Gaussian 09 GINC-KIMIK2029 CBGUSER 000117602 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:6,7,9,10,4,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.2,10.1/rA:20O1N2NCC3CCC3C3C3HHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4734.inp" -scrdir="/scratch/" chk=000117602.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 000117602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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 (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 4 4 4 4 5 6 6 6 7 7 7 9 9 10 8 5 9 8 10 18 5 6 7 11 8 12 13 14 15 16 17 10 19 20 1.2212 1.2986 1.3702 1.3775 1.3639 1.0154 1.5018 1.5208 1.5203 1.0941 1.5183 1.0958 1.0957 1.0952 1.0956 1.0957 1.0952 1.3358 1.0847 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 5 5 5 6 6 7 2 2 4 4 4 4 12 12 13 4 4 4 15 15 16 1 1 3 2 2 10 3 3 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 9 10 18 18 6 7 11 7 11 11 4 8 8 12 13 14 13 14 14 15 16 17 16 17 17 3 5 5 10 19 19 9 20 20 117.2195 121.5562 119.8726 118.5713 108.9072 109.5333 110.6512 111.7223 108.0193 108.0019 120.1434 122.8434 117.0132 111.9744 110.9072 110.6612 107.5231 107.7034 107.8993 110.8493 111.9334 110.7032 107.5051 107.9396 107.7417 126.373 119.5328 114.0942 124.4514 115.6112 119.9374 119.8353 116.7727 123.392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 9 9 5 5 10 10 18 18 8 8 18 18 6 6 7 7 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11 2 2 4 4 2 2 19 19 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 5 5 9 9 8 8 8 8 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 4 8 10 19 1 5 1 5 9 20 9 20 2 8 2 8 2 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 3 1 3 3 20 3 20 179.9888 -0.027 0.0098 -179.9915 179.9786 -0.0332 0.0018 179.99 0.0191 -179.9871 179.9962 -0.01 -61.5045 118.5104 60.9495 -119.0356 179.9064 -0.0787 63.1841 -56.9287 -176.643 -57.9403 -178.0531 62.2326 -176.5882 63.299 -56.4153 57.2549 -62.7676 177.0094 178.0151 57.9927 -62.2303 -63.3266 176.6509 56.4279 -179.9722 0.0388 0.0125 -179.9766 -0.0051 -179.9985 179.9962 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3142 LenP2D= 11440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.71D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00494 0.00741 0.01030 0.01224 0.01500 0.02084 0.02309 0.02492 0.02628 0.02735 0.04185 0.04905 0.05627 0.05632 0.05754 0.05761 0.05938 0.13488 0.15355 0.16000 0.16000 0.16000 0.16000 0.16000 0.16066 0.16172 0.16653 0.17691 0.20909 0.22575 0.23915 0.24847 0.25332 0.28787 0.30313 0.31088 0.32968 0.34156 0.34157 0.34164 0.34181 0.34219 0.34404 0.34540 0.35661 0.35890 0.38129 0.45106 0.49094 0.50231 0.56332 0.67034 0.89113 RFO step: Lambda=-2.15096853D-06. 1 2 3 0.00159967 0.00000229 0.00000000 0.00000251 0.00000123 0.00000123 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 D44 2.40019 2.52933 2.62945 2.69202 2.61711 1.93788 2.87218 2.93372 2.93333 2.08815 2.81056 2.08707 2.08862 2.08844 2.08862 2.08699 2.08848 2.61684 2.06271 2.06494 2.09289 2.16425 2.00830 2.11063 1.92451 1.92547 1.86789 1.93474 1.90448 1.90533 2.07832 2.14497 2.05990 1.92098 1.94511 1.92071 1.89182 1.89827 1.88588 1.94503 1.92099 1.92085 1.89160 1.88591 1.89840 2.10161 2.20959 1.97199 2.12574 2.03928 2.11816 2.06653 2.05706 2.15960 3.14098 0.00065 0.00019 3.14153 3.14115 0.00113 -0.00077 -3.14079 -0.00041 3.14116 3.14152 -0.00008 -1.07848 2.06190 1.06439 -2.07841 3.13532 -0.00748 1.04156 -1.05792 3.13343 -1.09588 3.08783 0.99599 3.08841 0.98893 -1.10290 1.05979 -1.03935 -3.13148 -3.08652 1.09752 -0.99460 -0.98813 -3.08727 1.10378 -3.14116 -0.00126 0.00169 3.14159 -0.00032 3.14129 3.14154 -0.00004 -0.00071 0.00025 -0.00045 0.00033 -0.00027 -0.00001 0.00004 -0.00007 -0.00009 -0.00003 0.00017 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00013 0.00005 0.00001 0.00008 -0.00006 -0.00001 0.00006 -0.00005 -0.00003 0.00006 0.00010 -0.00003 -0.00004 0.00005 -0.00008 0.00003 0.00005 -0.00002 0.00007 -0.00001 -0.00007 -0.00003 -0.00002 0.00005 0.00007 -0.00001 -0.00002 -0.00006 0.00015 -0.00008 -0.00008 0.00002 0.00015 -0.00017 0.00012 0.00009 -0.00021 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00041 0.00016 -0.00106 0.00054 -0.00094 -0.00010 -0.00022 -0.00011 -0.00013 -0.00031 0.00010 -0.00010 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00005 -0.00001 -0.00006 -0.00008 -0.00030 -0.00028 0.00058 -0.00027 -0.00018 0.00007 0.00041 -0.00002 -0.00001 -0.00052 -0.00012 0.00063 0.00030 0.00003 0.00023 -0.00008 -0.00038 -0.00012 0.00000 0.00028 0.00020 -0.00007 -0.00009 -0.00034 0.00027 -0.00025 -0.00002 0.00025 0.00024 -0.00049 0.00026 0.00034 -0.00060 0.00001 0.00019 0.00007 -0.00002 -0.00042 0.00034 -0.00047 0.00028 -0.00012 -0.00011 -0.00006 -0.00005 -0.00008 -0.00025 0.00013 -0.00004 0.00005 -0.00011 -0.00167 -0.00179 -0.00181 -0.00153 -0.00165 -0.00167 -0.00176 -0.00188 -0.00189 0.00190 0.00180 0.00191 0.00171 0.00161 0.00172 0.00192 0.00183 0.00194 0.00044 -0.00037 0.00061 -0.00020 -0.00010 -0.00012 -0.00001 -0.00002 -0.00062 0.00044 -0.00061 0.00072 -0.00031 0.00004 0.00029 -0.00028 -0.00034 0.00014 0.00012 0.00006 0.00007 0.00013 0.00006 0.00005 0.00012 0.00031 0.00016 0.00007 0.00040 -0.00004 -0.00023 0.00027 -0.00010 -0.00002 0.00049 0.00032 -0.00034 -0.00034 0.00045 -0.00024 -0.00021 0.00011 -0.00020 0.00031 0.00008 -0.00023 -0.00008 -0.00022 0.00012 0.00030 0.00008 -0.00007 -0.00023 0.00025 -0.00013 -0.00011 -0.00018 0.00108 -0.00090 0.00018 0.00076 -0.00094 -0.00031 -0.00176 -0.00042 0.00032 0.00414 -0.00277 0.00445 -0.00247 0.00093 0.00098 0.00060 0.00065 -0.00113 0.00025 -0.00081 0.00056 -0.00095 0.00043 0.00000 -0.00005 -0.00002 -0.00012 -0.00017 -0.00014 0.00032 0.00028 0.00031 0.00029 0.00025 0.00026 0.00036 0.00032 0.00033 -0.00009 -0.00013 -0.00011 -0.00422 0.00321 -0.00565 0.00178 0.00086 0.00081 0.00010 0.00004 -0.00102 0.00060 -0.00168 0.00127 -0.00125 -0.00006 0.00007 -0.00039 -0.00046 -0.00017 0.00022 -0.00005 -0.00002 0.00005 -0.00002 -0.00005 0.00003 0.00026 0.00015 0.00001 0.00032 -0.00034 -0.00050 0.00084 -0.00038 -0.00020 0.00055 0.00072 -0.00036 -0.00035 -0.00006 -0.00035 0.00042 0.00041 -0.00018 0.00054 0.00001 -0.00060 -0.00020 -0.00022 0.00040 0.00050 0.00001 -0.00016 -0.00056 0.00051 -0.00038 -0.00014 0.00007 0.00131 -0.00139 0.00044 0.00110 -0.00154 -0.00030 -0.00157 -0.00035 0.00029 0.00372 -0.00244 0.00397 -0.00219 0.00080 0.00087 0.00054 0.00060 -0.00121 0.00000 -0.00069 0.00053 -0.00090 0.00032 -0.00167 -0.00184 -0.00183 -0.00166 -0.00182 -0.00181 -0.00144 -0.00160 -0.00159 0.00219 0.00205 0.00218 0.00206 0.00193 0.00205 0.00184 0.00170 0.00183 -0.00377 0.00284 -0.00504 0.00158 0.00076 0.00069 0.00009 0.00002 2.39916 2.52993 2.62777 2.69329 2.61585 1.93782 2.87225 2.93333 2.93287 2.08798 2.81079 2.08703 2.08860 2.08849 2.08860 2.08694 2.08851 2.61710 2.06286 2.06494 2.09321 2.16391 2.00780 2.11147 1.92413 1.92527 1.86845 1.93546 1.90411 1.90498 2.07825 2.14461 2.06032 1.92138 1.94493 1.92124 1.89183 1.89767 1.88568 1.94481 1.92139 1.92135 1.89161 1.88575 1.89784 2.10212 2.20921 1.97185 2.12582 2.04059 2.11678 2.06697 2.05817 2.15805 3.14068 -0.00092 -0.00015 -3.14136 -3.13831 -0.00131 0.00320 3.14021 0.00039 -3.14116 -3.14112 0.00052 -1.07970 2.06190 1.06370 -2.07788 3.13443 -0.00716 1.03988 -1.05976 3.13160 -1.09753 3.08601 0.99418 3.08698 0.98733 -1.10449 1.06198 -1.03731 -3.12931 -3.08445 1.09945 -0.99255 -0.98629 -3.08557 1.10561 3.13825 0.00158 -0.00335 -3.14002 0.00043 -3.14121 -3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000713 0.000113 0.005891 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.487712e-06 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 4 4 4 4 5 6 6 6 7 7 7 9 9 10 8 5 9 8 10 18 5 6 7 11 8 12 13 14 15 16 17 10 19 20 1.2701 1.3385 1.3914 1.4246 1.3849 1.0255 1.5199 1.5525 1.5523 1.105 1.4873 1.1044 1.1052 1.1052 1.1053 1.1044 1.1052 1.3848 1.0915 1.0927 -DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 8 8 10 5 5 5 6 6 7 2 2 4 4 4 4 12 12 13 4 4 4 15 15 16 1 1 3 2 2 10 3 3 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 9 10 18 18 6 7 11 7 11 11 4 8 8 12 13 14 13 14 14 15 16 17 16 17 17 3 5 5 10 19 19 9 20 20 119.914 124.0023 115.0674 120.9303 110.2663 110.3213 107.0225 110.8524 109.1185 109.1674 119.0788 122.8976 118.0236 110.0638 111.4468 110.0484 108.3935 108.7631 108.0529 111.4419 110.0647 110.0565 108.3804 108.0545 108.7705 120.4132 126.6 112.9867 121.7962 116.842 121.3619 118.4032 117.861 123.7358 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 9 9 5 5 10 10 18 18 8 8 18 18 6 6 7 7 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11 2 2 4 4 2 2 19 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 5 5 9 9 8 8 8 8 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 4 8 10 19 1 5 1 5 9 20 9 20 2 8 2 8 2 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 3 1 3 3 20 3 179.9647 0.0374 0.011 -180.0038 -180.0255 0.0647 -0.0443 180.046 -0.0237 -180.0246 -180.0039 -0.0048 -61.7925 118.1384 60.9851 -119.084 179.6408 -0.4283 59.6769 -60.6143 179.5322 -62.789 176.9197 57.0662 176.9531 56.6618 -63.1917 60.7217 -59.5506 -179.4207 -176.8443 62.8834 -56.9866 -56.6155 -176.8878 63.2422 180.025 -0.072 0.0969 -180.0 -0.0185 -180.0176 -180.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,4,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.2,10.1/rA:20O1N2NCC3CCC3C3C3HHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.551919 0.000000 2.320376 2.789962 0.000000 2.815914 2.429151 3.790761 0.000000 2.371606 1.298630 2.431174 1.501847 0.000000 3.872494 2.965587 4.685987 1.520761 2.459354 0.000000 3.883598 2.973112 4.700330 1.520344 2.468577 2.517062 0.000000 1.221186 2.475980 1.377533 2.575317 1.518325 3.600364 3.612907 0.000000 3.967964 1.370151 2.336087 3.676407 2.278481 4.225383 4.235991 2.749388 0.000000 3.539768 2.394271 1.363855 4.221719 2.720351 4.940874 4.954317 2.392516 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2 N 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 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 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 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 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 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 1.13243 0.85926 0.96960 0.83843 1.27288 1.10140 1.03992 0.41022 0.21858 0.36999 1.15968 0.83031 0.88733 0.72786 1.03692 1.09905 0.82088 0.04968 0.08220 0.26309 1.15913 0.83110 0.83796 0.68400 1.00736 1.00947 1.12885 0.11214 0.08651 0.44826 1.17421 0.81409 0.72715 0.56979 0.84893 0.95034 0.86956 0.04867 0.14674 0.00557 1.17447 0.81389 0.77475 0.43666 0.93949 0.87343 0.73420 -0.01455 0.00934 0.23570 1.17422 0.81431 0.72813 0.68105 0.91282 0.92713 0.88325 0.22105 0.22229 0.15429 1.17422 0.81431 0.72812 0.68111 0.91222 0.92705 0.88425 0.21927 0.22173 0.15587 1.17439 0.81403 0.78752 0.18581 0.86149 0.91166 0.77421 0.14735 0.12204 0.16389 1.17423 0.81428 0.76041 0.42101 0.86523 0.97160 0.82555 0.08942 0.17965 0.22863 1.17431 0.81426 0.76840 0.37599 0.98200 0.84348 0.80997 0.14027 0.00525 0.22047 0.51547 0.21369 0.51230 0.25249 0.51531 0.26543 0.51546 0.26291 0.51532 0.26546 0.51230 0.25287 0.51540 0.26310 0.49239 0.17001 0.51864 0.23971 0.51719 0.23417 3.5279 -1.1187 -0.0053 3.7010 -44.1823 -68.1701 -60.6149 0.1253 -0.0035 -0.0013 13.4734 -10.5143 -2.9591 0.1253 -0.0035 -0.0013 57.3992 -17.0829 0.0944 17.0677 10.3544 0.0278 4.5332 4.6963 -0.0129 -0.0106 -1007.7348 -537.8912 -230.9983 9.0818 0.0301 -14.9679 0.0121 -0.0667 0.0354 -247.9543 -248.0305 -124.3457 0.0350 0.0125 0.7004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,4,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.2,10.1/rA:20O1N2NCC3CCC3C3C3HHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.663972 0.000000 2.339764 2.776919 0.000000 2.976137 2.465558 3.826749 0.000000 2.465324 1.338466 2.428205 1.519892 0.000000 4.056168 3.035278 4.753750 1.552457 2.520879 0.000000 4.068121 3.029304 4.759878 1.552251 2.521550 2.556404 0.000000 1.270124 2.483133 1.424557 2.578028 1.487287 3.639503 3.647700 0.000000 4.109550 1.391444 2.379090 3.755248 2.363296 4.324619 4.321210 2.840505 0.000000 3.620799 2.425739 1.384913 4.308480 2.788624 5.056750 5.058372 2.480711 1.384774 0.000000 2.441792 3.343058 3.963394 1.104999 2.124716 2.180563 2.181017 2.555060 4.487978 4.756241 0.000000 4.772290 2.757929 4.985171 2.192332 2.767025 1.104430 2.823806 4.096657 4.006397 4.981387 3.096522 0.000000 3.900124 3.387746 4.624999 2.210532 2.795934 1.105249 3.526795 3.585069 4.478636 5.019542 2.518564 1.792118 0.000000 4.751621 4.049055 5.748835 2.192674 3.480206 1.105153 2.777422 4.534521 5.381369 6.122969 2.539503 1.796200 1.788853 0.000000 3.921425 3.379542 4.636480 2.210291 2.797583 3.526771 1.105252 3.599747 4.474080 5.023306 2.518775 3.847904 4.387655 3.786971 0.000000 4.782014 2.750251 4.990068 2.192128 2.766870 2.824531 1.104386 4.103249 4.001520 4.981894 3.096768 2.642857 3.848148 3.153350 1.791937 0.000000 4.762496 4.044271 5.754184 2.192614 3.480746 2.776869 1.105175 4.541492 5.378392 6.124331 2.540519 3.151287 3.786949 2.539172 1.788890 1.796264 0.000000 2.507546 3.802032 1.025480 4.641700 3.351719 5.592249 5.600529 2.078185 3.317979 2.104649 4.589984 5.916670 5.365168 6.547579 5.380532 5.923597 6.555064 0.000000 5.200855 2.121122 3.382927 4.586675 3.326557 4.980205 4.973837 3.931457 1.091539 2.163883 5.427735 4.445276 5.184139 6.008853 5.174831 4.436906 6.003164 4.247515 0.000000 4.467113 3.434841 2.127546 5.400930 3.881038 6.113997 6.115765 3.443516 2.189144 1.092718 5.821615 5.990120 6.021165 7.191379 6.025245 5.990743 7.192904 2.424204 2.559819 0.000000 2.0749041 1.0734490 0.8380930 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= 119 119 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3138 LenP2D= 11342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.611254778819 -456.495002985629 0.116251793190 -456.768048179021 -0.273045193392 -456.783111767720 -0.015063588699 -456.850583186849 -0.067471419130 -456.863147095063 -0.012563908214 -456.864037900472 -0.000890805409 -456.864090137911 -0.000052237439 -456.864095394260 -0.000005256349 -456.864103111861 -0.000007717601 -456.864103008740 0.000000103121 -456.864103291822 -0.000000283083 -456.864103338535 -0.000000046713 -456.864103348079 -0.000000009545 -456.864103348576 -0.000000000496 -456.864103348729 -0.000000000153 -456.864103348740 -0.000000000012 -456.864103348735 0.000000000005 -456.864103349 18 4.555159777094e+02 -2.122295888341e+03 6.814661636233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27407218. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38799745e+00 -4.40114941e-01 -2.07066490e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007826922 0.071879533 0.000038940 -0.007500494 -0.023340107 0.000070853 0.014580495 0.010089009 -0.000015420 -0.000136934 0.000026049 -0.000581594 0.002729068 0.034566340 0.000804988 -0.006502527 -0.003903933 -0.010712890 -0.005622341 -0.004283560 0.010493898 -0.027007040 -0.052516419 -0.000081999 -0.006155031 -0.048347200 -0.000049579 0.033518000 0.009905468 -0.000032902 0.005665398 0.006298736 -0.000002897 0.001876281 -0.005760946 0.001520005 0.001673706 0.002668086 -0.006158787 -0.006528024 0.002268681 -0.000457667 0.001583551 0.002658774 0.006312714 0.001797043 -0.005803147 -0.001445511 -0.006488711 0.002299924 0.000276643 0.001266126 0.009836212 0.000013862 0.002517877 -0.005423242 0.000001029 0.006560481 -0.003118258 0.000006315 0.071879533 0.015964877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -456.879417733298 -456.879457765487 -0.000040032189 -456.879455951294 0.000001814193 -456.879458080956 -0.000002129662 -456.879458140696 -0.000000059740 -456.879458163437 -0.000000022741 -456.879458165349 -0.000000001912 -456.879458165449 -0.000000000100 -456.879458165458 -0.000000000009 -456.879458165459 -0.000000000001 -456.879458165 10 4.546919448664e+02 -2.101257310964e+03 6.714725449870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405827. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.742453 -14.075981 -14.017853 -10.013789 -9.976716 -9.957242 -9.946904 -9.902841 -9.877378 -9.877211 -0.962440 -0.901964 -0.856121 -0.732656 -0.693819 -0.627484 -0.606967 -0.604164 -0.542931 -0.506528 -0.480035 -0.434386 -0.422810 -0.412917 -0.386032 -0.379225 -0.359512 -0.357403 -0.333126 -0.320762 -0.305455 -0.302717 -0.285533 -0.284799 -0.240384 -0.206911 -0.199522 -0.097991 -0.046042 0.034196 0.055541 0.090071 0.109050 0.117861 0.126657 0.127799 0.144276 0.156972 0.162356 0.165991 0.183399 0.191897 0.198848 0.201855 0.218031 0.225819 0.231749 0.250152 0.251610 0.267707 0.287723 0.290986 0.303024 0.315207 0.326815 0.335136 0.347896 0.348294 0.364431 0.387986 0.399255 0.407226 0.415644 0.451763 0.461193 0.470519 0.475443 0.487056 0.517732 0.556815 0.563770 0.589470 0.641614 0.666722 0.684412 0.734033 0.760447 0.787361 0.805505 0.814556 0.828991 0.881042 0.889030 0.959035 0.966018 1.028628 1.042625 1.074110 1.092764 1.105865 1.112825 1.116055 1.146238 1.178940 1.236529 1.250700 1.295779 1.403632 1.507769 1.694641 22.334396 22.390736 22.554796 22.602314 22.624771 22.630183 22.687617 31.415859 31.538877 41.555817 29.117698 22.044618 22.045732 15.956645 15.956612 15.954912 15.955803 15.958110 15.957184 15.957268 2.290452 2.163093 2.067210 1.602509 1.635466 1.647575 1.349171 1.730338 1.408549 1.473818 1.514110 1.449767 1.228504 1.208305 1.464011 1.042785 2.193191 1.143806 1.109425 1.382291 1.322750 1.338636 1.423574 1.192313 2.107829 1.783407 2.168509 1.820497 1.830249 1.226499 2.134311 1.584262 1.315113 1.206845 1.118974 1.053154 1.280017 1.423610 1.619234 1.289960 1.310168 1.114478 0.962756 1.177042 1.508682 1.269876 1.570558 1.647486 1.279551 1.648532 1.593263 1.481211 1.620564 1.380122 2.156520 1.316459 1.844495 1.167643 1.802745 1.787217 2.651585 2.654418 2.093972 2.472525 1.794511 1.933213 1.825756 2.314530 3.573652 1.991378 2.646278 2.295052 2.063794 2.209788 2.128829 2.688895 2.589736 2.633533 2.857347 2.595696 2.723668 2.680734 2.829478 3.172667 2.778318 2.731862 2.880689 2.797598 2.630545 2.788276 2.748641 2.578590 2.562380 2.701356 2.525438 3.117131 2.989482 3.253480 3.998223 5.153167 57.402960 57.413617 57.402866 57.395699 57.393008 57.397151 57.379932 80.075077 80.067618 105.843951 4.546919448664D+02 PT420.400S 2017-08-21T11:00:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C H H H H H H H H H H -0.212702 0.042997 -0.304777 -0.155034 0.022617 -0.718537 -0.718151 0.057620 -0.330019 -0.134401 0.270843 0.235208 0.219262 0.221632 0.219217 0.234831 0.221498 0.337599 0.241651 0.248645 0.00000 -9.95724 -9.94690 -9.90284 -9.87738 -9.87721 -0.96244 -0.90196 -0.85612 -0.73266 -0.69382 -0.62748 -0.60697 -0.60416 -0.54293 -0.50653 -0.48004 -0.43439 -0.42281 -0.41292 -0.38603 -0.37923 -0.35951 -0.35740 -0.33313 -0.32076 -0.30545 -0.30272 -0.28553 -0.28480 -0.24038 -0.20691 -0.19952 -0.09799 -0.04604 0.03420 0.05554 0.09007 0.10905 0.11786 0.12666 0.12780 0.14428 0.15697 0.16236 0.16599 0.18340 0.19190 0.19885 0.20186 0.21803 0.22582 0.23175 0.25015 0.25161 0.26771 0.28772 0.29099 0.30302 0.31521 0.32682 0.33514 0.34790 0.34829 0.36443 0.38799 0.39926 0.40723 0.41564 0.45176 0.46119 0.47052 0.47544 0.48706 0.51773 0.55681 0.56377 0.58947 0.64161 0.66672 0.68441 0.73403 0.76045 0.78736 0.80550 0.81456 0.82899 0.88104 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 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 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 1.13253 0.85918 0.97346 0.85975 1.28904 1.03955 1.04539 0.44678 0.22096 0.38565 1.15976 0.83028 0.88814 0.75746 1.03584 1.07391 0.80894 0.07249 0.10202 0.27297 1.15923 0.83107 0.83797 0.71462 0.99640 0.99710 1.10926 0.14075 0.10223 0.44938 1.17429 0.81411 0.72415 0.60407 0.83535 0.93921 0.85673 0.04575 0.14999 0.02030 1.17448 0.81396 0.77285 0.41878 0.93646 0.85696 0.74039 -0.03534 -0.00357 0.23892 1.17427 0.81434 0.72687 0.69343 0.90456 0.92044 0.87364 0.21296 0.22014 0.16035 1.17427 0.81434 0.72681 0.69357 0.90421 0.92022 0.87439 0.21232 0.21957 0.16149 1.17452 0.81401 0.78748 0.23634 0.83601 0.89534 0.76555 0.14548 0.09739 0.17915 1.17433 0.81435 0.76170 0.45378 0.84570 0.95738 0.81337 0.08070 0.17008 0.23931 1.17442 0.81431 0.77127 0.41122 0.96843 0.83065 0.78684 0.12999 0.00487 0.22400 0.51217 0.22873 0.50847 0.25798 0.51118 0.26971 0.51115 0.27218 0.51119 0.26995 0.50843 0.25768 0.51115 0.27241 0.48698 0.17121 0.51372 0.24282 0.51137 0.24146 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C H H H H H H H H H H -0.252288 -0.001809 -0.338016 -0.163947 0.086120 -0.700996 -0.701185 0.068728 -0.310689 -0.116000 0.259108 0.233554 0.219113 0.216676 0.218866 0.233886 0.216442 0.341806 0.243458 0.247171 0.00000 1.33810832e+00 -6.42185389e-01 1.01548886e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4011 -1.6323 0.0026 3.7725 -43.8764 -68.7499 -61.0159 -0.8542 0.0233 0.0171 14.0044 -10.8692 -3.1352 -0.8542 0.0233 0.0171 56.2400 -23.3619 0.1129 16.3089 7.9793 0.0480 3.0861 4.5139 0.0973 -0.0339 -1037.9511 -570.2279 -235.2274 5.9760 -0.4865 -21.4344 0.8628 -0.8667 0.7742 -259.8677 -256.4808 -130.5179 0.1908 -0.1443 0.1901 0 -456.8794582 4.459E-9 2.363E-4 10.4119026,-8.0809723,-2.3309303,-0.635041,0.0173489,0.0127148 C01 [X(C7H10N2O1)] 1.3381083 -0.6421854 0.0010155 @ 0.000083327 -0.000717834 -0.000076337 0.000609099 -0.000233640 0.000025925 0.000465133 -0.000424804 -0.000046753 -0.000068045 -0.000015498 0.000036043 -0.000264794 0.000052325 -0.000102347 0.000132512 0.000088569 0.000112368 0.000122225 0.000093861 -0.000123415 -0.000228233 0.000973530 0.000195442 -0.000678327 -0.000098475 -0.000001842 -0.000066671 0.000499317 -0.000020426 -0.000055752 -0.000028738 0.000001572 -0.000047279 -0.000000804 -0.000024781 -0.000002213 0.000017234 -0.000009029 -0.000037156 -0.000027226 -0.000041171 -0.000000038 0.000017767 0.000006597 -0.000043940 -0.000000342 0.000025608 -0.000030486 -0.000028618 0.000036780 -0.000028278 0.000009264 0.000003808 0.000156464 -0.000019546 -0.000001634 -0.000017552 -0.000156342 0.000003593 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,4,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.2,10.1/rA:20O1N2NCC3CCC3C3C3HHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000117602 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:6,7,9,10,4,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.2,10.1/rA:20O1N2NCC3CCC3C3C3HHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5144.inp" -scrdir="/scratch/" chk=000117602-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 000117602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000956 0.000235 0.029996 0.010901 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.990458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 518.2133590980 120 280 120 37 37 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,4,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.2,10.1/rA:20O1N2NCC3CCC3C3C3HHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.663972 0.000000 2.339765 2.776918 0.000000 2.976137 2.465558 3.826749 0.000000 2.465324 1.338466 2.428204 1.519892 0.000000 4.056168 3.035279 4.753751 1.552457 2.520880 0.000000 4.068121 3.029304 4.759878 1.552251 2.521551 2.556404 0.000000 1.270124 2.483133 1.424557 2.578028 1.487286 3.639503 3.647700 0.000000 4.109550 1.391443 2.379089 3.755248 2.363295 4.324619 4.321210 2.840505 0.000000 3.620799 2.425739 1.384912 4.308479 2.788623 5.056751 5.058372 2.480711 1.384774 0.000000 2.441792 3.343058 3.963393 1.104999 2.124716 2.180564 2.181017 2.555059 4.487978 4.756241 0.000000 4.772290 2.757930 4.985171 2.192333 2.767025 1.104431 2.823807 4.096658 4.006397 4.981387 3.096523 0.000000 3.900124 3.387747 4.624999 2.210532 2.795934 1.105249 3.526795 3.585069 4.478636 5.019542 2.518563 1.792118 0.000000 4.751621 4.049056 5.748835 2.192675 3.480206 1.105153 2.777422 4.534521 5.381369 6.122969 2.539504 1.796200 1.788853 0.000000 3.921426 3.379542 4.636480 2.210291 2.797583 3.526770 1.105251 3.599747 4.474080 5.023306 2.518775 3.847904 4.387655 3.786971 0.000000 4.782014 2.750250 4.990068 2.192129 2.766870 2.824531 1.104386 4.103249 4.001519 4.981894 3.096769 2.642858 3.848148 3.153351 1.791936 0.000000 4.762496 4.044272 5.754184 2.192615 3.480747 2.776869 1.105175 4.541492 5.378392 6.124331 2.540520 3.151288 3.786950 2.539173 1.788890 1.796264 0.000000 2.507546 3.802032 1.025480 4.641700 3.351719 5.592249 5.600528 2.078185 3.317979 2.104649 4.589984 5.916670 5.365168 6.547579 5.380533 5.923596 6.555064 0.000000 5.200856 2.121121 3.382927 4.586675 3.326557 4.980206 4.973837 3.931457 1.091539 2.163882 5.427735 4.445277 5.184140 6.008854 5.174832 4.436906 6.003164 4.247515 0.000000 4.467113 3.434840 2.127545 5.400929 3.881038 6.113998 6.115765 3.443517 2.189144 1.092718 5.821615 5.990121 6.021165 7.191379 6.025245 5.990742 7.192904 2.424204 2.559819 0.000000 C7H10N2O 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 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,4,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.2,10.1/rA:20O1N2NCC3CCC3C3C3HHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.0749038 1.0734490 0.8380930 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= 3240 NPrTT= 16530 LenC2= 3138 LenP2D= 11342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.638863984939 -456.593723122667 0.045140862272 -456.542076700126 0.051646422541 -456.546306048057 -0.004229347931 -456.859686927800 -0.313380879743 -456.868630998980 -0.008944071179 -456.877803444264 -0.009172445284 -456.879301514240 -0.001498069977 -456.879443464361 -0.000141950121 -456.879469534060 -0.000026069699 -456.879473576435 -0.000004042375 -456.879469985074 0.000003591360 -456.879467541502 0.000002443572 -456.879470340421 -0.000002798919 -456.879470366224 -0.000000025803 -456.879470394108 -0.000000027884 -456.879470398178 -0.000000004070 -456.879470398452 -0.000000000274 -456.879470398458 -0.000000000006 -456.879470398463 -0.000000000005 -456.879470398 20 4.546918678264e+02 -2.101257202114e+03 6.714725047914e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27406027. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27402839. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.87D-15 1.59D-09 XBig12= 2.67D+02 1.31D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 1.19D+02 2.12D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 3.85D-01 7.52D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 2.00D-04 1.89D-03. 35 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 1.93D-08 2.01D-05. 6 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.48D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 3.68D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 283 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.974 8.321 99.506 -0.034 -0.080 57.856 216.722 35.338 238.692 -0.156 -0.444 84.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT549.700S 2017-08-21T11:02:52.000+02:00 -18.74245 -14.07598 -14.01786 -10.01379 -9.97672 -9.95725 -9.94691 -9.90284 -9.87738 -9.87721 -0.96244 -0.90197 -0.85612 -0.73266 -0.69382 -0.62748 -0.60697 -0.60416 -0.54293 -0.50653 -0.48004 -0.43439 -0.42281 -0.41292 -0.38603 -0.37922 -0.35951 -0.35740 -0.33313 -0.32076 -0.30545 -0.30272 -0.28553 -0.28480 -0.24038 -0.20691 -0.19952 -0.09799 -0.04604 0.03419 0.05554 0.09007 0.10905 0.11786 0.12666 0.12780 0.14428 0.15697 0.16236 0.16599 0.18340 0.19190 0.19885 0.20186 0.21803 0.22582 0.23175 0.25015 0.25160 0.26770 0.28772 0.29099 0.30301 0.31521 0.32682 0.33514 0.34790 0.34829 0.36442 0.38799 0.39925 0.40722 0.41564 0.45176 0.46119 0.47051 0.47543 0.48705 0.51773 0.55682 0.56377 0.58947 0.64160 0.66672 0.68440 0.73404 0.76044 0.78736 0.80550 0.81455 0.82898 0.88104 0.88903 0.95903 0.96602 1.02862 1.04262 1.07411 1.09276 1.10586 1.11282 1.11605 1.14624 1.17894 1.23653 1.25070 1.29578 1.40363 1.50777 1.69464 22.33439 22.39073 22.55479 22.60231 22.62477 22.63018 22.68762 31.41586 31.53887 41.55582 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 O N N C C C C C C C H H H H H H H H H H -0.252290 -0.001801 -0.338042 -0.163981 0.086054 -0.700956 -0.701146 0.068772 -0.310686 -0.115994 0.259114 0.233548 0.219111 0.216671 0.218864 0.233880 0.216437 0.341810 0.243460 0.247175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.252290 -0.001801 0.003768 0.095134 0.086054 -0.031626 -0.031965 0.068772 -0.067226 0.131181 0.00000 -1.32179822e+00 -6.75162555e-01 4.30147133e-03 1.16973907e+02 8.32125363e+00 9.95056161e+01 -3.42689670e-02 -7.98814332e-02 5.78563822e+01 -17.9304 -0.0007 -0.0004 -0.0004 12.2718 16.6008 17.0248 96.8276 179.5004 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 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 -17.5918 96.8260 179.4999 185.1711 219.5329 256.3394 272.5772 327.2138 400.5716 471.7548 511.7897 541.4281 564.1221 571.4774 701.0412 753.7085 798.0354 800.1637 844.4952 899.0854 908.7712 925.4615 958.5180 1013.4829 1054.3587 1093.1060 1104.6472 1155.3691 1193.9333 1224.4427 1244.4937 1321.1389 1354.5401 1367.5010 1373.9510 1391.7160 1430.9560 1463.2117 1471.6802 1476.2724 1486.8882 1500.0100 1578.0536 1615.0515 2979.2894 2981.2743 3030.7588 3075.6714 3080.0460 3086.0878 3094.1852 3165.0722 3193.4135 3508.6115 3.2802 4.2116 3.4124 2.9793 1.0584 1.2729 2.3912 3.9495 2.9953 4.2642 5.7415 5.7340 4.7512 3.6473 3.6693 1.3907 5.2792 1.3069 4.7030 3.2881 1.3381 1.1647 1.4674 2.6831 2.9543 1.6245 2.7828 2.0454 1.9132 2.9243 1.6480 1.2784 1.5627 1.1876 1.5670 1.3407 2.3185 1.0459 1.0484 1.0504 1.5924 2.2192 3.9511 6.4631 1.0341 1.0346 1.0852 1.1006 1.0996 1.1012 1.0997 1.0886 1.1011 1.0780 0.0006 0.0233 0.0648 0.0602 0.0301 0.0493 0.1047 0.2491 0.2832 0.5591 0.8861 0.9903 0.8908 0.7018 1.0625 0.4655 1.9809 0.4930 1.9761 1.5660 0.6511 0.5877 0.7943 1.6238 1.9350 1.1436 2.0007 1.6087 1.6068 2.5832 1.5038 1.3147 1.6893 1.3085 1.7428 1.5300 2.7971 1.3194 1.3378 1.3488 2.0742 2.9420 5.7971 9.9326 5.4079 5.4177 5.8731 6.1343 6.1461 6.1791 6.2034 6.4249 6.6161 7.8188 0.2204 11.7724 0.6063 5.9526 0.0050 1.9531 1.4429 5.6079 4.3284 1.4672 3.0612 6.2013 2.7186 0.0348 1.1182 117.1086 40.9295 7.2670 7.6433 10.0915 1.8573 5.9112 0.0811 0.9232 51.8961 16.0481 0.4317 1.0865 6.5351 31.7837 1.7848 0.0096 13.1712 14.3285 1.9953 14.6747 2.8932 7.5484 1.0535 17.8065 6.0316 17.8055 74.3764 294.9929 38.7776 30.2446 1.3318 21.4452 54.6580 3.7525 44.4726 0.0602 22.7283 50.9525 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 -0.08 -0.06 0.23 0.03 0.06 -0.23 0.04 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 -0.28 -0.03 0.24 0.21 -0.13 0.37 -0.07 -0.07 0.26 0.06 0.13 -0.37 -0.06 0.03 -0.23 0.21 0.07 -0.26 0.06 0.00 0.00 0.17 0.00 0.00 -0.15 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