00017 0.00007 0.00007 -0.00011 0.00016 -0.00002 0.00086 -0.00005 -0.00042 0.00019 0.00030 0.00011 0.00011 0.00028 0.00012 0.00013 0.00017 0.00013 0.00010 0.00014 0.00013 0.00014 0.00027 0.00013 0.00008 0.00010 -0.00034 0.00011 0.00006 -0.00002 -0.00018 0.00002 0.00001 0.00012 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00001 -0.00008 -0.00010 -0.00002 0.00012 0.00007 0.00012 0.00011 0.00003 -0.00004 -0.00012 -0.00010 0.00005 -0.00020 0.00014 0.00016 -0.00023 0.00007 0.00035 -0.00064 0.00029 0.00009 0.00002 -0.00136 -0.00135 -0.00139 -0.00125 -0.00123 -0.00128 -0.00128 -0.00126 -0.00131 -0.00132 -0.00139 -0.00140 -0.00130 -0.00137 -0.00138 -0.00138 -0.00146 -0.00147 -0.00018 -0.00028 -0.00024 -0.00020 -0.00031 -0.00026 -0.00014 -0.00024 -0.00020 -0.00135 -0.00107 -0.00124 -0.00097 -0.00139 -0.00111 0.00009 0.00017 -0.00019 -0.00011 0.00011 0.00003 0.00003 -0.00004 0.00087 -0.00010 -0.00075 0.00010 0.00025 -0.00001 -0.00001 0.00021 -0.00001 0.00000 0.00015 0.00001 -0.00004 0.00002 0.00002 0.00005 0.00022 -0.00001 0.00006 -0.00003 -0.00007 0.00015 0.00002 -0.00003 -0.00020 0.00003 0.00002 0.00018 -0.00002 -0.00001 -0.00010 -0.00008 0.00001 0.00001 -0.00015 -0.00004 -0.00001 0.00015 0.00004 0.00014 0.00012 0.00006 -0.00003 -0.00017 -0.00015 0.00002 -0.00029 0.00027 0.00019 -0.00036 0.00017 0.00030 -0.00067 0.00037 0.00018 -0.00005 -0.00170 -0.00172 -0.00172 -0.00156 -0.00158 -0.00158 -0.00158 -0.00160 -0.00161 -0.00154 -0.00165 -0.00171 -0.00156 -0.00167 -0.00173 -0.00162 -0.00174 -0.00179 -0.00019 -0.00033 -0.00027 -0.00021 -0.00035 -0.00030 -0.00012 -0.00027 -0.00021 -0.00153 -0.00134 -0.00134 -0.00115 -0.00147 -0.00128 0.00017 0.00015 -0.00002 -0.00004 0.00017 -0.00008 0.00019 -0.00006 2.66245 1.88085 2.37513 2.92090 2.93927 2.09373 2.09608 2.91710 2.09607 2.09560 2.84492 2.09130 2.09988 2.09048 2.09035 2.08869 2.57580 2.08180 2.79116 2.06905 1.89626 1.96248 1.91384 1.90986 1.90651 1.90946 1.85880 1.96629 1.90565 1.90651 1.91344 1.91277 1.85590 1.96305 1.91665 1.88349 1.92904 1.90156 1.86690 1.93796 1.93773 1.94412 1.87858 1.88137 1.88135 2.18775 2.04480 2.05057 2.11315 2.13258 2.03745 2.12109 1.93375 2.22835 -0.00092 3.14080 3.13696 -1.01593 1.00692 1.01227 -3.14062 -1.11778 -1.02058 1.10972 3.13256 3.09331 -1.03383 0.99532 -1.06102 1.09503 3.12418 0.96744 3.12348 -1.13056 1.04808 -1.04118 -3.13805 -1.07780 3.11612 1.01924 -3.10860 1.08533 -1.01155 2.12531 -1.00377 -0.02381 3.13029 -2.07035 1.08375 -3.13293 0.00930 -0.00388 3.13834 -3.13932 0.00242 0.00168 -3.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000562 0.000078 0.006077 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.348725e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 21 9 4 5 10 11 6 12 13 7 14 15 16 17 18 8 19 9 20 1.4085 0.9954 1.2573 1.5456 1.5553 1.108 1.1092 1.5436 1.1092 1.1089 1.5054 1.1067 1.1112 1.1062 1.1062 1.1053 1.3629 1.1016 1.477 1.0949 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 16 16 17 5 5 8 7 7 9 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 21 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 8 19 19 9 20 20 2 8 8 108.652 112.4333 109.654 109.4286 109.2462 109.4023 106.4997 112.6493 109.1869 109.235 109.6378 109.5979 106.3347 112.4739 109.8245 107.9184 110.5265 108.9425 106.9635 111.0289 111.0169 111.3865 107.6362 107.8043 107.8019 125.348 117.1748 117.4737 121.0638 122.2087 116.7275 121.5126 110.834 127.6535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 21 21 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 14 14 15 15 5 5 19 19 7 7 20 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 2 8 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 8 19 8 19 8 19 9 20 9 20 1 2 1 -0.0632 179.9576 179.832 -58.1101 57.7908 58.088 -179.8541 -63.9533 -58.3842 63.6738 179.5746 177.3219 -59.1395 57.1253 -60.7023 62.8363 179.1011 55.5231 179.0617 -64.6735 60.0617 -59.6362 -179.7816 -61.7414 178.5608 58.4153 -178.1023 62.1998 -57.9456 121.859 -57.435 -1.2876 179.4184 -118.538 62.168 -179.5133 0.5238 -0.2212 179.8159 -179.8794 0.143 0.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:6,4,3,5,7,8,9,1,2/CRV:5.3,6.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281525 0.000000 5.789638 5.133477 0.000000 7.112311 6.614684 1.528750 0.000000 4.798625 4.372999 1.530011 2.524905 0.000000 8.217703 7.571106 2.520454 1.520397 3.878377 0.000000 3.550335 2.870969 2.502832 3.858725 1.502039 5.022734 0.000000 2.299297 2.407657 3.575941 4.870850 2.502021 6.053161 1.339558 0.000000 1.353371 1.219309 4.781017 6.187931 3.850116 7.260379 2.436287 1.474761 0.000000 5.547269 5.066064 1.097444 2.159573 2.163925 2.760623 2.749821 3.538215 4.653715 0.000000 6.108493 5.034703 1.097565 2.158115 2.163676 2.736177 2.729565 3.963661 4.946429 1.763870 0.000000 7.538203 6.928955 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13230 0.85941 0.95313 0.86832 1.03101 1.20670 1.23959 0.21961 0.41613 0.48166 1.13246 0.85924 0.97358 0.83168 1.27859 1.06875 1.05946 0.43608 0.21864 0.37482 1.17428 0.81425 0.72839 0.59357 0.86230 0.90067 0.90809 0.03758 0.15163 0.18304 1.17426 0.81427 0.72665 0.58863 0.86294 0.90207 0.91090 0.05512 0.15920 0.16417 1.17423 0.81418 0.72760 0.63748 0.87318 0.90963 0.91320 0.07037 0.15788 0.18430 1.17422 0.81434 0.72650 0.67115 0.90182 0.91053 0.91169 0.18179 0.20100 0.20432 1.17450 0.81397 0.76680 0.48211 0.91295 0.93678 0.71901 0.00587 0.10236 0.17344 1.17436 0.81409 0.75699 0.50986 0.89059 0.93104 0.81763 0.07274 0.16222 0.23843 1.17455 0.81400 0.80978 0.17941 0.88707 0.85298 0.74797 0.13340 0.08746 0.15185 0.51715 0.26791 0.51807 0.28088 0.51904 0.28114 0.51936 0.27649 0.51761 0.26755 0.51381 0.27215 0.51534 0.27149 0.51527 0.27089 0.51579 0.26429 0.51635 0.21131 0.51519 0.22119 0.47990 0.14510 1.4379 -1.3606 -0.1276 1.9837 -49.4003 -59.0664 -54.9540 3.6017 3.6388 -0.2342 5.0732 -4.5928 -0.4804 3.6017 3.6388 -0.2342 -92.0076 -3.3850 1.9260 4.8252 -13.5936 -12.5171 -12.9824 2.0602 1.1537 4.4912 -2401.7653 -212.6119 -143.8995 18.8293 102.2697 1.7558 4.7752 11.4911 1.5541 -553.5262 -475.7998 -63.3558 -5.1961 2.7806 -7.7797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,4,3,5,7,8,9,1,2/CRV:5.3,6.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327140 0.000000 5.939788 5.240998 0.000000 7.296682 6.742136 1.545623 0.000000 4.922694 4.458537 1.555259 2.577291 0.000000 8.417535 7.723939 2.570787 1.543551 3.957729 0.000000 3.654889 2.953314 2.544599 3.917622 1.505388 5.114893 0.000000 2.375915 2.455806 3.651131 4.976367 2.549084 6.179131 1.362936 0.000000 1.408452 1.257262 4.856097 6.289044 3.897576 7.384630 2.473160 1.476989 0.000000 5.698853 5.183011 1.107959 2.183684 2.186872 2.803581 2.799070 3.614942 4.735551 0.000000 6.229559 5.110719 1.109201 2.181699 2.189819 2.802882 2.761862 4.017049 4.996229 1.776505 0.000000 7.715769 7.039199 2.178564 1.109194 2.800207 2.182576 4.186355 5.343239 6.648868 3.095716 2.532598 0.000000 7.296757 7.094823 2.178998 1.108940 2.798322 2.181872 4.212858 5.050100 6.458013 2.537797 3.094979 1.775372 0.000000 4.911967 4.966380 2.193387 2.819826 1.106661 4.256471 2.158517 2.683108 4.155052 2.540538 3.105170 3.142441 2.585631 0.000000 5.560014 4.931917 2.171889 2.775630 1.111232 4.216807 2.141751 3.240993 4.490985 3.089036 2.529649 2.537577 3.094546 1.782450 0.000000 8.669947 7.683936 2.839113 2.198120 4.285271 1.106225 5.270402 6.446108 7.523999 3.167515 2.618420 2.547029 3.108259 4.823366 4.445283 0.000000 8.292011 7.729537 2.835565 2.197915 4.281084 1.106156 5.287219 6.199348 7.349674 2.615832 3.163892 3.108764 2.549070 4.476435 4.785185 1.785716 0.000000 9.366340 8.753667 3.534201 2.201906 4.773553 1.105264 6.050580 7.101043 8.368019 3.819053 3.819275 2.530561 2.526857 4.942942 4.899119 1.786910 1.786826 0.000000 4.019525 2.620805 2.878440 4.313037 2.234862 5.340417 1.101642 2.111063 2.648966 3.202219 2.647000 4.490483 4.840733 3.131996 2.591651 5.265263 5.563771 6.327036 0.000000 2.493429 3.374568 3.990104 5.116362 2.833554 6.374305 2.155740 1.094909 2.198854 3.867028 4.599474 5.538272 4.948655 2.511662 3.568517 6.813202 6.336537 7.211165 3.106503 0.000000 0.995356 2.387414 6.736777 8.147815 5.774656 9.219225 4.415233 3.235822 1.967533 6.482166 6.919177 8.557099 8.210745 5.851604 6.375028 9.399981 9.078584 10.200321 4.591038 3.477997 0.000000 5.3922183 0.4512145 0.4397388 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= 111 111 111 111 111 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 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= 3081 NPrTT= 15450 LenC2= 2838 LenP2D= 9907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 111 111 111 111 111 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.560980503389 -423.569527137727 -0.008546634338 -423.740987451248 -0.171460313521 -423.083452860535 0.657534590713 -423.765374585173 -0.681921724638 -423.833260480119 -0.067885894946 -423.834119073295 -0.000858593176 -423.834195577849 -0.000076504554 -423.834211845424 -0.000016267575 -423.834213485926 -0.000001640502 -423.834203588798 0.000009897128 -423.834203620071 -0.000000031273 -423.834203614728 0.000000005343 -423.834203637048 -0.000000022319 -423.834203638513 -0.000000001466 -423.834203638572 -0.000000000059 -423.834203638587 -0.000000000015 -423.834203638580 0.000000000007 -423.834203639 18 4.223324952621e+02 -1.828721115292e+03 5.629765902209e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507335. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.65732826e-01 -5.35300065e-01 -5.01845897e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023056428 -0.026990043 -0.013819209 -0.016114728 0.052502388 0.010555898 0.003651644 -0.002929032 0.003221076 -0.000134843 0.003229360 -0.002091852 -0.008990786 0.002960029 -0.002368581 0.005949372 -0.001006649 -0.000776210 0.020355567 -0.004010757 0.008484623 -0.010362452 0.000585337 -0.003452096 0.036210160 -0.031848753 0.000469251 -0.001980902 0.000239871 -0.006171624 0.000016476 0.007141062 0.001332715 0.000226555 -0.001223835 0.008056350 -0.001070203 -0.007896440 -0.000832011 -0.001124228 -0.005965048 -0.001447081 0.004411441 0.000747177 0.008184682 0.000795323 0.007153534 0.001214481 -0.000550058 0.000835181 -0.007218982 0.007795050 -0.001171412 -0.000506073 -0.003417582 0.008405622 0.000662324 -0.001832836 -0.006138190 -0.002157588 -0.010776543 0.005380597 -0.001340094 0.052502388 0.011616451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -423.842194986513 -423.842262851976 -0.000067865463 -423.842256908424 0.000005943552 -423.842265480951 -0.000008572526 -423.842248761990 0.000016718961 -423.842247885579 0.000000876411 -423.842248882388 -0.000000996809 -423.842248893642 -0.000000011254 -423.842248903538 -0.000000009896 -423.842248904133 -0.000000000594 -423.842248904167 -0.000000000035 -423.842248904183 -0.000000000015 -423.842248904 12 4.217135506306e+02 -1.813143159044e+03 5.555589652559e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505241. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.804707 -18.757756 -10.032019 -9.930232 -9.918973 -9.911323 -9.902125 -9.898369 -9.886160 -1.007426 -0.926603 -0.750645 -0.714779 -0.667245 -0.607767 -0.562392 -0.525347 -0.498103 -0.460124 -0.426905 -0.409231 -0.392879 -0.388917 -0.381605 -0.372505 -0.350919 -0.337141 -0.326110 -0.312355 -0.302314 -0.292559 -0.286653 -0.270298 -0.241442 -0.228613 -0.087352 0.026402 0.045594 0.080100 0.083631 0.107027 0.113939 0.130604 0.139932 0.147383 0.153369 0.156515 0.165847 0.172295 0.177703 0.189124 0.213764 0.217957 0.222997 0.236090 0.261403 0.265981 0.271139 0.272649 0.285748 0.293767 0.314298 0.325374 0.346122 0.349942 0.375280 0.390717 0.403532 0.407893 0.414670 0.429360 0.440800 0.463868 0.491905 0.509805 0.554439 0.565195 0.609468 0.643462 0.662691 0.685938 0.752740 0.766807 0.776647 0.817124 0.835388 0.884584 0.903664 0.941709 0.968040 0.992996 1.005705 1.017481 1.035978 1.079039 1.095982 1.133024 1.151358 1.177495 1.234700 1.293697 1.346099 1.419139 1.560885 1.710367 22.329478 22.471998 22.526484 22.600667 22.647594 22.658776 22.705838 41.457640 41.539574 29.116312 29.117476 15.958150 15.955956 15.954707 15.957113 15.958592 15.958897 15.957691 2.506594 2.849161 1.459838 1.454555 1.482204 1.598187 1.625410 1.229273 1.460587 1.429845 1.068773 1.868538 1.398356 1.530595 1.192439 1.291927 1.212104 1.753823 1.555389 1.137330 1.311260 1.268613 1.045725 2.326850 1.432591 2.431916 1.817712 1.963298 1.563820 0.966647 1.039712 1.046350 1.135151 1.225310 1.485232 1.685573 1.077891 1.540190 1.367418 1.091431 1.095372 1.250893 1.402453 1.416864 1.372690 1.230215 1.628493 1.222402 1.342651 1.298719 1.325230 1.221139 1.340558 1.893621 1.588533 1.728693 1.658031 1.466926 1.902667 1.813314 2.324359 2.012791 1.518560 2.839160 2.163650 2.327980 1.731289 3.134626 2.380885 2.183495 2.536677 2.201384 2.715497 2.773932 2.638198 2.788257 3.052379 3.086574 3.050527 2.979297 2.898488 2.958704 2.628385 2.725601 2.640731 2.570841 2.591757 2.549943 2.690505 2.559765 2.684938 2.723381 2.791634 2.710414 4.865489 5.158927 57.406585 57.405440 57.405248 57.404233 57.389468 57.371070 57.392541 105.854969 105.842382 4.217135506306D+02 PT411.700S Wed May 3 06:49:37 2017 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 C C C C C C C H H H H H H H H H H H H -0.407850 -0.233294 -0.353792 -0.358185 -0.462043 -0.697342 -0.087796 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0.21202 0.02828 0.22898 0.93550 -0.56469 0.00995 -0.65359 -0.39950 -1.04337 -1.06470 -0.89210 0.16846 0.38073 -0.06421 -0.25258 0.26648 -0.02947 -0.03606 -0.18884 -0.07033 -0.15799 0.34916 -0.43260 -0.26542 -0.08924 0.22073 0.33581 0.00006 0.05223 0.02904 -0.01757 0.01151 -0.00076 0.04473 -0.00791 0.00205 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13238 0.85936 0.95512 0.89265 1.01221 1.18827 1.23850 0.23473 0.42340 0.49419 1.13254 0.85917 0.97679 0.85039 1.27109 1.04773 1.05525 0.44513 0.23327 0.38508 1.17433 0.81427 0.72710 0.61034 0.85042 0.89364 0.90175 0.04017 0.15267 0.18400 1.17431 0.81429 0.72505 0.60689 0.85153 0.89637 0.90252 0.05498 0.15976 0.15863 1.17427 0.81420 0.72575 0.65489 0.86351 0.90608 0.90685 0.06990 0.15899 0.17913 1.17426 0.81437 0.72478 0.68613 0.89315 0.90413 0.90360 0.18251 0.20378 0.20436 1.17454 0.81400 0.76747 0.49623 0.90591 0.93024 0.71034 0.00250 0.09664 0.17436 1.17438 0.81413 0.75641 0.51226 0.88176 0.92565 0.81433 0.05921 0.15925 0.23892 1.17468 0.81400 0.81039 0.22789 0.86791 0.83289 0.73137 0.12663 0.08147 0.16176 0.51283 0.27710 0.51316 0.28852 0.51371 0.29149 0.51403 0.28753 0.51291 0.27279 0.50712 0.28449 0.51064 0.27761 0.51058 0.27690 0.51103 0.27031 0.51004 0.22948 0.51025 0.23059 0.47431 0.15014 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 C C C C C C C H H H H H H H H H H H H -0.430817 -0.256438 -0.348697 -0.344330 -0.453567 -0.691063 -0.072237 -0.336299 0.171007 0.210070 0.198317 0.194797 0.198441 0.214298 0.208389 0.211745 0.212525 0.218666 0.260482 0.259155 0.375556 0.00000 7.93525095e-01 -4.97122777e-01 -8.20728241e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0169 -1.2636 -0.0209 2.3801 -51.0664 -59.2857 -55.4001 3.0258 3.1056 -0.4814 4.1843 -4.0349 -0.1494 3.0258 3.1056 -0.4814 -77.9366 -2.7784 2.1730 6.7332 -8.9437 -11.6809 -10.8190 2.4863 1.0799 5.1081 -2518.7651 -216.0470 -147.5600 0.3470 91.1912 -1.1740 4.9907 9.6580 1.7957 -580.5619 -500.2469 -65.0724 -10.9190 2.1070 -9.7691 0 -423.8422489 4.374E-9 1.531E-4 3.1109225,-2.9998812,-0.1110412,2.2496358,2.3089597,-0.3578742 C01 [X(C7H12O2)] 0.7935251 -0.4971228 -0.0082073 @ -0.000255996 -0.000278232 -0.000141260 0.000131738 -0.000533462 -0.000103726 0.000026945 0.000011122 -0.000008722 -0.000022140 -0.000013856 0.000020077 -0.000016196 -0.000019690 0.000045358 0.000007437 0.000003230 -0.000011628 0.000019845 0.000037957 0.000035386 -0.000130984 -0.000125485 -0.000081739 0.000048755 0.000937149 0.000249040 -0.000008130 -0.000005596 -0.000009365 -0.000000075 0.000011940 0.000007924 0.000008930 0.000003868 0.000012602 -0.000002266 -0.000019257 -0.000005135 -0.000005952 -0.000018470 -0.000015872 0.000019261 -0.000003100 -0.000000042 0.000020245 0.000020586 0.000003095 0.000015733 0.000002765 -0.000023251 0.000037570 0.000000634 -0.000004414 0.000037802 0.000012699 0.000027972 0.000034585 -0.000005914 0.000004058 0.000032894 -0.000018889 -0.000000359 116.0737 AuxInfo=1/0/N:6,4,3,5,7,8,9,1,2/CRV:5.3,6.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000029373 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:6,4,3,5,7,8,9,1,2/CRV:5.3,6.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12089.inp" -scrdir="/scratch/" chk=000029373-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 000029373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000938 0.000153 0.010788 0.003104 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.059695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 412.0283868136 114 264 114 35 35 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 0 116.0737 AuxInfo=1/0/N:6,4,3,5,7,8,9,1,2/CRV:5.3,6.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327140 0.000000 5.939788 5.240997 0.000000 7.296683 6.742136 1.545623 0.000000 4.922694 4.458536 1.555259 2.577292 0.000000 8.417536 7.723939 2.570788 1.543550 3.957729 0.000000 3.654889 2.953314 2.544599 3.917623 1.505388 5.114894 0.000000 2.375915 2.455805 3.651132 4.976368 2.549084 6.179131 1.362936 0.000000 1.408452 1.257262 4.856098 6.289045 3.897576 7.384631 2.473160 1.476989 0.000000 5.698853 5.183010 1.107959 2.183684 2.186872 2.803582 2.799071 3.614942 4.735551 0.000000 6.229559 5.110718 1.109200 2.181699 2.189818 2.802882 2.761862 4.017048 4.996229 1.776504 0.000000 7.715769 7.039199 2.178564 1.109195 2.800206 2.182577 4.186355 5.343239 6.648868 3.095716 2.532599 0.000000 7.296757 7.094822 2.178998 1.108940 2.798322 2.181872 4.212858 5.050100 6.458014 2.537797 3.094978 1.775372 0.000000 4.911968 4.966380 2.193387 2.819827 1.106661 4.256471 2.158517 2.683108 4.155053 2.540538 3.105170 3.142441 2.585631 0.000000 5.560015 4.931917 2.171889 2.775630 1.111232 4.216807 2.141752 3.240993 4.490986 3.089036 2.529649 2.537577 3.094546 1.782451 0.000000 8.669948 7.683936 2.839113 2.198120 4.285271 1.106226 5.270403 6.446108 7.524000 3.167515 2.618420 2.547030 3.108259 4.823366 4.445283 0.000000 8.292011 7.729536 2.835565 2.197914 4.281084 1.106156 5.287220 6.199348 7.349674 2.615832 3.163892 3.108764 2.549070 4.476434 4.785185 1.785717 0.000000 9.366340 8.753667 3.534201 2.201906 4.773554 1.105264 6.050580 7.101044 8.368020 3.819053 3.819275 2.530562 2.526858 4.942942 4.899119 1.786911 1.786826 0.000000 4.019525 2.620805 2.878439 4.313037 2.234861 5.340417 1.101642 2.111063 2.648966 3.202218 2.646999 4.490482 4.840733 3.131996 2.591651 5.265262 5.563770 6.327036 0.000000 2.493429 3.374568 3.990104 5.116362 2.833554 6.374305 2.155740 1.094910 2.198855 3.867028 4.599473 5.538272 4.948654 2.511662 3.568518 6.813202 6.336536 7.211165 3.106503 0.000000 0.995355 2.387415 6.736777 8.147815 5.774655 9.219225 4.415233 3.235822 1.967533 6.482166 6.919177 8.557099 8.210745 5.851604 6.375028 9.399981 9.078583 10.200321 4.591039 3.477997 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:6,4,3,5,7,8,9,1,2/CRV:5.3,6.3,7.3,9.1/rA:21OO1CCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 5.3922181 0.4512145 0.4397388 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= 3081 NPrTT= 15450 LenC2= 2838 LenP2D= 9907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 111 111 111 111 111 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.581271621961 -423.557019775108 0.024251846854 -423.726622003211 -0.169602228103 -423.177804506757 0.548817496454 -423.796438485643 -0.618633978886 -423.840191716234 -0.043753230591 -423.842054420198 -0.001862703964 -423.842230829222 -0.000176409024 -423.842247723603 -0.000016894381 -423.842249174955 -0.000001451352 -423.842251222180 -0.000002047225 -423.842251249287 -0.000000027107 -423.842251244559 0.000000004728 -423.842251268965 -0.000000024406 -423.842251271335 -0.000000002369 -423.842251271383 -0.000000000049 -423.842251271397 -0.000000000014 -423.842251271393 0.000000000003 -423.842251271 18 4.217135418159e+02 -1.813143123865e+03 5.555589439637e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22505433. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22499159. 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= 6555 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= 4.19D-15 1.52D-09 XBig12= 1.85D+02 1.07D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 6.06D+01 2.10D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.48D-01 7.33D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 5.89D-05 1.05D-03. 29 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 2.87D-09 6.48D-06. 4 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 1.42D-13 5.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.924 1.640 74.021 8.954 4.080 60.211 184.941 7.246 143.178 25.601 18.263 99.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT443.400S Wed May 3 06:51:44 2017 -18.80471 -18.75776 -10.03202 -9.93023 -9.91897 -9.91132 -9.90213 -9.89837 -9.88616 -1.00743 -0.92660 -0.75065 -0.71478 -0.66725 -0.60777 -0.56239 -0.52535 -0.49810 -0.46012 -0.42690 -0.40923 -0.39288 -0.38892 -0.38161 -0.37250 -0.35092 -0.33714 -0.32611 -0.31235 -0.30231 -0.29256 -0.28665 -0.27030 -0.24144 -0.22861 -0.08735 0.02640 0.04559 0.08010 0.08363 0.10703 0.11394 0.13060 0.13993 0.14738 0.15337 0.15651 0.16585 0.17229 0.17770 0.18912 0.21376 0.21796 0.22300 0.23609 0.26140 0.26598 0.27114 0.27265 0.28575 0.29377 0.31430 0.32537 0.34612 0.34994 0.37528 0.39071 0.40353 0.40789 0.41467 0.42936 0.44080 0.46387 0.49190 0.50980 0.55444 0.56519 0.60947 0.64346 0.66269 0.68594 0.75274 0.76681 0.77665 0.81712 0.83539 0.88458 0.90366 0.94171 0.96804 0.99300 1.00571 1.01748 1.03598 1.07904 1.09598 1.13302 1.15136 1.17749 1.23470 1.29370 1.34610 1.41914 1.56089 1.71037 22.32948 22.47200 22.52648 22.60067 22.64759 22.65878 22.70584 41.45764 41.53957 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 C C C C C C C H H H H H H H H H H H H -0.430816 -0.256436 -0.348702 -0.344325 -0.453572 -0.691074 -0.072240 -0.336299 0.171003 0.210073 0.198319 0.194797 0.198440 0.214300 0.208391 0.211749 0.212528 0.218668 0.260483 0.259156 0.375557 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.055259 -0.256436 0.059690 0.048912 -0.030881 -0.048129 0.188243 -0.077143 0.171003 0.00000 7.88911499e-01 -5.04405306e-01 -8.19739102e-03 1.27924010e+02 1.64031714e+00 7.40205305e+01 8.95416286e+00 4.07951101e+00 6.02106170e+01 -8.8029 -3.4276 -0.0008 -0.0005 -0.0004 11.5485 36.1846 63.6353 70.1719 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 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 36.1336 63.5900 70.1581 109.9261 154.4566 180.8835 212.0152 236.6553 283.8797 378.6226 438.4357 476.3452 589.9093 610.6224 690.2978 729.5153 783.0052 856.8656 884.0347 908.9539 937.7797 990.1888 1010.6369 1023.9614 1068.2339 1070.4817 1103.7575 1149.0063 1201.2228 1230.8117 1249.5706 1273.8105 1283.8839 1293.7688 1313.1978 1343.9091 1349.3879 1391.0978 1455.5723 1466.9676 1476.5601 1478.3886 1487.2364 1638.0397 1662.2812 2956.7882 2965.8088 2975.1277 2976.8566 3007.2033 3025.3481 3048.7114 3072.7634 3075.4594 3092.0930 3155.7894 3522.0224 4.0541 2.0776 3.7114 2.3358 2.8529 3.4663 2.4860 1.1707 3.9861 2.9270 3.1842 3.7115 1.3345 3.8033 3.1234 1.0818 1.2489 1.8608 1.9125 2.1782 1.9153 1.3729 1.9254 2.4093 2.4197 1.6361 2.0434 2.0879 1.4665 1.3736 1.3528 1.2494 1.1376 1.1888 1.4793 1.6461 1.7545 1.2127 1.0940 1.0702 1.0677 1.0429 1.0813 8.4609 6.2438 1.0623 1.0586 1.0403 1.0565 1.0980 1.0984 1.1030 1.1009 1.0993 1.0909 1.0925 1.0640 0.0031 0.0049 0.0108 0.0166 0.0401 0.0668 0.0658 0.0386 0.1893 0.2472 0.3606 0.4962 0.2736 0.8355 0.8769 0.3392 0.4511 0.8050 0.8806 1.0603 0.9924 0.7931 1.1587 1.4884 1.6268 1.1046 1.4667 1.6241 1.2468 1.2260 1.2446 1.1944 1.1048 1.1724 1.5030 1.7516 1.8822 1.3827 1.3657 1.3569 1.3715 1.3430 1.4092 13.3756 10.1650 5.4717 5.4861 5.4253 5.5161 5.8504 5.9232 6.0401 6.1244 6.1262 6.1454 6.4106 7.7761 0.4323 0.1209 0.3369 0.4457 0.8675 1.1311 0.4233 0.1358 1.9096 2.7795 6.5559 27.4838 96.4834 22.2005 66.8941 10.6896 5.9601 4.1829 1.3728 3.9869 33.4028 36.9161 27.5903 242.9601 19.2850 109.9922 7.7417 25.7000 2.9433 2.5083 7.3822 2.0982 4.6384 6.5080 12.1559 21.4475 37.1416 11.6643 5.4389 0.8954 5.3950 12.7198 17.9405 259.6211 129.0881 11.9176 10.4760 21.5593 81.3844 4.4606 4.8806 40.0150 86.9259 49.9667 10.8483 6.6160 38.2445 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.14 -0.02 0.25 0.04 0.05 -0.10 0.05 0.00 -0.05 0.03 -0.02 0.00 0.00 -0.06 -0.19 0.11 0.08 0.21 0.01 -0.02 -0.18 -0.05 -0.03 -0.04 -0.04 0.00 0.02 0.13 0.10 -0.07 0.04 -0.02 0.05 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