Gaussian 09 GINC-KIMIK2068 CBGUSER 000185003 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 126.0917 0 1 AuxInfo=1/0/N:8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.2,9.2,10.1/rA:19O1N2CCCCCC3C3C2HHHHHHHHH/rB:;;s3;s2s3s4;s3;s4;s6;s7s8;s1s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15398.inp" -scrdir="/scratch/" chk=000185003.chk nprocshared=4 mem=3GB #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 000185003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 5 10 4 5 6 11 5 7 12 13 8 14 15 9 16 17 9 18 19 1.1756 1.4313 1.2332 1.5281 1.5347 1.5137 1.096 1.5347 1.5137 1.096 1.1066 1.5003 1.1119 1.1135 1.5003 1.1135 1.1119 1.3363 1.0904 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 5 6 3 3 5 5 7 2 2 2 3 4 3 3 3 8 8 14 4 4 4 9 9 16 6 6 9 7 7 8 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 6 11 6 11 11 7 12 7 12 12 3 4 13 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 18 8 19 19 136.1855 119.7462 117.7908 118.7418 118.3452 112.6965 119.7463 117.7907 118.7427 118.3447 112.6962 121.7152 121.7148 108.6744 119.0213 119.0216 114.186 109.133 109.1428 109.8589 108.3868 105.7927 114.1859 109.1425 109.1331 108.3865 109.8596 105.7925 124.3691 114.3638 121.2629 124.3688 114.3641 121.2629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 10 10 2 2 12 12 -1 -2 192.6688 estimate D2E/DX2|estimate D2E/DX2 187.9257 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 10 10 10 6 6 11 11 6 6 11 11 4 4 4 5 5 5 11 11 11 7 7 12 12 3 3 3 5 5 5 12 12 12 3 3 14 14 15 15 4 4 16 16 17 17 6 6 18 18 2 2 2 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 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 3 4 13 7 12 7 12 2 13 2 13 8 14 15 8 14 15 8 14 15 2 13 2 13 9 16 17 9 16 17 9 16 17 9 18 9 18 9 18 8 19 8 19 8 19 7 19 7 19 35.8269 -35.8138 -179.9935 -0.001 -143.4691 143.4675 -0.0005 139.4879 -1.1628 -3.2503 -143.901 -14.2058 -137.5714 107.2555 55.8821 -67.4835 177.3434 -159.3993 77.2351 -37.9381 -139.4875 1.1631 3.2508 143.9013 14.2078 -107.2528 137.5744 -55.8806 -177.3411 67.486 159.4009 37.9404 -77.2325 14.9592 -165.7872 137.9316 -42.8148 -106.9184 72.3352 -14.9615 165.7855 106.9154 -72.3376 -137.9346 42.8124 0.0013 179.2052 -179.2032 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 15813 LenC2= 2958 LenP2D= 10892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.97D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00659 0.01029 0.01292 0.01383 0.01569 0.01740 0.01782 0.02010 0.02076 0.02453 0.03403 0.04044 0.04062 0.04957 0.05839 0.06004 0.09355 0.09464 0.09596 0.09656 0.09689 0.10631 0.10835 0.11213 0.14326 0.14695 0.15278 0.15996 0.16004 0.20564 0.21737 0.23529 0.24041 0.28096 0.29758 0.30627 0.31726 0.32217 0.32231 0.32397 0.32399 0.32893 0.34051 0.34132 0.34256 0.34771 0.35660 0.39318 0.55799 0.93631 1.06415 RFO step: Lambda=-3.24378942D-07. 1 2 0.00082387 0.00000055 0.00000043 0.00000017 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 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 D47 D48 D49 2.31452 2.67166 2.29464 2.91316 2.91707 2.88772 2.07225 2.91728 2.88754 2.07212 2.06882 2.86907 2.09636 2.09906 2.86915 2.09899 2.09635 2.56871 2.07582 2.07584 2.70106 2.09422 2.02545 2.08482 2.00451 2.01219 2.09462 2.02497 2.08496 2.00349 2.01279 2.11451 2.11415 1.96963 2.02612 2.02611 1.98458 1.92078 1.89659 1.91672 1.89682 1.84267 1.98441 1.89684 1.92063 1.89667 1.91691 1.84271 2.16917 2.03300 2.08084 2.16910 2.03306 2.08085 3.23023 3.20410 0.62320 -0.62258 -3.14100 0.00005 -2.55295 2.55194 -0.00105 2.44234 -0.05783 -0.05938 -2.55955 -0.26973 -2.42829 1.84508 0.95828 -1.20028 3.07309 -2.82587 1.29876 -0.71106 -2.44137 0.05820 0.06010 2.55966 0.26979 -1.84490 2.42836 -0.95829 -3.07298 1.20029 2.82668 0.71198 -1.29793 0.28287 -2.87885 2.44363 -0.71809 -1.83182 1.28964 -0.28330 2.87883 1.83148 -1.28957 -2.44390 0.71823 0.00036 3.12089 -3.12059 -0.00006 0.00037 0.00008 -0.00010 -0.00004 -0.00007 -0.00001 -0.00002 -0.00007 0.00000 -0.00002 0.00001 -0.00007 0.00001 -0.00002 -0.00007 -0.00001 0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00005 -0.00002 0.00001 0.00002 -0.00004 0.00005 -0.00002 -0.00004 -0.00003 -0.00002 0.00005 0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00021 -0.00005 -0.00019 -0.00022 0.00015 -0.00002 -0.00024 0.00016 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00123 -0.00006 0.00046 -0.00012 0.00047 -0.00045 -0.00006 0.00047 -0.00015 0.00051 -0.00046 -0.00004 -0.00005 -0.00026 0.00025 0.00025 0.00017 -0.00015 -0.00001 -0.00007 0.00002 0.00004 0.00017 -0.00004 -0.00014 0.00001 -0.00005 0.00003 -0.00006 -0.00010 0.00016 -0.00006 -0.00010 0.00015 -0.00092 -0.00028 -0.00001 0.00001 0.00002 0.00003 0.00027 -0.00019 0.00005 0.00007 0.00022 0.00037 0.00052 0.00017 0.00025 0.00030 0.00008 0.00016 0.00021 0.00010 0.00018 0.00023 -0.00003 -0.00022 -0.00033 -0.00052 -0.00020 -0.00031 -0.00025 -0.00011 -0.00022 -0.00016 -0.00015 -0.00026 -0.00020 -0.00020 -0.00030 -0.00033 -0.00043 -0.00031 -0.00041 0.00019 0.00031 0.00027 0.00039 0.00029 0.00041 0.00001 -0.00011 0.00012 0.00000 0.00033 -0.00002 -0.00017 0.00006 -0.00015 -0.00001 -0.00004 -0.00012 0.00004 -0.00005 0.00000 -0.00016 0.00003 -0.00005 -0.00017 -0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00054 0.00018 0.00024 -0.00014 -0.00016 -0.00008 0.00010 0.00033 -0.00010 -0.00019 -0.00008 -0.00042 -0.00018 -0.00008 0.00036 0.00034 -0.00009 -0.00010 0.00000 0.00017 -0.00006 0.00010 -0.00006 0.00011 -0.00019 -0.00004 0.00010 0.00009 0.00020 0.00005 -0.00024 0.00021 0.00004 -0.00024 0.00020 -0.00024 -0.00006 0.00011 -0.00014 -0.00008 -0.00067 0.00049 -0.00009 -0.00025 -0.00001 0.00038 0.00062 0.00109 0.00102 0.00095 0.00107 0.00100 0.00093 0.00042 0.00035 0.00028 -0.00027 -0.00017 -0.00088 -0.00078 -0.00098 -0.00097 -0.00104 -0.00092 -0.00091 -0.00098 -0.00027 -0.00026 -0.00033 -0.00108 -0.00061 -0.00115 -0.00068 -0.00097 -0.00050 0.00107 0.00052 0.00115 0.00060 0.00129 0.00074 -0.00003 0.00054 -0.00052 0.00005 0.00036 0.00019 -0.00022 -0.00013 -0.00038 0.00014 -0.00006 -0.00036 0.00019 -0.00006 0.00001 -0.00017 0.00004 -0.00007 -0.00018 -0.00005 0.00003 -0.00005 -0.00004 -0.00003 0.00177 0.00013 0.00070 -0.00026 0.00031 -0.00053 0.00003 0.00080 -0.00024 0.00032 -0.00054 -0.00045 -0.00023 -0.00034 0.00061 0.00059 0.00008 -0.00025 -0.00002 0.00010 -0.00004 0.00014 0.00011 0.00008 -0.00032 -0.00003 0.00004 0.00013 0.00014 -0.00005 -0.00008 0.00015 -0.00005 -0.00009 -0.00071 -0.00052 -0.00007 0.00011 -0.00012 -0.00006 -0.00039 0.00030 -0.00004 -0.00017 0.00021 0.00075 0.00114 0.00126 0.00127 0.00125 0.00115 0.00116 0.00114 0.00052 0.00053 0.00051 -0.00031 -0.00038 -0.00121 -0.00129 -0.00118 -0.00128 -0.00129 -0.00103 -0.00112 -0.00114 -0.00042 -0.00051 -0.00053 -0.00128 -0.00091 -0.00147 -0.00111 -0.00128 -0.00091 0.00126 0.00083 0.00141 0.00098 0.00157 0.00114 -0.00002 0.00042 -0.00039 0.00005 2.31488 2.67185 2.29442 2.91303 2.91669 2.88787 2.07219 2.91692 2.88773 2.07205 2.06883 2.86890 2.09640 2.09899 2.86897 2.09895 2.09637 2.56865 2.07579 2.07581 2.70283 2.09434 2.02615 2.08456 2.00483 2.01166 2.09465 2.02577 2.08472 2.00381 2.01224 2.11406 2.11391 1.96930 2.02673 2.02670 1.98466 1.92052 1.89658 1.91681 1.89678 1.84281 1.98452 1.89691 1.92031 1.89665 1.91695 1.84283 2.16931 2.03295 2.08076 2.16925 2.03300 2.08076 3.22952 3.20358 0.62313 -0.62247 -3.14112 -0.00001 -2.55334 2.55224 -0.00109 2.44216 -0.05762 -0.05863 -2.55841 -0.26847 -2.42702 1.84633 0.95943 -1.19912 3.07423 -2.82535 1.29929 -0.71055 -2.44168 0.05781 0.05888 2.55837 0.26860 -1.84618 2.42707 -0.95932 -3.07410 1.19915 2.82626 0.71147 -1.29846 0.28159 -2.87976 2.44215 -0.71920 -1.83310 1.28873 -0.28204 2.87966 1.83290 -1.28859 -2.44233 0.71938 0.00034 3.12131 -3.12098 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000046 0.002658 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.252890e-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 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 5 10 4 5 6 11 5 7 12 13 8 14 15 9 16 17 9 18 19 1.2248 1.4138 1.2143 1.5416 1.5436 1.5281 1.0966 1.5438 1.528 1.0965 1.0948 1.5182 1.1093 1.1108 1.5183 1.1107 1.1093 1.3593 1.0985 1.0985 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 5 4 4 5 5 6 3 3 5 5 7 2 2 2 3 4 3 3 3 8 8 14 4 4 4 9 9 16 6 6 9 7 7 8 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 6 11 6 11 11 7 12 7 12 12 3 4 13 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 18 8 19 19 154.7595 119.9898 116.0496 119.4516 114.8501 115.2902 120.0127 116.0224 119.4595 114.7916 115.3242 121.1523 121.1318 112.8518 116.0882 116.0876 113.7079 110.0524 108.6668 109.8197 108.6798 105.5773 113.6984 108.6809 110.044 108.6713 109.8308 105.5794 124.2844 116.4822 119.2235 124.2805 116.4855 119.2238 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 1 10 2 12 -1 185.0787 -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 D43 D44 D45 D46 D47 D48 10 10 10 6 6 11 11 6 6 11 11 4 4 4 5 5 5 11 11 11 7 7 12 12 3 3 3 5 5 5 12 12 12 3 3 14 14 15 15 4 4 16 16 17 17 6 6 18 2 2 2 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 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 4 13 7 12 7 12 2 13 2 13 8 14 15 8 14 15 8 14 15 2 13 2 13 9 16 17 9 16 17 9 16 17 9 18 9 18 9 18 8 19 8 19 8 19 7 19 7 35.7065 -35.6714 -179.9659 0.0028 -146.273 146.2155 -0.0603 139.9356 -3.3133 -3.4023 -146.6513 -15.4546 -139.1307 105.7153 54.9053 -68.7707 176.0752 -161.9104 74.4135 -40.7405 -139.8802 3.3344 3.4434 146.658 15.4577 -105.7052 139.135 -54.9059 -176.0688 68.7714 161.9566 40.7937 -74.3661 16.2072 -164.9462 140.0096 -41.1438 -104.9555 73.8911 -16.2321 164.9448 104.9362 -73.887 -140.0251 41.1517 0.0205 178.8135 -178.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.2,9.2,10.1/rA:19O1N2CCCCCC3C3C2HHHHHHHHH/rB:;;s3;s2s3s4;s3;s4;s6;s7s8;s1s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.389697 0.000000 4.238372 2.591006 0.000000 4.238300 2.591000 1.528120 0.000000 3.638499 1.431263 1.534709 1.534709 0.000000 5.659604 3.845957 1.513731 2.630955 2.623154 0.000000 5.659499 3.845959 2.630956 1.513730 2.623164 3.030225 0.000000 6.618552 4.544228 2.530474 2.906080 3.135943 1.500328 2.510030 0.000000 6.618510 4.544224 2.906084 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-0.03341 1.35582 -1.63116 -0.98846 0.34979 0.20763 -0.06413 0.40164 0.67898 -0.27443 -0.34404 -0.16813 -0.23298 0.73615 0.96494 -0.02853 1.73004 -1.24224 -2.14900 0.39969 -0.12756 -2.77439 -0.07607 2.09248 0.00762 -0.13080 0.08873 0.03511 0.04827 -0.01210 -0.03745 0.02674 0.03528 -0.01481 -0.00042 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85912 0.98876 0.81176 1.07241 1.18483 1.13643 0.23002 0.38457 0.32713 1.15937 0.83085 0.85511 0.62554 0.95846 1.06201 1.01872 -0.07719 0.32375 0.23346 1.17425 0.81426 0.73409 0.52051 0.89172 0.86527 0.89025 0.10113 0.06500 0.12902 1.17425 0.81426 0.73412 0.52045 0.90940 0.85778 0.88006 0.14661 0.01267 0.13560 1.17424 0.81439 0.73817 0.49486 0.76631 0.94911 0.91629 0.04713 0.14444 0.18243 1.17424 0.81423 0.72615 0.64590 0.87080 0.90231 0.91714 0.08459 0.15215 0.16663 1.17424 0.81423 0.72616 0.64591 0.87551 0.90051 0.91422 0.08365 0.16287 0.15698 1.17440 0.81417 0.75025 0.50419 0.87805 0.92009 0.80785 0.14044 0.00333 0.21675 1.17440 0.81417 0.75026 0.50416 0.86752 0.93978 0.79869 0.11700 0.04635 0.19707 1.17443 0.81436 0.79019 0.28257 0.91279 0.83654 0.81131 0.07429 0.14504 0.17668 0.51546 0.22900 0.51547 0.22908 0.50844 0.23783 0.50915 0.27810 0.50738 0.27351 0.50738 0.27349 0.50916 0.27808 0.51933 0.26429 0.51933 0.26430 -3.3860 0.4093 -0.3761 3.4313 -70.4518 -54.8500 -58.3291 2.4488 -0.0053 -0.6832 -9.2415 6.3603 2.8812 2.4488 -0.0053 -0.6832 -42.2356 8.8350 -1.7529 -2.3134 12.4058 15.3292 2.8782 2.9879 -1.0501 -1.7422 -1840.6621 -377.8847 -174.7881 143.1757 69.9145 88.3791 13.5415 44.0112 7.4870 -323.2027 -308.2013 -89.2238 -7.3499 14.1735 35.2436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.2,9.2,10.1/rA:19O1N2CCCCCC3C3C2HHHHHHHHH/rB:;;s3;s2s3s4;s3;s4;s6;s7s8;s1s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.435922 0.000000 4.534237 2.576736 0.000000 4.533725 2.576573 1.541576 0.000000 3.782080 1.413779 1.543646 1.543757 0.000000 5.933585 3.854563 1.528116 2.658302 2.652855 0.000000 5.932552 3.854198 2.658527 1.528020 2.652974 3.069702 0.000000 6.857186 4.550959 2.550664 2.932607 3.160139 1.518248 2.545146 0.000000 6.856736 4.550743 2.932846 2.550480 3.160105 2.545154 1.518289 1.359302 0.000000 1.224790 1.214271 3.444260 3.443889 2.564926 4.823818 4.823075 5.667809 5.667467 0.000000 4.155740 2.745047 1.096587 2.250266 2.237874 2.229212 3.557803 3.511751 3.967016 3.258157 0.000000 4.153720 2.743692 2.249891 1.096517 2.237218 3.557571 2.229473 3.966935 3.511900 3.256359 2.504208 0.000000 4.526314 2.097485 2.251153 2.251245 1.094773 2.798866 2.799086 2.908111 2.908066 3.310314 3.125891 3.125399 0.000000 6.029106 4.006343 2.174462 3.485721 2.998961 1.109344 4.001396 2.162835 3.350024 4.951955 2.676504 4.384072 2.957938 0.000000 6.529167 4.675740 2.157662 3.270470 3.566523 1.110774 3.641949 2.149221 3.153834 5.509579 2.458000 3.982078 3.868091 1.768125 0.000000 6.528190 4.675504 3.270750 2.157735 3.566722 3.641874 1.110739 3.153575 2.149121 5.508943 3.982244 2.458893 3.868306 4.689896 3.918863 0.000000 6.027219 4.005562 3.485801 2.174266 2.998962 4.001408 1.109338 3.350201 2.163008 4.950549 4.384306 2.676393 2.958198 4.814989 4.689983 1.768117 0.000000 7.794818 5.465424 3.529697 4.025703 4.110125 2.235868 3.530510 1.098478 2.124226 6.602016 4.423499 5.065373 3.689196 2.488958 2.662250 4.076324 4.231589 0.000000 7.794139 5.465136 4.025947 3.529567 4.110111 3.530513 2.235951 2.124236 1.098488 6.601522 5.065465 4.423755 3.689177 4.231340 4.076627 2.662166 2.489274 2.431904 0.000000 3.5794135 0.6912834 0.6279766 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 15813 LenC2= 2941 LenP2D= 10821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.01D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.382992046200 -439.404104987449 -0.021112941249 -439.567620742310 -0.163515754862 -439.562438167876 0.005182574434 -439.572666983552 -0.010228815676 -439.581809867282 -0.009142883730 -439.581941760588 -0.000131893306 -439.581946185754 -0.000004425166 -439.581994015179 -0.000047829425 -439.581994033667 -0.000000018488 -439.581994094207 -0.000000060540 -439.581994105751 -0.000000011544 -439.581994107485 -0.000000001734 -439.581994107591 -0.000000000107 -439.581994107630 -0.000000000039 -439.581994107638 -0.000000000008 -439.581994108 16 4.377612532571e+02 -1.992519679624e+03 6.307533280448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25689458. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33214054e+00 1.61050433e-01 -1.47984325e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.068983071 -0.016792846 -0.039933529 -0.004623308 -0.001312760 -0.011073697 -0.001665465 -0.006016087 -0.001586870 -0.000186183 0.005411204 -0.003609004 0.005319849 0.001143852 0.010784340 -0.001214077 -0.009908962 -0.000793809 0.001520160 0.008970118 -0.004180803 -0.005890348 -0.018377952 0.006154561 -0.000488230 0.020222712 -0.000698953 -0.056162874 0.015871642 0.044908058 0.005845649 0.001939915 0.001368714 0.005208353 -0.002894776 0.002274574 -0.003871196 -0.001205049 -0.009848891 -0.001473642 0.000064263 -0.001265475 0.001028377 -0.000006343 0.001345578 0.001073002 0.000224373 0.001316278 -0.001489609 -0.000097913 -0.001246234 -0.005879614 0.001914364 0.002948888 -0.006033916 0.000850247 0.003136275 0.068983071 0.015534604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.590579666087 -439.590862152670 -0.000282486583 -439.590827788418 0.000034364251 -439.590863621790 -0.000035833371 -439.590865659557 -0.000002037768 -439.590905702838 -0.000040043280 -439.590905764059 -0.000000061221 -439.590905735781 0.000000028278 -439.590905778214 -0.000000042433 -439.590905786025 -0.000000007811 -439.590905786151 -0.000000000127 -439.590905786163 -0.000000000012 -439.590905786160 0.000000000004 -439.590905786 13 4.373743276413e+02 -1.978793581301e+03 6.241229949478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25687404. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 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 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 -18.796190 -14.032478 -10.023778 -9.964458 -9.924780 -9.924690 -9.913903 -9.913892 -9.908709 -9.908202 -0.992478 -0.883677 -0.807578 -0.724788 -0.686513 -0.637564 -0.587353 -0.543276 -0.502596 -0.447908 -0.447869 -0.428334 -0.414885 -0.397973 -0.391981 -0.381738 -0.376651 -0.356980 -0.355830 -0.345157 -0.304261 -0.288029 -0.278591 -0.240551 -0.216049 -0.215886 -0.024785 -0.009261 0.007928 0.054754 0.081256 0.086777 0.098062 0.098895 0.110880 0.133087 0.134711 0.141034 0.150591 0.157362 0.187903 0.188792 0.201482 0.209995 0.233453 0.235411 0.252402 0.257704 0.276092 0.284626 0.287140 0.298513 0.313078 0.317525 0.337506 0.344585 0.351644 0.367532 0.368425 0.384776 0.411516 0.417246 0.421565 0.448070 0.455492 0.493671 0.506930 0.515088 0.530363 0.577290 0.591686 0.595936 0.660720 0.662343 0.690579 0.691100 0.772939 0.806434 0.811158 0.855750 0.886396 0.895481 0.942602 0.944441 0.964450 0.984752 0.991892 1.076684 1.117556 1.119351 1.158761 1.174982 1.209934 1.277980 1.279119 1.415816 1.466909 1.603095 22.334401 22.388725 22.474166 22.572513 22.581027 22.634231 22.639689 22.709154 31.486117 41.470564 29.118011 22.044317 15.954029 15.959458 15.958472 15.956949 15.957084 15.958156 15.955960 15.958100 2.756250 2.096821 1.576300 1.563600 1.434930 1.730151 1.522853 1.395996 1.115798 1.343274 1.107837 1.240790 2.509386 1.481370 1.303246 1.044349 1.325606 1.293660 1.181464 1.361352 1.599255 1.348168 1.618616 1.700215 1.291875 1.923467 1.351829 2.200929 2.125947 2.049926 1.428640 1.247313 1.248869 1.132296 1.147749 1.466209 1.420356 1.022146 1.283019 1.199308 1.457820 1.288326 1.245498 1.358828 1.203790 1.285291 1.429584 1.317737 1.774431 1.514264 1.465381 1.129276 1.498676 1.206191 1.854947 1.775615 1.542288 2.072899 1.815910 2.106197 2.037531 1.754652 1.774247 2.695582 2.508084 1.847762 1.652167 2.283490 2.035799 1.906467 2.062543 1.474948 2.254420 2.803458 2.237267 1.912798 2.677130 2.462007 2.687073 3.153151 4.155540 3.038148 3.056976 3.371605 3.061145 3.158742 2.500173 2.721633 2.756049 2.646780 2.590625 2.662858 3.183903 2.722602 2.683244 3.539767 2.849399 4.928578 57.417660 57.408762 57.409088 57.404852 57.387999 57.394838 57.383559 57.379661 80.066944 105.846266 4.373743276413D+02 PT654S Mon Oct 9 10:53:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H 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1.17498 1.20993 1.27798 1.27912 1.41582 1.46691 1.60309 22.33440 22.38872 22.47417 22.57251 22.58103 22.63423 22.63969 22.70915 31.48612 41.47056 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 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 -18.79619 -14.03248 -10.02378 -9.96446 -9.92478 -9.92469 -9.91390 -9.91389 -9.90871 -9.90820 -0.99248 -0.88368 -0.80758 -0.72479 -0.68651 -0.63756 -0.58735 -0.54328 -0.50260 -0.44791 -0.44787 -0.42833 -0.41489 -0.39797 -0.39198 -0.38174 -0.37665 -0.35698 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96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13261 0.85906 0.98971 0.83980 1.03536 1.17676 1.14377 0.23516 0.40396 0.37698 1.15910 0.83120 0.83230 0.55510 0.97110 1.06897 1.06874 -0.17937 0.32634 0.29328 1.17429 0.81426 0.73424 0.53709 0.88402 0.85946 0.88692 0.09655 0.06691 0.13327 1.17429 0.81426 0.73426 0.53701 0.90268 0.85024 0.87752 0.13911 0.01766 0.13974 1.17420 0.81445 0.73586 0.47308 0.76424 0.95366 0.92445 0.06090 0.14182 0.16673 1.17425 0.81425 0.72599 0.65349 0.86489 0.89942 0.91679 0.09268 0.15234 0.15768 1.17426 0.81425 0.72600 0.65350 0.86973 0.89873 0.91268 0.09295 0.16239 0.14748 1.17445 0.81420 0.75079 0.51877 0.86453 0.90896 0.80782 0.14782 0.00193 0.21491 1.17445 0.81420 0.75080 0.51879 0.85426 0.92948 0.79756 0.12638 0.04478 0.19348 1.17440 0.81462 0.77699 0.31440 0.92589 0.82450 0.80133 0.10144 0.15371 0.17258 0.51491 0.22810 0.51495 0.22807 0.51332 0.22208 0.50989 0.27511 0.50776 0.27017 0.50777 0.27012 0.50989 0.27509 0.51535 0.27353 0.51534 0.27351 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.193180 0.073245 -0.187021 -0.186764 -0.209397 -0.451777 -0.451958 -0.204176 -0.204162 -0.059860 0.256987 0.256979 0.264599 0.215006 0.222072 0.222115 0.215023 0.211127 0.211144 0.00000 -1.62914070e+00 2.15157532e-01 -7.59864369e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1409 0.5469 -0.1931 4.1813 -74.5412 -54.8184 -57.4859 3.0728 -0.0251 -0.5567 -12.2593 7.4634 4.7959 3.0728 -0.0251 -0.5567 -72.8634 9.5500 -2.7603 -4.5956 16.3015 14.8134 3.7506 2.6770 -1.3543 -1.2042 -2091.9225 -382.5473 -167.2434 167.7319 50.6004 95.8430 15.6215 36.0317 9.6876 -346.2911 -314.9135 -88.5121 -2.7260 10.8655 35.6003 0 -439.5909058 3.985E-9 1.046E-4 -9.1145185,5.5488749,3.5656436,2.2845883,-0.0186302,-0.4138794 C01 [X(C8H9N1O1)] -1.6291407 0.2151575 -0.0759864 @ 0.000336282 -0.000079045 -0.000140389 0.000156498 -0.000053541 -0.000087111 0.000131690 0.000096876 -0.000031289 0.000116752 -0.000140987 0.000005731 -0.000334299 0.000050567 -0.000042194 -0.000071530 -0.000000174 0.000031067 -0.000082167 0.000022859 0.000022744 0.000044354 -0.000000808 -0.000049553 0.000040737 -0.000023628 -0.000047546 -0.000416610 0.000104475 0.000210892 -0.000046111 -0.000029516 0.000022966 -0.000035004 0.000055679 0.000013653 0.000076484 -0.000004099 0.000043858 0.000031782 0.000007163 0.000014941 0.000005549 0.000011970 0.000012525 -0.000001272 0.000002768 0.000016494 0.000031085 -0.000015627 0.000022008 0.000010350 0.000018917 -0.000014778 0.000005430 -0.000023848 -0.000004019 126.0917 AuxInfo=1/0/N:8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.2,9.2,10.1/rA:19O1N2CCCCCC3C3C2HHHHHHHHH/rB:;;s3;s2s3s4;s3;s4;s6;s7s8;s1s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000185003 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.2,9.2,10.1/rA:19O1N2CCCCCC3C3C2HHHHHHHHH/rB:;;s3;s2s3s4;s3;s4;s6;s7s8;s1s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15916.inp" -scrdir="/scratch/" chk=000185003-Freq.chk nprocshared=4 mem=3GB #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 000185003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000409 0.000110 0.014788 0.004612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.006212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.7053405732 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.2,9.2,10.1/rA:19O1N2CCCCCC3C3C2HHHHHHHHH/rB:;;s3;s2s3s4;s3;s4;s6;s7s8;s1s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.435922 0.000000 4.534237 2.576736 0.000000 4.533724 2.576573 1.541576 0.000000 3.782080 1.413779 1.543646 1.543757 0.000000 5.933586 3.854564 1.528116 2.658303 2.652856 0.000000 5.932551 3.854197 2.658527 1.528020 2.652974 3.069702 0.000000 6.857186 4.550959 2.550663 2.932607 3.160139 1.518247 2.545146 0.000000 6.856736 4.550743 2.932846 2.550480 3.160105 2.545154 1.518290 1.359302 0.000000 1.224790 1.214271 3.444261 3.443888 2.564926 4.823818 4.823074 5.667810 5.667467 0.000000 4.155740 2.745047 1.096588 2.250266 2.237874 2.229212 3.557803 3.511751 3.967016 3.258157 0.000000 4.153719 2.743692 2.249891 1.096517 2.237218 3.557572 2.229473 3.966935 3.511901 3.256359 2.504208 0.000000 4.526314 2.097485 2.251153 2.251245 1.094773 2.798866 2.799086 2.908111 2.908067 3.310314 3.125892 3.125399 0.000000 6.029106 4.006343 2.174461 3.485721 2.998960 1.109344 4.001395 2.162834 3.350023 4.951955 2.676504 4.384072 2.957937 0.000000 6.529167 4.675740 2.157662 3.270471 3.566523 1.110774 3.641950 2.149221 3.153835 5.509580 2.458001 3.982079 3.868092 1.768125 0.000000 6.528189 4.675503 3.270749 2.157735 3.566722 3.641874 1.110739 3.153575 2.149122 5.508943 3.982244 2.458893 3.868306 4.689896 3.918864 0.000000 6.027218 4.005561 3.485801 2.174266 2.998961 4.001408 1.109338 3.350201 2.163009 4.950549 4.384306 2.676393 2.958198 4.814989 4.689983 1.768117 0.000000 7.794818 5.465424 3.529697 4.025703 4.110126 2.235868 3.530510 1.098478 2.124225 6.602017 4.423500 5.065373 3.689195 2.488959 2.662251 4.076325 4.231589 0.000000 7.794139 5.465136 4.025947 3.529567 4.110111 3.530514 2.235952 2.124237 1.098488 6.601522 5.065466 4.423755 3.689177 4.231340 4.076627 2.662167 2.489275 2.431904 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,5.2,9.2,10.1/rA:19O1N2CCCCCC3C3C2HHHHHHHHH/rB:;;s3;s2s3s4;s3;s4;s6;s7s8;s1s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.5794131 0.6912834 0.6279766 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= 15813 LenC2= 2941 LenP2D= 10821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.01D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.402455509777 -439.386994971628 0.015460538149 -439.498125978451 -0.111131006822 -438.934117384524 0.564008593926 -439.532021515710 -0.597904131185 -439.588385737441 -0.056364221731 -439.590575058922 -0.002189321481 -439.590802238840 -0.000227179918 -439.590806856505 -0.000004617665 -439.590890129826 -0.000083273320 -439.590890343855 -0.000000214029 -439.590890271026 0.000000072829 -439.590890357322 -0.000000086296 -439.590890368154 -0.000000010832 -439.590890368546 -0.000000000392 -439.590890368570 -0.000000000025 -439.590890368566 0.000000000005 -439.590890369 17 4.373744273424e+02 -1.978793870380e+03 6.241232120963e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25687600. IVT= 61972 IEndB= 61972 NGot= 402653184 MDV= 377940482 LenX= 377940482 LenY= 377926117 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25682766. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 1.76D+02 8.00D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 1.91D+02 3.30D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 9.24D-01 1.90D-01. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 5.54D-04 3.20D-03. 36 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 1.47D-07 4.16D-05. 5 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 8.28D-12 3.90D-07. 1 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 1.62D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.181 -0.011 83.738 -7.501 -0.001 61.700 212.714 -0.042 155.500 -26.546 0.004 108.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT461.500S Mon Oct 9 10:55:52 2017 -18.79619 -14.03248 -10.02378 -9.96445 -9.92477 -9.92468 -9.91390 -9.91389 -9.90870 -9.90820 -0.99247 -0.88367 -0.80757 -0.72479 -0.68651 -0.63756 -0.58735 -0.54327 -0.50259 -0.44791 -0.44787 -0.42833 -0.41488 -0.39797 -0.39198 -0.38174 -0.37665 -0.35697 -0.35583 -0.34515 -0.30426 -0.28803 -0.27859 -0.24055 -0.21604 -0.21589 -0.02478 -0.00926 0.00793 0.05476 0.08126 0.08680 0.09807 0.09891 0.11089 0.13312 0.13471 0.14107 0.15060 0.15736 0.18791 0.18880 0.20149 0.21005 0.23348 0.23542 0.25239 0.25772 0.27610 0.28463 0.28714 0.29854 0.31311 0.31754 0.33751 0.34459 0.35165 0.36757 0.36843 0.38477 0.41152 0.41728 0.42159 0.44808 0.45549 0.49372 0.50697 0.51508 0.53040 0.57729 0.59169 0.59588 0.66075 0.66234 0.69060 0.69117 0.77293 0.80643 0.81115 0.85574 0.88640 0.89548 0.94261 0.94446 0.96445 0.98474 0.99189 1.07668 1.11756 1.11935 1.15877 1.17501 1.20994 1.27799 1.27915 1.41583 1.46692 1.60310 22.33440 22.38873 22.47417 22.57252 22.58104 22.63424 22.63969 22.70916 31.48612 41.47057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.193175 0.073238 -0.186793 -0.186830 -0.209396 -0.451889 -0.451957 -0.204175 -0.204223 -0.059904 0.256937 0.257000 0.264607 0.215028 0.222088 0.222119 0.215027 0.211148 0.211151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.193175 0.073238 0.070144 0.070169 0.055211 -0.014773 -0.014811 0.006973 0.006928 -0.059904 0.00000 1.63852155e+00 -2.14931044e-04 1.47784632e-01 1.20180601e+02 -1.13939629e-02 8.37376458e+01 -7.50070790e+00 -5.16250316e-04 6.17004314e+01 -24.5105 -14.5827 -9.1070 -0.0003 -0.0002 0.0003 32.4806 53.9774 105.1849 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 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 31.7430 53.9718 105.1847 236.5772 240.7119 313.7094 378.2644 385.7339 470.7594 512.5447 525.5228 545.9163 665.0592 753.8354 779.6271 795.3765 875.5683 888.0319 937.5642 951.9446 967.2258 987.0842 1010.4273 1047.1558 1061.1281 1070.8522 1108.1752 1180.6671 1205.0510 1205.6101 1210.4784 1297.1160 1321.3419 1336.9934 1342.0071 1384.8019 1408.2738 1451.2691 1457.9100 1464.1545 1677.6953 2338.3276 2957.1187 2957.3570 2997.2534 2997.9619 3100.4841 3111.4393 3122.8586 3130.8765 3133.7652 7.3029 6.7092 2.7683 2.7162 3.6641 3.1374 6.6880 1.9883 12.1784 10.0244 5.5233 4.8651 1.1848 4.1224 3.6104 2.0915 2.4820 2.9442 2.7242 2.7112 1.7516 1.5491 2.1364 1.3104 1.5900 1.3268 1.3794 1.1348 1.1634 1.2595 1.1823 1.4307 1.3537 2.1000 1.5952 1.5495 2.3504 2.1664 1.0739 1.8033 6.3887 12.6412 1.0607 1.0608 1.0984 1.0984 1.0840 1.0884 1.0938 1.0931 1.0928 0.0043 0.0115 0.0180 0.0896 0.1251 0.1819 0.5638 0.1743 1.5901 1.5516 0.8987 0.8543 0.3088 1.3802 1.2930 0.7796 1.1211 1.3680 1.4109 1.4476 0.9655 0.8893 1.2851 0.8466 1.0548 0.8965 0.9980 0.9321 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