Gaussian 09 GINC-KIMIK2066 CBGUSER 000066031 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:10,4,5,7,8,9,11,3,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20ON1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1;s2s9;s4;s5;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-568.inp" -scrdir="/scratch/" chk=000066031.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 6 10 11 4 5 9 7 12 8 13 7 8 14 15 11 16 17 18 19 20 1.3611 1.4268 1.1605 1.3948 1.3949 1.4911 1.3949 1.0868 1.395 1.0869 1.3949 1.395 1.0866 1.0846 1.4708 1.0968 1.0969 1.0953 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 7 3 3 8 1 1 7 4 4 6 5 5 6 3 3 3 11 11 16 1 1 1 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 9 9 7 12 12 8 13 13 7 8 8 6 14 14 6 15 15 11 16 17 16 17 17 18 19 20 19 20 20 117.0778 120.0094 119.994 119.9966 119.9947 120.7545 119.2508 119.9995 120.685 119.3155 119.9831 120.0173 119.9996 120.0059 119.6708 120.3233 119.991 116.1775 123.8315 110.6263 110.1871 110.1893 110.0141 110.0117 105.7017 111.552 111.5544 107.1714 112.272 106.9652 106.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 2 2 11 11 9 9 19 19 -1 -2 180.0067 estimate D2E/DX2|estimate D2E/DX2 179.9376 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 10 10 6 6 6 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 12 12 3 3 13 13 1 1 8 8 1 1 7 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 7 8 18 19 20 7 12 7 12 8 13 8 13 11 16 17 11 16 17 6 14 6 14 6 15 6 15 4 14 4 14 5 15 5 15 179.997 -0.0122 63.2302 -63.2215 180.0 0.0031 -179.9285 -179.9872 0.0812 0.0013 179.9351 179.9916 -0.0746 -90.0123 148.116 31.8578 89.9974 -31.8743 -148.1325 -0.0045 -179.9802 179.9281 -0.0476 -0.0043 179.9861 -179.9391 0.0514 179.9923 -0.0321 0.0015 179.9771 -179.9879 0.0225 0.0029 -179.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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= 3570 NPrTT= 18403 LenC2= 3367 LenP2D= 12073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.59D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00864 0.01332 0.01642 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02165 0.02200 0.05880 0.07558 0.07928 0.08341 0.10030 0.10702 0.13525 0.15773 0.16000 0.16000 0.16000 0.16012 0.16056 0.16285 0.16307 0.21736 0.22198 0.23019 0.23407 0.24347 0.25004 0.29410 0.33582 0.33967 0.34042 0.34092 0.34209 0.34245 0.35109 0.35179 0.35232 0.35472 0.35754 0.37655 0.42218 0.43542 0.46119 0.46161 0.46740 0.48067 0.53959 1.18476 RFO step: Lambda=-1.13166949D-06. 1 2 3 0.00192695 0.00000247 0.00000000 0.00000203 0.00000015 0.00000015 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 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 2.64847 2.76842 2.25579 2.68197 2.66992 2.89340 2.65685 2.07223 2.67078 2.07276 2.68020 2.67873 2.06741 2.06716 2.79596 2.09057 2.09065 2.09318 2.09297 2.07792 2.05337 2.06992 2.10516 2.10804 2.11093 2.09133 2.08092 2.11701 2.08898 2.07719 2.01198 2.17683 2.09437 2.09160 2.12087 2.07071 2.08253 2.08612 2.11453 1.97220 1.92995 1.92953 1.88274 1.88315 1.86205 1.94346 1.94302 1.83447 1.91233 1.91441 1.91473 3.13458 3.14062 3.13244 -0.01091 1.07490 -1.06476 -3.13660 0.00253 -3.13569 3.13154 -0.00668 -0.00214 3.13538 -3.13113 0.00639 -1.55753 2.61328 0.55507 1.57120 -0.54117 -2.59938 -0.00196 3.13980 3.13627 -0.00515 0.00118 -3.14043 -3.13636 0.00521 3.14088 -0.00088 0.00096 -3.14080 -3.14032 0.00129 -0.00056 3.14105 -0.00009 0.00015 -0.00061 -0.00003 -0.00007 -0.00017 -0.00009 -0.00003 0.00000 -0.00003 -0.00006 -0.00022 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00010 -0.00010 0.00002 -0.00025 0.00004 -0.00004 0.00000 -0.00005 0.00002 0.00003 -0.00004 0.00004 0.00000 0.00009 -0.00017 0.00007 -0.00001 -0.00001 0.00002 -0.00002 -0.00009 0.00010 -0.00007 0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00007 -0.00007 -0.00001 0.00014 0.00000 0.00000 -0.00009 0.00015 -0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00015 -0.00009 -0.00021 -0.00029 -0.00045 -0.00027 -0.00004 -0.00031 -0.00004 -0.00009 -0.00026 -0.00010 -0.00012 -0.00004 -0.00004 -0.00004 -0.00006 -0.00005 -0.00014 -0.00036 0.00022 -0.00007 -0.00015 -0.00014 0.00004 0.00010 -0.00007 0.00004 0.00004 0.00013 -0.00027 0.00014 -0.00007 0.00012 -0.00004 -0.00007 0.00024 -0.00017 -0.00004 -0.00020 -0.00024 0.00007 0.00013 0.00031 -0.00009 -0.00010 0.00035 -0.00032 0.00009 0.00011 -0.00047 0.00157 0.00008 0.00005 -0.00030 0.00025 -0.00003 0.00009 0.00007 -0.00008 -0.00010 -0.00010 -0.00009 0.00007 0.00008 -0.00018 -0.00010 -0.00021 -0.00036 -0.00028 -0.00039 -0.00005 -0.00006 -0.00003 -0.00004 0.00007 0.00004 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00001 0.00012 0.00053 -0.00048 0.00015 0.00007 -0.00011 0.00005 -0.00007 0.00033 -0.00008 -0.00005 -0.00024 0.00004 0.00005 -0.00003 -0.00006 -0.00004 -0.00027 -0.00028 0.00014 -0.00040 0.00000 -0.00014 0.00014 -0.00006 -0.00008 0.00014 -0.00005 0.00008 -0.00003 0.00003 -0.00013 0.00010 0.00004 -0.00004 0.00000 -0.00003 -0.00078 0.00081 -0.00031 0.00033 0.00043 0.00007 0.00003 -0.00058 -0.00035 -0.00033 -0.00064 0.00143 -0.00009 -0.00011 -0.00060 0.00081 -0.00100 -0.00096 0.00158 0.00022 0.00091 -0.00020 -0.00004 -0.00009 0.00007 0.00023 0.00011 0.00012 0.00000 0.00284 0.00274 0.00299 0.00296 0.00285 0.00310 0.00007 0.00020 -0.00009 0.00004 -0.00012 -0.00011 0.00000 0.00001 0.00008 -0.00004 0.00005 -0.00008 -0.00006 -0.00007 -0.00002 -0.00003 0.00010 0.00069 -0.00057 -0.00006 -0.00023 -0.00056 -0.00022 -0.00011 0.00002 -0.00012 -0.00014 -0.00050 -0.00006 -0.00007 -0.00007 -0.00010 -0.00008 -0.00033 -0.00033 -0.00001 -0.00076 0.00022 -0.00022 0.00000 -0.00020 -0.00004 0.00024 -0.00013 0.00012 0.00001 0.00016 -0.00040 0.00024 -0.00003 0.00008 -0.00005 -0.00010 -0.00054 0.00064 -0.00035 0.00013 0.00019 0.00014 0.00017 -0.00027 -0.00044 -0.00043 -0.00029 0.00111 -0.00001 0.00000 -0.00107 0.00238 -0.00092 -0.00091 0.00128 0.00047 0.00087 -0.00011 0.00003 -0.00017 -0.00003 0.00013 0.00002 0.00019 0.00008 0.00266 0.00263 0.00277 0.00260 0.00257 0.00271 0.00002 0.00013 -0.00012 0.00000 -0.00005 -0.00007 0.00005 0.00003 0.00007 -0.00004 0.00006 -0.00005 -0.00006 -0.00004 -0.00004 -0.00002 2.64857 2.76911 2.25522 2.68191 2.66969 2.89284 2.65663 2.07212 2.67080 2.07264 2.68005 2.67823 2.06735 2.06709 2.79589 2.09047 2.09057 2.09285 2.09264 2.07792 2.05261 2.07014 2.10494 2.10803 2.11073 2.09129 2.08115 2.11689 2.08909 2.07720 2.01214 2.17644 2.09461 2.09156 2.12096 2.07067 2.08244 2.08558 2.11517 1.97185 1.93008 1.92972 1.88288 1.88332 1.86177 1.94302 1.94259 1.83418 1.91344 1.91440 1.91473 3.13351 3.14299 3.13152 -0.01182 1.07618 -1.06429 -3.13573 0.00242 -3.13566 3.13137 -0.00671 -0.00201 3.13540 -3.13094 0.00648 -1.55487 2.61592 0.55784 1.57380 -0.53860 -2.59667 -0.00195 3.13993 3.13615 -0.00515 0.00113 -3.14050 -3.13631 0.00525 3.14095 -0.00092 0.00102 -3.14085 -3.14038 0.00125 -0.00061 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000613 0.000092 0.009489 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253902e-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 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 6 10 11 4 5 9 7 12 8 13 7 8 14 15 11 16 17 18 19 20 1.4015 1.465 1.1937 1.4192 1.4129 1.5311 1.4059 1.0966 1.4133 1.0969 1.4183 1.4175 1.094 1.0939 1.4796 1.1063 1.1063 1.1077 1.1076 1.0996 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 6 4 4 5 3 3 7 3 3 8 1 1 7 4 4 6 5 5 6 3 3 3 11 11 16 1 1 1 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 9 9 7 12 12 8 13 13 7 8 8 6 14 14 6 15 15 11 16 17 16 17 17 18 19 20 19 20 20 117.6493 118.5978 120.6167 120.7815 120.9474 119.8245 119.2279 121.2959 119.6897 119.014 115.2778 124.7233 119.9987 119.8397 121.5171 118.6432 119.3204 119.526 121.1536 112.9988 110.5779 110.5539 107.8731 107.8966 106.6875 111.3519 111.3268 105.1075 109.5682 109.6876 109.7062 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A32 2 11 9 19 -1 179.5983 -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 10 10 6 6 6 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 12 12 3 3 13 13 1 1 8 8 1 1 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 7 8 18 19 20 7 12 7 12 8 13 8 13 11 16 17 11 16 17 6 14 6 14 6 15 6 15 4 14 4 14 5 15 5 179.4755 -0.6254 61.5872 -61.0064 -179.7142 0.145 -179.6615 179.4239 -0.3826 -0.1226 179.6439 -179.4003 0.3662 -89.2398 149.7301 31.8032 90.0233 -31.0068 -148.9337 -0.1126 179.8971 179.6951 -0.2952 0.0677 -179.9332 -179.7004 0.2988 179.9592 -0.0503 0.0548 -179.9546 -179.927 0.0739 -0.0323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:10,4,5,7,8,9,11,3,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20ON1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1;s2s9;s4;s5;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.015885 0.000000 4.150788 3.451450 0.000000 3.658493 4.151438 1.394796 0.000000 3.658813 4.150731 1.394907 2.416068 0.000000 1.361061 5.761148 2.789727 2.416094 2.416083 0.000000 2.386617 5.279518 2.415841 1.394851 2.789761 1.394932 0.000000 2.387097 5.279060 2.416097 2.789977 1.394968 1.395011 2.416156 0.000000 5.641855 2.631291 1.491067 2.499619 2.499747 4.280794 3.781344 3.781597 0.000000 1.426765 7.732588 4.965786 4.793405 4.103849 2.378248 3.670814 2.709116 6.418634 0.000000 6.312106 1.160465 2.435518 3.268001 3.267984 4.992572 4.491823 4.491937 1.470827 7.062865 0.000000 4.530317 4.170584 2.162646 1.086839 3.405993 3.395897 2.146706 3.876748 2.719547 5.763252 3.357716 0.000000 4.531541 4.168312 2.162046 3.405553 1.086877 3.396414 3.876583 2.147537 2.718513 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-1.38008 0.18427 0.02558 -0.08282 -0.32337 -0.11605 -0.56867 -0.11978 -0.07269 -0.10876 -0.14212 -1.71946 -0.01897 -0.45035 -0.41331 -0.20915 0.50424 -0.16133 -0.01628 -1.21430 -0.40385 1.83144 -0.98384 -0.89688 0.28357 -1.60237 -0.58904 -0.35912 0.98423 -0.11503 -0.50182 -0.04770 -0.06035 -0.10717 0.01994 -0.00565 0.00952 -0.02805 -0.04726 0.06291 0.00876 -0.02037 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13221 0.85947 0.93957 0.87987 1.03373 1.14300 1.29718 0.19574 0.29573 0.45847 1.16036 0.82967 0.94864 0.72233 0.90551 0.83871 0.99969 0.19772 0.20796 0.17968 1.17430 0.81404 0.75353 0.34619 0.87869 0.92583 0.82090 -0.13667 -0.22784 0.16451 1.17436 0.81405 0.75364 0.52898 0.92195 0.93037 0.77937 0.10266 0.13694 0.22375 1.17436 0.81399 0.75135 0.54956 0.92093 0.92944 0.78126 0.10537 0.14787 0.23969 1.17439 0.81401 0.77953 0.26129 0.78302 0.96716 0.81991 -0.02529 -0.09256 0.17208 1.17430 0.81410 0.74990 0.52338 0.91866 0.92698 0.80418 0.06045 0.14315 0.23515 1.17426 0.81409 0.74844 0.50762 0.92879 0.92346 0.81236 0.07157 0.12479 0.26200 1.17415 0.81418 0.72548 0.70222 0.89179 0.96595 0.87854 0.08699 0.23184 0.13657 1.17427 0.81430 0.74874 0.68008 0.90516 0.78904 0.97424 0.19398 0.10005 0.18585 1.17463 0.81382 0.78423 0.31041 0.83740 0.79575 0.89858 0.17647 0.21153 0.14074 0.51959 0.23581 0.52048 0.23960 0.51492 0.22994 0.51973 0.22708 0.50869 0.23541 0.50854 0.23561 0.51656 0.26010 0.51637 0.25763 0.51615 0.23110 3.3128 -0.7720 -3.1457 4.6332 -70.2572 -57.7198 -68.2702 -10.2078 11.8960 1.9573 -4.8414 7.6959 -2.8544 -10.2078 11.8960 1.9573 89.7091 9.0654 -2.0503 -0.8648 -9.4419 -40.1353 3.4462 0.8073 -0.5551 -6.3632 -2440.6776 -342.0611 -224.0624 -118.8022 154.5546 21.1844 7.0519 9.7162 -0.8753 -432.4576 -462.2539 -99.5720 9.0711 5.7989 -0.5276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,4,5,7,8,9,11,3,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20ON1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1;s2s9;s4;s5;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.226322 0.000000 4.239710 3.559084 0.000000 3.682777 4.280459 1.419236 0.000000 3.760368 4.286258 1.412859 2.435157 0.000000 1.401508 5.933298 2.841530 2.443898 2.443139 0.000000 2.381884 5.432567 2.458283 1.405947 2.818736 1.418298 0.000000 2.497371 5.444358 2.463362 2.826608 1.413315 1.417521 2.455876 0.000000 5.770314 2.673254 1.531121 2.563585 2.560208 4.372605 3.860830 3.867067 0.000000 1.464987 8.045283 5.147547 4.895133 4.304055 2.452756 3.725190 2.891861 6.650657 0.000000 6.484537 1.193714 2.510704 3.364938 3.369165 5.127423 4.609658 4.620637 1.479556 7.339263 0.000000 4.545771 4.274255 2.182830 1.096577 3.431964 3.433811 2.164433 3.923153 2.768753 5.854215 3.431363 0.000000 4.657741 4.284750 2.175869 3.432348 1.096856 3.432980 3.915567 2.168946 2.763604 4.957180 3.439007 4.343418 0.000000 2.559677 6.187551 3.457368 2.186714 3.912567 2.167036 1.094026 3.437520 4.748799 4.021732 5.433182 2.513416 5.009344 0.000000 2.790106 6.178933 3.446467 3.920385 2.172068 2.193251 3.454652 1.093895 4.731683 2.590714 5.422484 5.016950 2.484425 4.348479 0.000000 6.266231 3.191942 2.181492 3.425447 2.715973 4.876291 4.603072 4.106820 1.106283 6.973712 2.101822 3.755905 2.517551 5.562969 4.797208 0.000000 6.231067 3.194131 2.181217 2.719614 3.418162 4.874814 4.101386 4.606223 1.106323 7.251002 2.102155 2.526597 3.746183 4.822544 5.546183 1.775023 0.000000 2.134186 8.295171 5.204349 5.131809 4.232214 2.780353 4.100397 2.879417 6.651369 1.107664 7.491770 6.132697 4.752449 4.525529 2.382382 6.815370 7.249007 0.000000 2.133791 7.726943 5.198219 5.122914 4.229401 2.775820 4.092097 2.879132 6.641042 1.107554 7.143691 6.121050 4.749968 4.516376 2.389353 6.944650 7.370417 1.809799 0.000000 2.048164 9.004023 6.125251 5.715102 5.369260 3.327670 4.429667 3.963588 7.646243 1.099589 8.323144 6.593808 6.053156 4.484850 3.684574 8.017559 8.188741 1.804624 1.804740 0.000000 3.0922275 0.5105959 0.4841362 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= 125 125 125 125 126 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 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= 3570 NPrTT= 18403 LenC2= 3352 LenP2D= 11971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.76D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.493237497842 -477.524044288794 -0.030806790952 -477.587629093874 -0.063584805080 -477.392332455887 0.195296637987 -477.638597672098 -0.246265216212 -477.652390358409 -0.013792686310 -477.652840175427 -0.000449817019 -477.652874940585 -0.000034765158 -477.652876737470 -0.000001796884 -477.652816605292 0.000060132178 -477.652816454317 0.000000150975 -477.652816720316 -0.000000265999 -477.652816748699 -0.000000028383 -477.652816764849 -0.000000016151 -477.652816766069 -0.000000001220 -477.652816766088 -0.000000000019 -477.652816766100 -0.000000000012 -477.652816766 17 4.759625510269e+02 -2.196218573161e+03 7.006577602361e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30337461e+00 -3.03746275e-01 -1.23761408e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019948152 0.026392427 0.010216916 -0.039686251 -0.015266641 0.059799371 -0.002806128 -0.002305268 -0.005057121 0.005558104 0.005956961 0.002697435 0.001104439 -0.001801568 -0.000148763 -0.004516430 -0.012222100 -0.003359300 0.001591185 0.017357159 0.004359668 -0.011317215 -0.018326415 -0.006459561 -0.012353375 -0.000395322 -0.002176144 0.019548861 -0.005584617 0.003447659 0.031583271 0.014538851 -0.059903800 -0.003846872 0.004635908 0.000158255 -0.003602574 -0.004906966 -0.001845584 0.004894271 0.003311439 0.001770677 0.006576069 -0.001860906 0.001075037 -0.003953787 -0.005548087 -0.001870838 -0.004923938 0.005074565 0.000105055 -0.002772411 -0.006260667 -0.006131415 -0.004501843 -0.007864831 0.001387992 0.003476474 0.005076080 0.001934459 0.059903800 0.015034495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -477.663673980226 -477.664435927850 -0.000761947625 -477.664383228511 0.000052699340 -477.664463859607 -0.000080631096 -477.664465531252 -0.000001671645 -477.664419773425 0.000045757826 -477.664418645621 0.000001127805 -477.664419953905 -0.000001308284 -477.664419964774 -0.000000010869 -477.664419968999 -0.000000004225 -477.664419971957 -0.000000002957 -477.664419971973 -0.000000000017 -477.664419971971 0.000000000002 -477.664419972 13 4.752074536421e+02 -2.173203698983e+03 6.896467009897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800928 -14.011998 -9.974771 -9.958131 -9.953578 -9.948369 -9.929737 -9.920731 -9.918989 -9.917884 -9.913259 -0.976856 -0.835092 -0.792070 -0.732184 -0.691893 -0.674472 -0.630714 -0.566306 -0.540361 -0.491838 -0.466875 -0.450842 -0.438516 -0.420130 -0.409968 -0.403077 -0.388699 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94567 0.90106 1.00210 1.13272 1.29433 0.20515 0.32370 0.46826 1.16044 0.82962 0.95417 0.74681 0.90136 0.83348 0.97323 0.20778 0.22129 0.18851 1.17437 0.81410 0.75154 0.38694 0.86041 0.91328 0.81512 -0.12755 -0.21929 0.17127 1.17440 0.81408 0.75353 0.54418 0.91528 0.92189 0.77241 0.09452 0.13361 0.22569 1.17440 0.81404 0.75157 0.56225 0.90897 0.92293 0.77730 0.08733 0.13260 0.24375 1.17448 0.81404 0.77764 0.31863 0.76484 0.95357 0.80657 -0.03110 -0.08306 0.17946 1.17435 0.81411 0.75084 0.54203 0.91241 0.91758 0.79599 0.06341 0.13801 0.23611 1.17432 0.81415 0.74714 0.52267 0.91508 0.91256 0.80916 0.06780 0.12239 0.25973 1.17420 0.81421 0.72401 0.71580 0.87547 0.96023 0.87183 0.08879 0.23373 0.13793 1.17435 0.81432 0.74836 0.68807 0.87302 0.79604 0.96612 0.17441 0.11322 0.19026 1.17469 0.81386 0.78891 0.32512 0.83104 0.78115 0.88235 0.17236 0.21791 0.13597 0.51534 0.24764 0.51554 0.25163 0.51103 0.23530 0.51524 0.24174 0.50442 0.24090 0.50427 0.24073 0.51159 0.26728 0.51137 0.26486 0.51279 0.23941 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 C C C C C C C C C H H H H H H H H H -0.264676 -0.016687 0.459807 -0.349590 -0.375135 0.324914 -0.344848 -0.344982 -0.596204 -0.538174 -0.123356 0.237023 0.232831 0.253678 0.243016 0.254677 0.255008 0.221127 0.223769 0.247801 0.00000 1.39206671e+00 -3.21777502e-01 -1.20941296e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5383 -0.8179 -3.0740 4.7579 -70.2046 -57.8967 -68.6972 -10.0605 12.5696 1.9481 -4.6051 7.7028 -3.0977 -10.0605 12.5696 1.9481 110.2103 9.4109 -0.0991 0.4143 -9.3573 -41.0766 4.5121 0.8825 -0.2488 -5.7404 -2615.4654 -341.9397 -229.0693 -113.5321 178.2955 25.6913 4.9450 5.8537 -3.6548 -457.2897 -491.0781 -99.9184 8.6111 4.7856 2.4880 0 -477.66442 6.947E-9 1.47E-4 -3.4238042,5.7268504,-2.3030461,-7.4797028,9.3452097,1.4483482 C01 [X(C9H9N1O1)] 1.3920667 -0.3217775 -1.209413 @ -0.000096850 0.000164676 -0.000034360 0.000395752 0.000174800 -0.000439627 -0.000039565 -0.000062903 0.000010021 0.000010412 0.000056207 0.000042784 -0.000093206 -0.000017072 -0.000063190 -0.000172828 -0.000073030 -0.000032394 -0.000037744 -0.000076643 -0.000021383 0.000286402 0.000219089 0.000108459 0.000160206 0.000082673 0.000095263 -0.000032142 -0.000450594 -0.000083281 -0.000383770 -0.000221753 0.000402014 0.000007449 -0.000027252 -0.000002047 0.000031083 0.000020280 0.000011053 -0.000018997 -0.000005670 -0.000001869 -0.000070238 -0.000051226 -0.000028937 -0.000012761 0.000015439 0.000023595 0.000011908 -0.000036030 -0.000052816 0.000017385 0.000136745 0.000051169 0.000020268 0.000140353 0.000006077 0.000017238 0.000011912 0.000009469 138.1024 AuxInfo=1/0/N:10,4,5,7,8,9,11,3,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20ON1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1;s2s9;s4;s5;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066031 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,4,5,7,8,9,11,3,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20ON1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1;s2s9;s4;s5;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28226.inp" -scrdir="/scratch/" chk=000066031-Freq.chk nprocshared=8 mem=31GB #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 000066031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 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 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 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 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| 0.000442 0.000151 0.171687 0.037488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.807860e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 530.6851180244 128 300 128 39 39 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 0 138.1024 AuxInfo=1/0/N:10,4,5,7,8,9,11,3,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20ON1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1;s2s9;s4;s5;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.226322 0.000000 4.239710 3.559084 0.000000 3.682777 4.280459 1.419236 0.000000 3.760367 4.286258 1.412859 2.435158 0.000000 1.401508 5.933298 2.841530 2.443898 2.443139 0.000000 2.381884 5.432567 2.458284 1.405947 2.818736 1.418299 0.000000 2.497370 5.444358 2.463362 2.826608 1.413315 1.417520 2.455876 0.000000 5.770313 2.673254 1.531121 2.563585 2.560208 4.372605 3.860831 3.867067 0.000000 1.464987 8.045283 5.147547 4.895133 4.304055 2.452756 3.725190 2.891862 6.650657 0.000000 6.484537 1.193714 2.510704 3.364938 3.369166 5.127423 4.609659 4.620638 1.479556 7.339264 0.000000 4.545770 4.274255 2.182831 1.096577 3.431964 3.433811 2.164433 3.923153 2.768753 5.854215 3.431363 0.000000 4.657741 4.284750 2.175869 3.432348 1.096857 3.432980 3.915568 2.168946 2.763604 4.957181 3.439007 4.343418 0.000000 2.559677 6.187550 3.457368 2.186714 3.912567 2.167037 1.094026 3.437520 4.748799 4.021732 5.433182 2.513416 5.009344 0.000000 2.790106 6.178933 3.446467 3.920385 2.172068 2.193251 3.454652 1.093895 4.731683 2.590715 5.422485 5.016950 2.484425 4.348480 0.000000 6.266230 3.191942 2.181492 3.425447 2.715974 4.876290 4.603072 4.106820 1.106283 6.973712 2.101822 3.755905 2.517551 5.562969 4.797208 0.000000 6.231067 3.194131 2.181217 2.719614 3.418162 4.874814 4.101386 4.606223 1.106323 7.251002 2.102154 2.526597 3.746183 4.822544 5.546183 1.775022 0.000000 2.134186 8.295171 5.204348 5.131809 4.232213 2.780353 4.100397 2.879417 6.651369 1.107665 7.491770 6.132697 4.752448 4.525529 2.382383 6.815369 7.249007 0.000000 2.133791 7.726943 5.198219 5.122914 4.229401 2.775819 4.092096 2.879132 6.641043 1.107554 7.143691 6.121050 4.749968 4.516376 2.389353 6.944649 7.370417 1.809800 0.000000 2.048164 9.004023 6.125251 5.715102 5.369260 3.327670 4.429667 3.963588 7.646243 1.099589 8.323144 6.593808 6.053157 4.484850 3.684575 8.017558 8.188741 1.804624 1.804740 0.000000 C9H9NO 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 0 138.1024 AuxInfo=1/0/N:10,4,5,7,8,9,11,3,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20ON1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1;s2s9;s4;s5;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.0922277 0.5105959 0.4841362 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= 3570 NPrTT= 18403 LenC2= 3352 LenP2D= 11971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.76D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.518374346077 -477.533412921005 -0.015038574928 -477.590417217696 -0.057004296691 -477.446695417756 0.143721799940 -477.656228496853 -0.209533079097 -477.664052132175 -0.007823635322 -477.664442389140 -0.000390256965 -477.664494411134 -0.000052021994 -477.664496321440 -0.000001910305 -477.664437480971 0.000058840469 -477.664437083321 0.000000397649 -477.664437646642 -0.000000563321 -477.664437671939 -0.000000025297 -477.664437693293 -0.000000021354 -477.664437694502 -0.000000001209 -477.664437694524 -0.000000000022 -477.664437694525 -0.000000000002 -477.664437695 17 4.752073801166e+02 -2.173203467423e+03 6.896465315873e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227922. IVT= 69746 IEndB= 69746 NGot= 4160749568 MDV= 4126594927 LenX= 4126594927 LenY= 4126578102 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= 8256 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164205. 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= 8256 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= 5.51D-15 1.59D-09 XBig12= 2.57D+02 1.13D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 9.47D+01 2.43D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 5.55D-01 1.32D-01. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 2.47D-04 2.33D-03. 39 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 3.12D-08 2.64D-05. 5 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 2.63D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 8.89D-16 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.134 -1.963 92.969 1.949 2.612 66.770 247.178 2.787 187.800 3.265 8.534 122.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT406.200S 2017-05-31T02:05:15.000+02:00 -18.80093 -14.01200 -9.97477 -9.95813 -9.95358 -9.94838 -9.92974 -9.92074 -9.91899 -9.91789 -9.91326 -0.97686 -0.83509 -0.79208 -0.73219 -0.69190 -0.67447 -0.63072 -0.56631 -0.54036 -0.49184 -0.46688 -0.45084 -0.43852 -0.42013 -0.40997 -0.40308 -0.38870 -0.37190 -0.35133 -0.34448 -0.32387 -0.30145 -0.28982 -0.28852 -0.28687 -0.28226 -0.23871 -0.20210 -0.05176 -0.04199 -0.00629 -0.00483 0.03596 0.06929 0.08403 0.08464 0.09199 0.12787 0.13465 0.13941 0.15020 0.15692 0.15854 0.16156 0.16761 0.18171 0.18832 0.20366 0.22449 0.22639 0.25965 0.27746 0.28497 0.28954 0.29278 0.31067 0.31424 0.32817 0.33629 0.34335 0.34971 0.37466 0.38206 0.38807 0.39757 0.41199 0.41567 0.42588 0.42735 0.45478 0.46489 0.47271 0.50036 0.52499 0.53694 0.58625 0.61214 0.62062 0.63447 0.64820 0.66721 0.71025 0.73775 0.77510 0.77741 0.80718 0.85352 0.87439 0.90998 0.92965 0.95313 0.98049 1.02282 1.03138 1.03738 1.04853 1.07259 1.09652 1.12277 1.16760 1.25115 1.28582 1.31034 1.32096 1.46507 1.77445 22.26232 22.47557 22.50466 22.53145 22.56096 22.60943 22.63407 22.68821 22.76940 31.48323 41.54965 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 C C C C C C C C C H H H H H H H H H -0.264677 -0.016648 0.459770 -0.349569 -0.375153 0.324942 -0.344829 -0.345041 -0.596143 -0.538136 -0.123430 0.237015 0.232820 0.253660 0.243047 0.254681 0.255013 0.221119 0.223756 0.247803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.264677 -0.016648 0.459770 -0.112554 -0.142333 0.324942 -0.091169 -0.101994 -0.086449 0.154542 -0.123430 0.00000 1.36944484e+00 -3.76884787e-01 -1.21929819e+00 1.46134267e+02 -1.96253825e+00 9.29686145e+01 1.94935774e+00 2.61195299e+00 6.67695901e+01 -12.8224 -0.0008 -0.0006 -0.0004 7.0492 7.3766 9.9985 61.6824 106.7524 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 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