Gaussian 09 GINC-KIMIK2022 CBGUSER 000013025 EM64L-G09RevD.01 21-Apr-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 120.107 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:20C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s4;s6;s7s9;s3;s3;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9678.inp" -scrdir="/scratch/" chk=000013025.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 000013025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 R21 1 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 2 3 6 4 7 5 11 12 5 8 13 9 14 10 15 16 17 18 10 19 20 1.4032 1.4967 1.3839 1.4613 1.3854 1.5086 1.0936 1.0937 1.3446 1.4818 1.0813 1.396 1.0844 1.3979 1.0849 1.0951 1.0948 1.0947 1.4047 1.0868 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 2 2 3 1 1 4 1 1 1 5 5 11 2 2 5 3 3 4 1 1 9 2 2 10 4 4 4 16 16 17 6 6 10 7 7 9 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 3 6 6 4 7 7 5 11 12 11 12 12 5 8 8 4 13 13 9 14 14 10 15 15 16 17 18 17 18 18 10 19 19 9 20 20 109.7776 121.5012 128.7212 108.7313 120.6824 130.5863 101.0189 111.4119 111.4118 110.9055 110.9079 110.8321 107.6175 123.9162 128.4663 112.8547 122.8086 124.3367 118.0375 121.2799 120.6826 118.2756 121.583 120.1413 111.3332 110.7321 110.7449 107.6954 107.6964 108.5105 120.7026 119.745 119.5524 120.8007 119.673 119.5263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 11 11 12 12 2 2 8 8 2 2 2 5 5 5 1 1 14 14 2 2 15 15 6 6 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 7 4 7 5 11 12 5 11 12 9 14 9 14 5 8 5 8 10 15 10 15 4 13 4 13 4 13 3 13 3 13 16 17 18 16 17 18 10 19 10 19 9 20 9 20 7 20 7 20 0.0357 -179.952 179.9921 0.0044 -0.0382 117.791 -117.8702 -179.9906 -62.1614 62.1774 0.0005 -179.9932 179.9479 -0.0458 -0.0166 179.9382 179.9695 -0.0757 0.0003 179.9883 -179.9844 0.0037 0.0289 -179.9642 -118.1688 61.8381 118.2275 -61.7657 -0.0092 179.9838 -179.9613 0.0317 -179.9583 60.2574 -60.1642 -0.0133 -119.7976 119.7807 -0.0099 -179.9958 179.9838 -0.0021 -0.0097 179.9945 -179.998 0.0063 0.0148 -179.9894 -179.9993 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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= 3155 LenP2D= 11616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.31D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00995 0.01007 0.01390 0.01606 0.01656 0.01819 0.02036 0.02065 0.02094 0.02101 0.02204 0.02218 0.02229 0.05178 0.05361 0.07261 0.07379 0.08549 0.09461 0.15746 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16053 0.22003 0.22532 0.23828 0.24180 0.24794 0.25218 0.30122 0.31904 0.33772 0.34265 0.34271 0.34373 0.34394 0.34522 0.35171 0.35193 0.35437 0.35592 0.35692 0.36157 0.39642 0.42795 0.44322 0.46392 0.47366 0.49618 0.54244 RFO step: Lambda=-1.07668281D-05. 1 2 3 0.00168515 0.00000477 0.00000000 0.00000644 0.00000434 0.00000434 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D50 2.69903 2.87799 2.65514 2.80408 2.67142 2.88086 2.09449 2.09448 2.59665 2.84788 2.06692 2.68299 2.07214 2.67619 2.07191 2.08532 2.09240 2.09239 2.67904 2.07125 2.07150 1.89836 2.10750 2.27733 1.89843 2.10321 2.28155 1.79101 1.95406 1.95428 1.95039 1.95045 1.86561 1.89263 2.15774 2.23281 1.94435 2.14970 2.18914 2.07297 2.11131 2.09891 2.07053 2.11272 2.09994 1.94824 1.93929 1.93922 1.88383 1.88386 1.86613 2.10451 2.09222 2.08646 2.10766 2.09095 2.08457 0.00003 -3.14145 3.14151 0.00002 -0.00004 2.09397 -2.09423 -3.14150 -1.04749 1.04750 0.00000 3.14156 3.14145 -0.00018 -0.00001 3.14151 3.14145 -0.00020 -0.00004 3.14155 -3.14149 0.00010 0.00003 -3.14157 -2.09653 1.04506 2.09688 -1.04472 -0.00001 3.14159 -3.14154 0.00006 -3.14137 1.03795 -1.03750 0.00015 -2.10372 2.10401 -0.00002 3.14156 -3.14158 0.00000 0.00002 -3.14159 -3.14157 0.00001 0.00001 -3.14157 -3.14157 0.00003 0.00007 -0.00042 -0.00034 -0.00079 -0.00013 -0.00085 0.00029 0.00029 -0.00016 -0.00008 -0.00007 -0.00005 -0.00006 -0.00019 -0.00013 -0.00023 -0.00001 0.00000 -0.00043 -0.00006 0.00000 -0.00030 -0.00027 0.00058 0.00000 0.00008 -0.00007 0.00033 0.00003 0.00002 0.00005 0.00005 -0.00046 0.00017 0.00019 -0.00036 -0.00019 0.00006 0.00014 0.00018 -0.00002 -0.00016 0.00004 -0.00019 0.00015 -0.00010 -0.00006 -0.00005 0.00014 0.00013 -0.00004 0.00004 -0.00010 0.00006 -0.00007 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00027 0.00000 0.00027 -0.00027 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 -0.00026 -0.00026 0.00025 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00117 -0.00161 -0.00108 -0.00267 -0.00064 -0.00097 0.00123 0.00122 -0.00044 0.00031 -0.00058 -0.00103 0.00044 -0.00122 0.00031 0.00007 0.00064 0.00064 -0.00047 -0.00005 0.00005 -0.00070 -0.00037 0.00107 0.00068 0.00058 -0.00126 -0.00002 0.00088 0.00086 0.00273 0.00272 -0.00659 -0.00056 0.00065 -0.00009 0.00059 -0.00053 -0.00006 -0.00030 0.00052 -0.00021 -0.00094 -0.00045 0.00139 -0.00049 -0.00057 -0.00057 0.00148 0.00147 -0.00124 0.00043 -0.00124 0.00081 0.00061 -0.00090 0.00028 -0.00006 -0.00009 0.00003 -0.00001 0.00006 0.00370 -0.00356 -0.00003 0.00361 -0.00365 -0.00001 -0.00001 0.00009 0.00009 0.00002 0.00014 0.00007 0.00018 0.00001 0.00003 -0.00003 -0.00002 -0.00005 -0.00008 -0.00240 -0.00243 0.00227 0.00224 0.00002 0.00005 -0.00010 -0.00007 -0.00009 -0.00124 0.00106 0.00005 -0.00111 0.00119 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00040 -0.00052 0.00004 -0.00035 0.00037 -0.00303 0.00029 0.00030 0.00022 -0.00038 0.00026 0.00080 -0.00047 0.00056 -0.00064 -0.00090 -0.00043 -0.00043 -0.00085 -0.00012 0.00001 -0.00165 -0.00103 0.00268 -0.00037 -0.00010 0.00047 0.00291 0.00103 0.00089 -0.00001 -0.00004 -0.00442 0.00154 0.00042 -0.00196 -0.00243 0.00104 0.00139 0.00121 -0.00029 -0.00093 0.00106 -0.00123 0.00017 -0.00007 -0.00027 -0.00019 0.00039 0.00037 -0.00020 -0.00022 0.00023 -0.00001 -0.00092 0.00107 -0.00015 0.00006 -0.00002 0.00006 -0.00002 -0.00006 0.00216 -0.00218 -0.00007 0.00215 -0.00219 0.00000 0.00004 0.00001 0.00005 -0.00002 -0.00005 0.00007 0.00004 0.00003 0.00002 -0.00007 -0.00008 0.00005 0.00007 -0.00289 -0.00286 0.00280 0.00283 -0.00002 -0.00004 0.00001 -0.00002 -0.00003 -0.00029 0.00025 -0.00006 -0.00032 0.00023 0.00000 0.00004 -0.00005 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00076 -0.00213 -0.00104 -0.00302 -0.00027 -0.00400 0.00152 0.00152 -0.00023 -0.00007 -0.00032 -0.00022 -0.00003 -0.00067 -0.00033 -0.00083 0.00020 0.00022 -0.00132 -0.00017 0.00006 -0.00234 -0.00140 0.00374 0.00031 0.00048 -0.00079 0.00288 0.00189 0.00173 0.00270 0.00266 -0.01100 0.00098 0.00107 -0.00205 -0.00184 0.00051 0.00133 0.00091 0.00023 -0.00114 0.00012 -0.00168 0.00156 -0.00057 -0.00083 -0.00076 0.00187 0.00184 -0.00144 0.00020 -0.00101 0.00081 -0.00031 0.00017 0.00014 0.00000 -0.00012 0.00009 -0.00003 0.00000 0.00586 -0.00575 -0.00010 0.00576 -0.00585 -0.00001 0.00004 0.00010 0.00015 0.00000 0.00009 0.00013 0.00022 0.00005 0.00005 -0.00010 -0.00009 0.00000 -0.00001 -0.00529 -0.00530 0.00508 0.00508 0.00000 0.00001 -0.00009 -0.00009 -0.00012 -0.00154 0.00131 -0.00001 -0.00143 0.00142 0.00002 0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 2.69979 2.87586 2.65410 2.80106 2.67115 2.87686 2.09602 2.09600 2.59642 2.84781 2.06660 2.68276 2.07211 2.67553 2.07157 2.08449 2.09260 2.09260 2.67772 2.07108 2.07156 1.89601 2.10610 2.28107 1.89874 2.10369 2.28076 1.79389 1.95595 1.95601 1.95308 1.95311 1.85461 1.89362 2.15881 2.23076 1.94251 2.15021 2.19046 2.07388 2.11154 2.09777 2.07065 2.11104 2.10150 1.94768 1.93846 1.93846 1.88569 1.88570 1.86469 2.10471 2.09121 2.08726 2.10735 2.09112 2.08471 0.00003 -3.14156 -3.14159 0.00000 -0.00004 2.09983 -2.09998 3.14159 -1.04172 1.04165 0.00000 -3.14159 3.14155 -0.00003 -0.00001 -3.14158 3.14159 0.00002 0.00001 -3.14158 -3.14159 0.00001 0.00003 -3.14157 -2.10182 1.03976 2.10197 -1.03964 -0.00001 -3.14159 3.14155 -0.00003 -3.14148 1.03642 -1.03619 0.00014 -2.10515 2.10543 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000847 0.000194 0.005753 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.712623e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 2 3 6 4 7 5 11 12 5 8 13 9 14 10 15 16 17 18 10 19 20 1.4283 1.523 1.405 1.4839 1.4137 1.5245 1.1084 1.1083 1.3741 1.507 1.0938 1.4198 1.0965 1.4162 1.0964 1.1035 1.1072 1.1072 1.4177 1.0961 1.0962 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-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 A35 A36 2 2 3 1 1 4 1 1 1 5 5 11 2 2 5 3 3 4 1 1 9 2 2 10 4 4 4 16 16 17 6 6 10 7 7 9 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 3 6 6 4 7 7 5 11 12 11 12 12 5 8 8 4 13 13 9 14 14 10 15 15 16 17 18 17 18 18 10 19 19 9 20 20 108.7678 120.7509 130.4814 108.7721 120.505 130.7229 102.6173 111.9596 111.9721 111.7489 111.7524 106.8916 108.4399 123.6293 127.9308 111.403 123.1687 125.4283 118.7722 120.969 120.2588 118.6324 121.0498 120.3178 111.6261 111.1132 111.1092 107.9353 107.937 106.9212 120.5793 119.8755 119.5452 120.7602 119.8027 119.4371 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 11 11 12 12 2 2 8 8 2 2 2 5 5 5 1 1 14 14 2 2 15 15 6 6 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 7 4 7 5 11 12 5 11 12 9 14 9 14 5 8 5 8 10 15 10 15 4 13 4 13 4 13 3 13 3 13 16 17 18 16 17 18 10 19 10 19 9 20 9 20 7 20 7 0.002 -179.9917 -180.0049 0.0014 -0.0023 119.9757 -119.9907 180.0055 -60.0165 60.0171 0.0002 -180.0018 179.9916 -0.0104 -0.0007 -180.0045 179.9921 -0.0116 -0.0021 -180.0023 -179.9942 0.0056 0.0019 -179.9985 -120.1222 59.8774 120.1426 -59.8578 -0.0008 -180.0004 180.0031 0.0035 -179.987 59.4702 -59.4447 0.0086 -120.5342 120.5509 -0.0011 -180.0019 180.0009 0.0001 0.0012 180.0004 180.0014 0.0005 0.0004 180.0012 180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0.77260 0.07116 0.16867 0.25417 1.17413 0.81431 0.72452 0.70373 0.92079 0.90966 0.93117 0.22233 0.19236 0.21881 1.17438 0.81415 0.75537 0.50143 0.94116 0.91705 0.76518 0.15717 -0.03251 0.25018 1.17438 0.81413 0.75513 0.50925 0.92859 0.93046 0.76194 0.04415 0.07798 0.24805 0.50952 0.24970 0.50953 0.24977 0.52145 0.23177 0.52200 0.23066 0.52148 0.23301 0.51374 0.25298 0.51184 0.25606 0.51186 0.25597 0.52076 0.25104 0.52083 0.25225 0.5788 0.2829 -0.0005 0.6442 -53.8966 -51.9591 -62.7667 -0.4166 0.0022 0.0009 2.3109 4.2484 -6.5593 -0.4166 0.0022 0.0009 -13.2028 4.6090 -0.0028 -4.2163 0.5713 0.0028 1.2624 2.5604 -0.0053 -0.0051 -1074.0146 -594.6820 -82.2579 18.2245 0.0077 16.9080 0.0262 -0.0096 -0.0093 -281.9562 -229.0930 -116.9356 0.0120 0.0000 0.7008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:20C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s4;s6;s7s9;s3;s3;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.428263 0.000000 1.522967 2.399797 0.000000 2.367653 1.483855 2.396048 0.000000 2.378613 2.319444 1.524485 1.374088 0.000000 1.405040 2.462969 2.659309 3.702839 3.767962 0.000000 2.467421 1.413654 3.744746 2.633871 3.702718 2.864278 0.000000 3.809830 2.636265 3.868220 1.507034 2.589430 5.064205 3.245935 0.000000 2.431101 2.818750 3.904176 4.282593 4.736751 1.419776 2.463550 5.396624 0.000000 2.817305 2.433649 4.320434 3.869250 4.708965 2.464458 1.416181 4.650360 1.417690 0.000000 2.193251 3.165431 1.108359 3.155225 2.191962 3.036603 4.441449 4.561505 4.340480 4.901158 0.000000 2.193400 3.165645 1.108350 3.155382 2.191999 3.036798 4.441753 4.561635 4.340758 4.901482 1.780669 0.000000 3.434848 3.379787 2.311907 2.197022 1.093770 4.798644 4.729428 2.949552 5.821738 5.791302 2.714969 2.714915 0.000000 2.182222 3.462140 2.966033 4.548642 4.334016 1.096529 3.960785 5.985234 2.187951 3.457448 3.096683 3.096771 5.262787 0.000000 3.467117 2.190750 4.589153 2.953048 4.232046 3.960670 1.096405 3.022144 3.456503 2.185240 5.303492 5.303811 5.149343 5.057164 0.000000 4.531353 3.549185 4.236582 2.171332 2.759004 5.873480 4.320371 1.103506 6.361567 5.710394 4.843194 4.843197 2.683651 6.705894 4.123169 0.000000 4.217538 2.955840 4.462437 2.167785 3.308262 5.356141 3.254246 1.107249 5.515926 4.631515 5.000166 5.307702 3.713388 6.324745 2.835207 1.787806 0.000000 4.217344 2.955610 4.462382 2.167732 3.308296 5.355926 3.253993 1.107243 5.515680 4.631259 5.307527 5.000346 3.713527 6.324538 2.834977 1.787821 1.779229 0.000000 3.426561 3.914738 4.825922 5.377247 5.779923 2.183437 3.450595 6.481778 1.096057 2.177990 5.162120 5.162384 6.854415 2.518291 4.353611 7.455745 6.565654 6.565399 0.000000 3.913393 3.430164 5.415337 4.794450 5.740527 3.451780 2.179525 5.368008 2.176927 1.096189 5.981689 5.982040 6.809653 4.354876 2.514467 6.461651 5.225694 5.225443 2.496909 0.000000 2.4460425 1.2294470 0.8267460 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. 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= 3154 LenP2D= 11553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.84D-04 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 -386.328155157059 -386.402020781047 -0.073865623987 -386.512400346793 -0.110379565747 -386.510066104147 0.002334242646 -386.514248646823 -0.004182542676 -386.514399966165 -0.000151319342 -386.514409480839 -0.000009514675 -386.514410871905 -0.000001391066 -386.514463174280 -0.000052302375 -386.514463316794 -0.000000142514 -386.514463310189 0.000000006605 -386.514463336077 -0.000000025888 -386.514463337779 -0.000000001701 -386.514463337881 -0.000000000103 -386.514463337896 -0.000000000015 -386.514463337898 -0.000000000002 -386.514463338 16 3.850983474469e+02 -1.856988931693e+03 6.054508969179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27411312. 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. 2.27724031e-01 1.11292085e-01 -1.89556233e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003984910 0.013448594 -0.000066235 0.007694555 -0.002608966 -0.000001782 0.006666897 -0.009794267 0.000061241 -0.006074020 -0.012806500 0.000071714 0.018583124 0.023457443 -0.000016612 -0.003119714 0.007038325 0.000009928 -0.004083404 -0.014486358 -0.000004892 0.007343465 -0.001350940 -0.000074911 -0.014099461 -0.005326055 -0.000010397 -0.009248416 -0.004986582 0.000015716 -0.000098216 0.009651236 -0.003835161 -0.000080148 0.009654445 0.003815753 0.008594577 0.003936095 -0.000004189 -0.002783462 0.007486751 0.000002052 0.003158639 -0.007032592 0.000000550 0.005545079 0.000852816 -0.000000244 -0.001435419 -0.006458129 -0.004737123 -0.001462088 -0.006456207 0.004773113 -0.006516632 0.000302441 0.000003336 -0.004600447 -0.004521551 -0.000001857 0.023457443 0.006898590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.521140915177 -386.521164298207 -0.000023383030 -386.521160858456 0.000003439752 -386.521166823732 -0.000005965276 -386.521167298719 -0.000000474987 -386.521167302764 -0.000000004045 -386.521167306696 -0.000000003932 -386.521167306917 -0.000000000220 -386.521167306925 -0.000000000008 -386.521167306935 -0.000000000010 -386.521167307 10 3.844090462946e+02 -1.841293487501e+03 5.980117498228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27410079. 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.907824 -9.904394 -9.903679 -9.902221 -9.899759 -9.899425 -9.898919 -9.898765 -9.895548 -9.891297 -0.793555 -0.736718 -0.688830 -0.656157 -0.636950 -0.592635 -0.539989 -0.515833 -0.483918 -0.433193 -0.412137 -0.399807 -0.393339 -0.380327 -0.363516 -0.361827 -0.347931 -0.321263 -0.312780 -0.310830 -0.296400 -0.283538 -0.246801 -0.214898 -0.186703 -0.048480 -0.029779 0.017134 0.088540 0.098822 0.115747 0.119271 0.123925 0.133090 0.143739 0.148823 0.157748 0.165965 0.169914 0.181194 0.187173 0.214362 0.217280 0.227461 0.244589 0.254438 0.267652 0.268895 0.281030 0.291509 0.315702 0.321548 0.333286 0.343864 0.355270 0.370545 0.373432 0.382014 0.384897 0.407587 0.410753 0.422928 0.427881 0.431978 0.436521 0.454075 0.464697 0.478618 0.488409 0.530649 0.533045 0.556044 0.592448 0.615830 0.626474 0.648109 0.675901 0.718327 0.762442 0.773922 0.826050 0.901144 0.922173 0.924666 0.956344 0.977239 0.991707 1.018059 1.067100 1.093801 1.102949 1.122405 1.133164 1.179657 1.200305 1.211494 1.279579 1.301497 1.413599 1.461065 22.299643 22.497144 22.583979 22.589557 22.607973 22.640531 22.683158 22.706880 22.755799 22.798852 15.955576 15.953812 15.956360 15.952810 15.955087 15.956104 15.956334 15.955362 15.955811 15.956160 1.456745 1.490628 1.499490 1.555447 1.603641 1.478359 1.482686 1.452553 1.222999 1.210763 1.231153 1.340473 0.893502 1.140943 0.947079 1.349779 1.264236 1.324746 1.389155 0.975139 1.454431 1.427434 1.098167 1.155766 1.205795 1.387899 1.384541 1.458607 1.056088 1.108406 1.668029 1.115017 1.111297 1.065801 1.090615 1.083323 1.106557 1.293592 0.859195 1.032295 1.365570 1.165453 1.611253 0.941200 1.298715 1.349970 1.185950 1.203721 1.248969 1.393035 1.203978 1.628600 1.775781 1.394292 2.228031 1.818196 1.492428 1.652877 2.228908 1.890867 1.436041 1.820750 1.797380 1.526133 2.209005 1.299437 2.188694 2.336467 1.503525 1.524267 2.005740 2.320404 2.351233 2.246818 3.045523 2.918892 2.067126 2.537529 2.664209 2.401109 2.226394 3.051817 3.017711 2.998951 2.919877 3.013321 3.028008 3.010065 2.521164 2.658443 2.601364 2.755807 2.713093 2.675613 2.672867 2.811794 2.673588 2.640432 2.852151 2.874306 57.411380 57.408128 57.407155 57.405170 57.412412 57.391241 57.396629 57.394236 57.387344 57.383061 3.844090462946D+02 PT267.100S 2017-04-21T04:21:23.000+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 C C C C C C C C C C H H H H H H H H H H 0.302466 0.146995 -0.581871 0.328118 -0.439477 -0.421041 -0.409518 -0.811808 -0.243560 -0.244061 0.240775 0.240703 0.246778 0.247339 0.245504 0.233275 0.232096 0.232168 0.228195 0.226924 0.00000 -9.89942 -9.89892 -9.89876 -9.89555 -9.89130 -0.79355 -0.73672 -0.68883 -0.65616 -0.63695 -0.59264 -0.53999 -0.51583 -0.48392 -0.43319 -0.41214 -0.39981 -0.39334 -0.38033 -0.36352 -0.36183 -0.34793 -0.32126 -0.31278 -0.31083 -0.29640 -0.28354 -0.24680 -0.21490 -0.18670 -0.04848 -0.02978 0.01713 0.08854 0.09882 0.11575 0.11927 0.12392 0.13309 0.14374 0.14882 0.15775 0.16596 0.16991 0.18119 0.18717 0.21436 0.21728 0.22746 0.24459 0.25444 0.26765 0.26889 0.28103 0.29151 0.31570 0.32155 0.33329 0.34386 0.35527 0.37055 0.37343 0.38201 0.38490 0.40759 0.41075 0.42293 0.42788 0.43198 0.43652 0.45408 0.46470 0.47862 0.48841 0.53065 0.53304 0.55604 0.59245 0.61583 0.62647 0.64811 0.67590 0.71833 0.76244 0.77392 0.82605 0.90114 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-0.95367 -2.56920 -0.05123 0.01696 -0.12338 0.06407 0.01576 -0.00020 0.01686 0.08082 -0.04450 0.03881 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|20 H 1S|2S 1.17440 0.81384 0.75579 0.40747 0.92097 0.89819 0.76292 -0.08643 -0.13987 0.20715 1.17439 0.81378 0.75457 0.48882 0.90627 0.92214 0.77164 -0.05255 -0.15396 0.22203 1.17424 0.81420 0.72574 0.65857 0.85812 0.91147 0.92246 0.12502 0.15070 0.23407 1.17444 0.81396 0.75949 0.36074 0.88829 0.91917 0.76222 -0.11912 -0.09161 0.21475 1.17443 0.81409 0.74816 0.56912 0.91153 0.90005 0.76998 0.20034 0.07616 0.25870 1.17437 0.81407 0.74938 0.55658 0.92028 0.93318 0.76594 0.04883 0.19525 0.24963 1.17437 0.81404 0.74956 0.55139 0.91636 0.93392 0.76705 0.06930 0.16246 0.25979 1.17418 0.81433 0.72238 0.72094 0.91341 0.89842 0.92367 0.22429 0.19467 0.22061 1.17442 0.81419 0.75505 0.51686 0.93293 0.90704 0.76088 0.14968 -0.02776 0.25474 1.17442 0.81416 0.75500 0.52171 0.91953 0.92382 0.75777 0.04235 0.07362 0.25179 0.50410 0.25953 0.50410 0.25952 0.51461 0.24440 0.51644 0.24466 0.51614 0.24623 0.51028 0.25817 0.50712 0.26323 0.50712 0.26323 0.51622 0.26097 0.51637 0.26166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H 0.285562 0.152874 -0.574586 0.317673 -0.422562 -0.407514 -0.398247 -0.806899 -0.238030 -0.234165 0.236375 0.236381 0.240985 0.238899 0.237629 0.231549 0.229649 0.229648 0.222809 0.221968 0.00000 2.27014475e-01 1.13564630e-01 -7.38829106e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5770 0.2887 -0.0002 0.6452 -53.4387 -51.6158 -63.5337 -0.2506 0.0006 -0.0005 2.7574 4.5803 -7.3376 -0.2506 0.0006 -0.0005 -13.0111 4.9065 -0.0031 -3.5569 0.6018 -0.0019 1.2416 2.3516 -0.0012 -0.0002 -1103.6522 -608.2483 -84.0007 17.9249 -0.0249 15.4154 0.0202 -0.0400 0.0148 -289.2684 -238.5869 -121.2959 0.0069 -0.0110 -0.2048 0 -386.5211673 3.419E-9 4.998E-4 2.0500255,3.4053148,-5.4553403,-0.1863429,0.0004764,-0.0004037 C01 [X(C10H10)] 0.2270145 0.1135646 -0.0000739 @ -0.000298454 0.001207883 0.000001098 0.000736413 -0.000136529 -0.000008677 0.000572838 -0.002912172 -0.000009352 -0.001182923 0.000009077 0.000005310 -0.000126311 0.000496712 0.000000808 0.000335433 -0.000454838 0.000004284 -0.000229988 -0.000017778 0.000003404 0.000635333 0.000185410 -0.000003075 0.000078841 -0.000385052 0.000001918 0.000018009 0.000345775 -0.000000582 -0.000030256 0.000736831 0.000180460 -0.000036776 0.000731569 -0.000176309 -0.000083722 0.000013909 0.000000426 -0.000045504 -0.000078472 -0.000001842 0.000108015 0.000174412 0.000000026 -0.000252708 0.000061652 0.000000693 -0.000131487 -0.000026522 0.000056694 -0.000127290 -0.000030405 -0.000054682 0.000070129 0.000066720 -0.000000808 -0.000009592 0.000011819 0.000000205 120.107 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:20C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s4;s6;s7s9;s3;s3;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000013025 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:20C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s4;s6;s7s9;s3;s3;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9298.inp" -scrdir="/scratch/" chk=000013025-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 000013025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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| 0.002955 0.000500 0.005940 0.002269 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.773217e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.3515077276 120 280 120 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 120.107 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:20C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s4;s6;s7s9;s3;s3;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.428262 0.000000 1.522967 2.399797 0.000000 2.367653 1.483855 2.396049 0.000000 2.378613 2.319444 1.524486 1.374088 0.000000 1.405041 2.462970 2.659310 3.702839 3.767963 0.000000 2.467421 1.413654 3.744746 2.633870 3.702718 2.864278 0.000000 3.809830 2.636265 3.868220 1.507034 2.589430 5.064206 3.245934 0.000000 2.431102 2.818750 3.904177 4.282593 4.736752 1.419777 2.463550 5.396624 0.000000 2.817305 2.433650 4.320435 3.869250 4.708965 2.464458 1.416182 4.650361 1.417689 0.000000 2.193251 3.165431 1.108359 3.155226 2.191963 3.036603 4.441449 4.561505 4.340481 4.901158 0.000000 2.193399 3.165645 1.108350 3.155382 2.191999 3.036798 4.441753 4.561635 4.340758 4.901482 1.780669 0.000000 3.434847 3.379786 2.311907 2.197022 1.093769 4.798644 4.729427 2.949552 5.821738 5.791302 2.714969 2.714915 0.000000 2.182222 3.462139 2.966033 4.548642 4.334016 1.096529 3.960785 5.985234 2.187951 3.457448 3.096683 3.096771 5.262787 0.000000 3.467117 2.190750 4.589153 2.953047 4.232045 3.960670 1.096405 3.022143 3.456504 2.185240 5.303492 5.303810 5.149342 5.057164 0.000000 4.531352 3.549184 4.236582 2.171332 2.759003 5.873480 4.320371 1.103506 6.361567 5.710394 4.843194 4.843196 2.683651 6.705893 4.123168 0.000000 4.217538 2.955840 4.462437 2.167785 3.308262 5.356141 3.254246 1.107249 5.515927 4.631515 5.000166 5.307702 3.713387 6.324745 2.835207 1.787805 0.000000 4.217343 2.955610 4.462382 2.167731 3.308296 5.355926 3.253993 1.107243 5.515681 4.631260 5.307528 5.000346 3.713527 6.324538 2.834977 1.787821 1.779229 0.000000 3.426562 3.914738 4.825922 5.377246 5.779924 2.183437 3.450595 6.481778 1.096056 2.177990 5.162120 5.162384 6.854415 2.518291 4.353611 7.455744 6.565654 6.565400 0.000000 3.913393 3.430165 5.415338 4.794450 5.740527 3.451781 2.179526 5.368008 2.176927 1.096189 5.981690 5.982040 6.809653 4.354876 2.514468 6.461651 5.225693 5.225443 2.496909 0.000000 C10H10 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 0 120.107 AuxInfo=1/0/N:8,9,10,6,7,5,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:20C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s4;s6;s7s9;s3;s3;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.4460425 1.2294469 0.8267459 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= 3154 LenP2D= 11553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.84D-04 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.353174669120 -386.419494915675 -0.066320246554 -386.520077819724 -0.100582904049 -386.518219499522 0.001858320202 -386.521006172334 -0.002786672813 -386.521127296789 -0.000121124454 -386.521136495257 -0.000009198468 -386.521181796804 -0.000045301548 -386.521181814304 -0.000000017500 -386.521181974672 -0.000000160368 -386.521182056677 -0.000000082004 -386.521182058912 -0.000000002235 -386.521182059094 -0.000000000183 -386.521182059093 0.000000000002 -386.521182059101 -0.000000000008 -386.521182059 15 3.844089786755e+02 -1.841293347145e+03 5.980116786827e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27410279. 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=27408447. 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= 4.72D-15 1.59D-09 XBig12= 2.94D+02 1.26D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.72D-15 1.59D-09 XBig12= 6.04D+01 1.90D+00. 60 vectors produced by pass 2 Test12= 4.72D-15 1.59D-09 XBig12= 3.86D-01 8.65D-02. 60 vectors produced by pass 3 Test12= 4.72D-15 1.59D-09 XBig12= 9.08D-05 1.40D-03. 34 vectors produced by pass 4 Test12= 4.72D-15 1.59D-09 XBig12= 9.90D-09 1.32D-05. 6 vectors produced by pass 5 Test12= 4.72D-15 1.59D-09 XBig12= 1.06D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 4.72D-15 1.59D-09 XBig12= 7.75D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 282 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.497 7.796 119.892 0.005 -0.002 51.405 257.714 30.465 255.477 0.011 -0.005 79.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT555S 2017-04-21T04:24:12.000+02:00 -9.90783 -9.90439 -9.90368 -9.90223 -9.89976 -9.89942 -9.89892 -9.89876 -9.89555 -9.89130 -0.79356 -0.73672 -0.68883 -0.65616 -0.63695 -0.59264 -0.53999 -0.51583 -0.48392 -0.43319 -0.41214 -0.39981 -0.39334 -0.38033 -0.36352 -0.36183 -0.34793 -0.32126 -0.31278 -0.31083 -0.29640 -0.28354 -0.24680 -0.21490 -0.18670 -0.04848 -0.02978 0.01713 0.08854 0.09882 0.11575 0.11927 0.12392 0.13309 0.14374 0.14882 0.15775 0.16596 0.16991 0.18119 0.18717 0.21436 0.21728 0.22746 0.24459 0.25443 0.26764 0.26890 0.28104 0.29151 0.31571 0.32155 0.33328 0.34385 0.35527 0.37054 0.37343 0.38200 0.38490 0.40759 0.41075 0.42289 0.42789 0.43198 0.43652 0.45411 0.46469 0.47861 0.48840 0.53064 0.53304 0.55604 0.59244 0.61581 0.62647 0.64811 0.67588 0.71832 0.76243 0.77391 0.82606 0.90114 0.92217 0.92467 0.95634 0.97725 0.99171 1.01807 1.06710 1.09380 1.10295 1.12240 1.13318 1.17966 1.20031 1.21149 1.27958 1.30150 1.41361 1.46106 22.29964 22.49714 22.58398 22.58956 22.60797 22.64053 22.68316 22.70688 22.75580 22.79885 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 C C C C C C C C C C H H H H H H H H H H 0.285568 0.152776 -0.574615 0.317654 -0.422484 -0.407518 -0.398190 -0.806888 -0.238034 -0.234167 0.236378 0.236383 0.240975 0.238898 0.237622 0.231555 0.229652 0.229651 0.222811 0.221972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.285568 0.152776 -0.101854 0.317654 -0.181509 -0.168620 -0.160567 -0.116031 -0.015223 -0.012195 0.00000 2.22242429e-01 1.22635088e-01 -7.43345676e-05 1.36496917e+02 7.79640683e+00 1.19892017e+02 5.13483286e-03 -2.39895849e-03 5.14050816e+01 -0.0006 0.0004 0.0006 9.0228 12.6243 17.3256 144.9181 149.0303 209.4239 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 144.9165 149.0287 209.4205 221.7051 259.8182 412.7874 441.9086 449.7466 519.4792 546.4360 590.7711 671.9168 724.4708 732.7462 760.9006 786.4364 829.1384 865.1196 926.2803 948.4830 953.8424 982.5951 1007.8131 1018.6683 1047.0578 1067.1738 1110.2063 1112.1216 1165.4099 1180.4964 1201.3388 1245.4242 1291.2407 1335.2269 1396.2896 1400.0838 1417.3902 1448.4113 1461.2541 1465.4813 1471.9098 1585.1437 1617.6691 1626.9696 2968.8711 2980.8352 3026.4239 3043.1190 3082.8694 3117.4576 3124.7255 3138.6226 3158.0377 3170.2533 2.8887 1.1237 3.1915 2.8960 1.9200 2.8816 3.2017 2.5907 5.1746 5.5983 3.2145 5.1963 1.8733 4.9403 1.5143 1.3046 4.6523 1.3230 1.6954 1.8440 1.6832 1.3166 1.6106 2.1426 1.5416 2.9745 1.1413 1.9346 1.2112 1.9814 1.6252 1.6334 1.5956 3.2232 2.1053 1.6658 1.2506 2.4715 2.6053 1.0453 1.1578 6.3435 7.2271 6.6767 1.0375 1.0603 1.0990 1.0971 1.0982 1.0853 1.0893 1.0945 1.1002 1.0960 0.0357 0.0147 0.0825 0.0839 0.0764 0.2893 0.3684 0.3087 0.8227 0.9849 0.6610 1.3822 0.5793 1.5628 0.5166 0.4754 1.8844 0.5834 0.8571 0.9774 0.9023 0.7490 0.9638 1.3099 0.9958 1.9959 0.8288 1.4097 0.9692 1.6269 1.3819 1.4927 1.5675 3.3857 2.4183 1.9239 1.4803 3.0549 3.2776 1.3226 1.4779 9.3911 11.1427 10.4129 5.3881 5.5507 5.9307 5.9857 6.1494 6.2142 6.2662 6.3524 6.4646 6.4901 1.1343 0.0164 5.3098 0.4859 10.4677 4.3139 1.2451 1.9124 1.6412 1.5122 0.5066 0.4363 30.3152 2.2650 9.2962 81.4781 0.7248 0.3795 3.8001 6.5134 1.1869 0.0014 20.1924 4.2991 4.8029 1.5269 1.5552 4.6319 0.2364 2.0343 1.9557 0.7261 0.1884 10.1870 10.2487 15.4546 18.9681 4.7295 4.6353 14.9603 15.6663 1.4812 1.9386 5.3534 29.8701 19.2959 12.2522 22.0429 24.0221 3.8142 4.3997 37.0929 33.7037 10.8766 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 0.21 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.09 0.03 0.05 0.12 -0.03 -0.05 0.12 0.00 0.00 0.01 0.00 0.00 -0.31 0.00 0.00 0.33 0.00 0.00 -0.10 0.03 0.25 -0.41 -0.03 -0.25 -0.41 0.00 0.00 -0.30 0.00 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