Gaussian 09 GINC-KIMIK2022 CBGUSER 000142538 EM64L-G09RevD.01 17-Jul-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 96.0856 0 1 AuxInfo=1/0/N:7,8,6,3,4,5,2,1/E:(1,2)(3,6)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16706.inp" -scrdir="/scratch/" chk=000142538.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 000142538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 2 3 5 9 4 6 10 7 11 12 8 13 14 8 15 7 16 17 18 1.5458 1.5337 1.5 1.096 1.5337 1.5 1.096 1.4928 1.0954 1.0948 1.4929 1.0955 1.0947 1.3355 1.0809 1.3356 1.0808 1.0805 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 11 2 2 2 8 8 13 1 1 8 2 2 7 3 3 6 4 4 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 9 5 9 9 4 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 15 7 16 16 6 17 17 5 18 18 106.6051 103.1417 112.2145 113.9107 111.4287 109.2796 106.6133 103.1419 112.215 113.89 111.4364 109.283 103.7525 110.8901 112.6866 109.4769 111.4414 108.5262 103.7468 110.8898 112.696 109.4715 111.4435 108.5256 112.2292 123.7101 124.0379 112.2311 123.708 124.0382 112.2822 123.5782 124.1242 112.2901 123.577 124.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 3 3 9 9 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 1 1 11 11 12 12 2 2 13 13 14 14 1 1 15 15 2 2 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 7 7 7 7 4 6 10 4 6 10 4 6 10 7 11 12 7 11 12 7 11 12 8 15 8 15 8 15 8 13 14 8 13 14 8 13 14 7 16 7 16 7 16 6 17 6 17 6 17 5 18 5 18 5 18 4 18 4 18 3 17 3 17 -133.7132 -13.4713 104.0228 -13.4515 106.7904 -135.7155 104.0382 -135.7199 -18.2258 13.4715 -103.9692 134.1493 -99.5915 142.9679 21.0864 136.214 18.7734 -103.1081 8.7032 -172.9743 123.8237 -57.8538 -110.8333 67.4892 13.4357 -103.9954 134.1175 -99.6219 142.9471 21.0599 136.189 18.758 -103.1292 8.699 -172.9703 123.8197 -57.8496 -110.8398 67.4909 -8.6033 172.7722 109.8173 -68.8073 -130.118 51.2575 -8.5625 172.7851 109.8521 -68.8003 -130.0861 51.2615 -0.1501 178.4937 -178.4661 0.1777 -0.1211 178.4946 -178.4452 0.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2326 LenP2D= 8941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.14D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00957 0.01221 0.01374 0.01380 0.01895 0.01925 0.02959 0.03938 0.04100 0.04476 0.04980 0.05060 0.05742 0.05781 0.06061 0.07303 0.07788 0.08360 0.08484 0.09457 0.10063 0.15353 0.15995 0.15998 0.16000 0.18284 0.19440 0.21469 0.24912 0.27900 0.28403 0.30784 0.31167 0.32333 0.33446 0.34051 0.34127 0.34192 0.34238 0.34272 0.34870 0.35889 0.35909 0.35935 0.36971 0.54318 0.57798 RFO step: Lambda=-3.84332756D-07. 1 2 3 0.00315859 0.00000557 0.00000000 0.00000755 0.00000619 0.00000619 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.99336 2.96944 2.87642 2.09255 2.96944 2.87641 2.09255 2.87350 2.09598 2.09324 2.87350 2.09599 2.09324 2.56591 2.07139 2.56591 2.07139 2.07083 2.07083 1.86076 1.80080 1.95614 1.99139 1.92097 1.93045 1.86076 1.80080 1.95615 1.99140 1.92096 1.93044 1.81144 1.94886 1.95196 1.93715 1.95690 1.85971 1.81144 1.94885 1.95197 1.93714 1.95692 1.85971 1.97059 2.12933 2.18325 1.97060 2.12934 2.18325 1.96195 2.13854 2.18263 1.96195 2.13854 2.18263 -2.27227 -0.16921 1.90800 -0.16922 1.93384 -2.27214 1.90799 -2.27212 -0.19492 0.17904 -1.90883 2.29211 -1.79683 2.39848 0.31624 2.30440 0.21653 -1.86572 0.09833 -3.04076 2.10966 -1.02943 -1.99662 1.14748 0.17906 -1.90879 2.29216 -1.79682 2.39852 0.31628 2.30442 0.21657 -1.86567 0.09833 -3.04076 2.10966 -1.02943 -1.99661 1.14748 -0.12647 3.02659 1.96937 -1.16076 -2.23622 0.91684 -0.12649 3.02657 1.96933 -1.16080 -2.23626 0.91679 0.01764 -3.13576 -3.12655 0.00324 0.01762 -3.13578 -3.12656 0.00322 0.00001 -0.00008 0.00005 0.00004 -0.00008 0.00005 0.00004 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00007 0.00001 0.00007 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00011 -0.00009 -0.00002 0.00011 -0.00009 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 -0.00003 0.00001 -0.00003 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00004 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00023 0.00000 0.00018 0.00001 0.00000 0.00018 0.00001 0.00014 -0.00017 -0.00017 0.00014 -0.00017 -0.00018 0.00029 -0.00007 0.00030 -0.00008 0.00006 0.00006 0.00022 0.00039 -0.00022 0.00062 -0.00016 -0.00078 0.00023 0.00039 -0.00022 0.00061 -0.00016 -0.00077 0.00010 0.00030 -0.00029 -0.00015 -0.00058 0.00059 0.00010 0.00030 -0.00029 -0.00015 -0.00059 0.00059 -0.00032 0.00106 -0.00074 -0.00032 0.00106 -0.00074 0.00025 0.00041 -0.00067 0.00025 0.00041 -0.00067 0.00196 0.00294 0.00214 0.00294 0.00392 0.00313 0.00214 0.00312 0.00233 -0.00330 -0.00333 -0.00409 -0.00422 -0.00425 -0.00501 -0.00352 -0.00355 -0.00431 -0.00154 -0.00228 -0.00075 -0.00149 -0.00112 -0.00186 -0.00331 -0.00334 -0.00411 -0.00423 -0.00426 -0.00503 -0.00353 -0.00356 -0.00433 -0.00153 -0.00227 -0.00075 -0.00148 -0.00112 -0.00185 0.00251 0.00256 0.00285 0.00290 0.00311 0.00316 0.00252 0.00256 0.00286 0.00291 0.00312 0.00316 -0.00062 -0.00066 0.00015 0.00011 -0.00062 -0.00066 0.00015 0.00010 -0.00007 -0.00019 -0.00009 0.00012 -0.00019 -0.00009 0.00012 -0.00005 -0.00002 0.00013 -0.00005 -0.00002 0.00013 -0.00003 0.00006 -0.00003 0.00006 0.00000 0.00000 0.00038 -0.00030 -0.00028 0.00023 -0.00009 0.00005 0.00038 -0.00030 -0.00029 0.00023 -0.00009 0.00005 -0.00015 -0.00009 0.00016 0.00021 0.00003 -0.00014 -0.00015 -0.00008 0.00015 0.00021 0.00002 -0.00014 0.00019 0.00000 -0.00020 0.00019 0.00000 -0.00020 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00015 0.00044 0.00018 0.00044 0.00073 0.00047 0.00018 0.00047 0.00022 -0.00077 -0.00089 -0.00075 -0.00077 -0.00088 -0.00075 -0.00093 -0.00105 -0.00091 0.00010 0.00022 0.00049 0.00060 0.00058 0.00070 -0.00078 -0.00090 -0.00076 -0.00077 -0.00089 -0.00076 -0.00094 -0.00106 -0.00093 0.00010 0.00021 0.00049 0.00060 0.00058 0.00069 0.00093 0.00062 0.00084 0.00054 0.00081 0.00051 0.00093 0.00064 0.00085 0.00056 0.00083 0.00053 -0.00068 -0.00037 -0.00079 -0.00049 -0.00067 -0.00036 -0.00079 -0.00048 -0.00028 -0.00018 0.00010 0.00013 -0.00018 0.00010 0.00013 0.00009 -0.00019 -0.00004 0.00009 -0.00019 -0.00004 0.00026 -0.00001 0.00026 -0.00001 0.00006 0.00006 0.00061 0.00010 -0.00051 0.00083 -0.00026 -0.00073 0.00062 0.00010 -0.00051 0.00083 -0.00025 -0.00072 -0.00004 0.00021 -0.00014 0.00005 -0.00056 0.00045 -0.00004 0.00022 -0.00014 0.00006 -0.00057 0.00045 -0.00011 0.00106 -0.00094 -0.00011 0.00106 -0.00094 0.00028 0.00046 -0.00073 0.00028 0.00045 -0.00073 0.00211 0.00338 0.00233 0.00339 0.00465 0.00360 0.00233 0.00359 0.00254 -0.00407 -0.00422 -0.00484 -0.00500 -0.00514 -0.00577 -0.00445 -0.00460 -0.00522 -0.00143 -0.00206 -0.00024 -0.00088 -0.00053 -0.00117 -0.00408 -0.00424 -0.00487 -0.00501 -0.00517 -0.00579 -0.00447 -0.00463 -0.00525 -0.00143 -0.00205 -0.00025 -0.00087 -0.00053 -0.00116 0.00343 0.00318 0.00368 0.00344 0.00392 0.00367 0.00344 0.00320 0.00371 0.00346 0.00394 0.00370 -0.00129 -0.00103 -0.00064 -0.00037 -0.00128 -0.00102 -0.00063 -0.00037 2.99308 2.96926 2.87651 2.09268 2.96926 2.87651 2.09268 2.87359 2.09579 2.09320 2.87359 2.09579 2.09320 2.56617 2.07138 2.56617 2.07138 2.07089 2.07089 1.86138 1.80090 1.95564 1.99222 1.92071 1.92972 1.86138 1.80090 1.95564 1.99223 1.92071 1.92972 1.81140 1.94907 1.95183 1.93721 1.95634 1.86016 1.81140 1.94907 1.95183 1.93720 1.95635 1.86016 1.97048 2.13039 2.18231 1.97048 2.13040 2.18231 1.96223 2.13900 2.18190 1.96223 2.13900 2.18190 -2.27016 -0.16583 1.91033 -0.16584 1.93849 -2.26854 1.91032 -2.26853 -0.19238 0.17497 -1.91305 2.28727 -1.80183 2.39334 0.31047 2.29994 0.21193 -1.87094 0.09690 -3.04282 2.10941 -1.03031 -1.99715 1.14632 0.17498 -1.91303 2.28729 -1.80182 2.39335 0.31049 2.29995 0.21194 -1.87092 0.09690 -3.04282 2.10942 -1.03030 -1.99715 1.14632 -0.12304 3.02978 1.97305 -1.15732 -2.23230 0.92051 -0.12304 3.02976 1.97304 -1.15734 -2.23232 0.92049 0.01634 -3.13679 -3.12719 0.00286 0.01634 -3.13680 -3.12719 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000034 0.009808 0.003159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.969994e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 2 3 5 9 4 6 10 7 11 12 8 13 14 8 15 7 16 17 18 1.584 1.5714 1.5221 1.1073 1.5714 1.5221 1.1073 1.5206 1.1091 1.1077 1.5206 1.1091 1.1077 1.3578 1.0961 1.3578 1.0961 1.0958 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 11 2 2 2 8 8 13 1 1 8 2 2 7 3 3 6 4 4 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 9 5 9 9 4 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 15 7 16 16 6 17 17 5 18 18 106.6139 103.1782 112.0788 114.0982 110.0632 110.6066 106.6137 103.1783 112.079 114.099 110.0631 110.606 103.7878 111.6617 111.8393 110.9908 112.1223 106.5535 103.7878 111.661 111.8399 110.9902 112.1232 106.5534 112.9068 122.0019 125.0912 112.9068 122.002 125.091 112.4115 122.5294 125.0555 112.4114 122.5296 125.0554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 3 3 9 9 1 1 1 6 6 6 10 10 10 1 1 4 4 10 10 1 1 11 11 12 12 2 2 13 13 14 14 1 1 15 15 2 2 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 7 7 7 4 6 10 4 6 10 4 6 10 7 11 12 7 11 12 7 11 12 8 15 8 15 8 15 8 13 14 8 13 14 8 13 14 7 16 7 16 7 16 6 17 6 17 6 17 5 18 5 18 5 18 4 18 4 18 3 17 3 -130.1917 -9.6949 109.3202 -9.6957 110.8011 -130.1838 109.32 -130.1832 -11.168 10.2581 -109.3681 131.3282 -102.9509 137.4229 18.1192 132.0323 12.4061 -106.8976 5.6339 -174.2226 120.8745 -58.982 -114.3976 65.7459 10.2594 -109.3657 131.3308 -102.95 137.4249 18.1215 132.0335 12.4084 -106.895 5.6339 -174.223 120.8747 -58.9822 -114.3975 65.7456 -7.2459 173.411 112.8366 -66.5065 -128.1258 52.5311 -7.2473 173.4094 112.8341 -66.5092 -128.1282 52.5285 1.0105 -179.6659 -179.1382 0.1854 1.0096 -179.6669 -179.1387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,6,3,4,5,2,1/E:(1,2)(3,6)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.545777 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17430 0.81409 0.73036 0.57087 0.87199 0.86536 0.90831 0.05009 0.03021 0.16941 1.17430 0.81409 0.73035 0.57085 0.87200 0.86536 0.90830 0.05010 0.03017 0.16947 1.17425 0.81419 0.73140 0.62295 0.87830 0.90692 0.91057 0.10884 0.15939 0.17145 1.17425 0.81419 0.73140 0.62299 0.87828 0.90690 0.91056 0.10886 0.15939 0.17146 1.17445 0.81409 0.75898 0.47236 0.86102 0.93955 0.80181 0.10554 0.17191 0.17362 1.17445 0.81409 0.75899 0.47237 0.86101 0.93956 0.80181 0.10555 0.17195 0.17358 1.17445 0.81414 0.75973 0.46958 0.89166 0.89584 0.81279 0.18368 0.01441 0.20924 1.17445 0.81414 0.75973 0.46956 0.89172 0.89583 0.81276 0.18367 0.01440 0.20927 0.52135 0.24091 0.52133 0.24093 0.51718 0.26367 0.51708 0.26044 0.51714 0.26376 0.51710 0.26035 0.52174 0.23103 0.52176 0.23099 0.52143 0.24309 0.52145 0.24305 -0.0001 0.0000 0.3391 0.3391 -47.2692 -45.5775 -48.3134 1.1902 -0.0008 -0.0002 -0.2158 1.4758 -1.2601 1.1902 -0.0008 -0.0002 -0.0003 -0.0020 4.4892 0.0018 -0.0017 -7.5211 -0.0012 -0.0005 -3.0398 2.6469 -593.2784 -338.2252 -145.1424 -1.4035 0.0005 -15.8086 0.0024 0.0013 0.0010 -161.4365 -117.7050 -79.9517 0.0011 -0.0005 -0.4217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,6,3,4,5,2,1/E:(1,2)(3,6)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.584019 0.000000 1.571359 2.530145 0.000000 2.530142 1.571358 3.691104 0.000000 1.522133 2.434209 2.596002 2.393788 0.000000 2.434208 1.522132 2.393790 2.596012 3.338040 0.000000 2.433162 2.401977 1.520591 3.565301 3.400078 1.357822 0.000000 2.401977 2.433161 3.565291 1.520590 1.357822 3.400077 3.894810 0.000000 1.107330 2.248091 2.211152 3.216022 2.174740 3.274377 3.266886 3.108861 0.000000 2.248093 1.107330 3.216028 2.211150 3.274383 2.174732 3.108854 3.266892 2.424710 0.000000 2.232947 3.213591 1.109147 4.556204 3.445925 3.096626 2.179614 4.509421 2.371251 3.599326 0.000000 2.234094 3.370188 1.107695 4.229088 2.656653 3.201284 2.192667 3.734486 2.888940 4.191743 1.776873 0.000000 3.213563 2.232937 4.556187 1.109148 3.096602 3.445936 4.509424 2.179606 3.599286 2.371238 5.296759 5.167139 0.000000 3.370205 2.234099 4.229117 1.107695 3.201303 2.656685 3.734529 2.192676 4.191749 2.888927 5.167182 4.704946 1.776872 0.000000 2.299301 3.488204 3.013358 3.448902 1.096132 4.267987 4.065725 2.180924 2.713044 4.294193 3.747318 2.702951 4.095239 4.199033 0.000000 3.488204 2.299302 3.448903 3.013374 4.267990 1.096132 2.180923 4.065728 4.294187 2.713035 4.095264 4.199011 3.747348 2.702984 5.232761 0.000000 3.486529 3.455559 2.303286 4.536973 4.360244 2.180323 1.095838 4.844968 4.283494 4.108367 2.729301 2.671863 5.508613 4.535814 4.911241 2.617380 0.000000 3.455559 3.486527 4.536957 2.303287 2.180323 4.360236 4.844960 1.095837 4.108379 4.283502 5.508602 4.535759 2.729309 2.671863 2.617382 4.911238 5.718590 0.000000 3.6686271 2.1602425 1.6135740 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2322 LenP2D= 8893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.49D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.184641713995 -310.238358690198 -0.053716976203 -310.359373797836 -0.121015107638 -310.359080099744 0.000293698092 -310.361162120956 -0.002082021212 -310.361444471498 -0.000282350542 -310.361451772184 -0.000007300686 -310.361451891424 -0.000000119240 -310.361572756753 -0.000120865330 -310.361572883329 -0.000000126575 -310.361572865435 0.000000017894 -310.361572888760 -0.000000023325 -310.361572889496 -0.000000000736 -310.361572889511 -0.000000000015 -310.361572889518 -0.000000000007 -310.361572889518 0.000000000001 -310.361572890 16 3.092870339166e+02 -1.443641974342e+03 4.623696538547e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13751016. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46035790e-05 1.81608816e-05 1.33402609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002849641 -0.009961423 0.005482080 -0.002853386 0.009991470 0.005491873 -0.008328059 -0.007401978 0.001005598 0.008422983 0.007290200 0.001119705 -0.002710267 -0.012703536 0.000968988 0.002624059 0.012633014 0.000935763 -0.012487896 -0.003433953 -0.008699678 0.012486933 0.003551563 -0.008719306 -0.001207814 -0.003213466 0.007268229 0.001220065 0.003201222 0.007235601 -0.006289264 -0.006574900 0.004552494 -0.000441780 -0.007967006 -0.002564054 0.006249014 0.006563910 0.004503967 0.000429187 0.007991867 -0.002600883 -0.000746918 -0.010393739 -0.001847585 0.000743438 0.010423338 -0.001860896 -0.008722151 -0.000988641 -0.006126980 0.008762216 0.000992057 -0.006144917 0.012703536 0.006500024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -310.368094786365 -310.368306747876 -0.000211961511 -310.368306614484 0.000000133392 -310.368307071075 -0.000000456591 -310.368428624318 -0.000121553243 -310.368428822700 -0.000000198382 -310.368428822095 0.000000000605 -310.368428826353 -0.000000004258 -310.368428826842 -0.000000000489 -310.368428826923 -0.000000000081 -310.368428826923 0.000000000000 -310.368428827 11 3.086403001296e+02 -1.429416409028e+03 4.556584284645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13750018. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -9.898933 -9.898879 -9.891846 -9.891842 -9.891343 -9.891342 -9.889243 -9.889239 -0.776549 -0.708744 -0.654610 -0.611162 -0.589069 -0.493093 -0.475911 -0.467783 -0.439839 -0.422553 -0.378626 -0.367856 -0.324346 -0.317877 -0.311941 -0.306401 -0.292169 -0.286547 -0.280445 -0.203531 -0.203193 -0.012798 -0.006470 0.102416 0.111458 0.118117 0.118281 0.134166 0.135926 0.145670 0.151660 0.159396 0.160688 0.178831 0.183568 0.193237 0.231988 0.248297 0.262662 0.278100 0.288810 0.296931 0.321200 0.329855 0.331252 0.342961 0.352869 0.355124 0.371450 0.378508 0.408258 0.416853 0.419918 0.420051 0.440061 0.451540 0.464384 0.474283 0.494362 0.540468 0.543763 0.563666 0.582998 0.608171 0.675204 0.677091 0.688643 0.784909 0.878492 0.897532 0.948931 0.977194 1.036460 1.055810 1.074182 1.114191 1.119564 1.151137 1.172825 1.201923 1.227327 1.347942 1.365513 1.450483 22.370553 22.435363 22.586444 22.587063 22.658229 22.677763 22.703740 22.727434 15.959754 15.958084 15.956765 15.957215 15.957530 15.957715 15.956266 15.956719 1.359092 1.502421 1.454737 1.549157 1.482460 1.396987 1.195011 1.314662 0.924568 1.050285 1.087832 0.990074 1.296553 1.296528 1.261361 1.180774 1.306351 1.320295 1.340014 1.181937 1.169002 1.346206 1.349432 1.138149 1.096221 1.081721 1.206136 1.137140 1.245234 1.070999 1.249765 1.276347 1.268221 1.235266 0.999908 1.409352 1.525223 1.196219 1.133777 1.343271 1.264528 1.036959 1.229161 1.163287 1.312739 1.600996 1.274218 1.652428 1.447128 1.536962 1.870244 1.515290 2.701866 1.628526 1.618552 2.336384 1.510349 2.552967 1.878836 1.834193 2.097960 1.615099 2.009651 1.825649 2.594798 3.037433 2.627297 2.651802 3.002718 2.924354 3.076315 3.117929 3.030550 3.050314 2.807378 2.625319 2.738424 2.725184 2.648495 2.627204 2.611823 2.741131 2.764583 2.902919 57.409193 57.395516 57.415935 57.406893 57.407836 57.371342 57.383064 57.391369 3.086403001296D+02 PT354.400S 2017-07-17T20:10:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.184971 -0.184990 -0.478261 -0.478268 -0.273327 -0.273343 -0.225524 -0.225532 0.237738 0.237742 0.219155 0.222481 0.219100 0.222542 0.247226 0.247249 0.235481 0.235501 0.00000 -9.89134 -9.88924 -9.88924 -0.77655 -0.70874 -0.65461 -0.61116 -0.58907 -0.49309 -0.47591 -0.46778 -0.43984 -0.42255 -0.37863 -0.36786 -0.32435 -0.31788 -0.31194 -0.30640 -0.29217 -0.28655 -0.28044 -0.20353 -0.20319 -0.01280 -0.00647 0.10242 0.11146 0.11812 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1.29321 1.60215 -0.29485 0.18697 -0.41787 0.27458 -0.25551 0.12789 0.13852 0.07544 -0.50328 -0.30010 -1.63856 -2.24366 0.90354 1.63816 0.51869 -2.23199 2.11462 -0.28317 -0.08279 -0.05270 -0.02982 0.01623 -0.00673 0.00262 -0.02770 0.01983 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17438 0.81411 0.72838 0.59693 0.85554 0.85038 0.89877 0.05490 0.04707 0.16407 1.17438 0.81411 0.72838 0.59693 0.85554 0.85038 0.89876 0.05490 0.04708 0.16407 1.17432 0.81422 0.72926 0.64723 0.86467 0.89345 0.90068 0.11875 0.15637 0.17091 1.17432 0.81422 0.72926 0.64723 0.86467 0.89345 0.90068 0.11875 0.15637 0.17091 1.17450 0.81413 0.75932 0.48686 0.85019 0.93029 0.79256 0.10501 0.16129 0.18090 1.17450 0.81413 0.75932 0.48686 0.85020 0.93029 0.79256 0.10500 0.16129 0.18091 1.17451 0.81419 0.75972 0.48868 0.88161 0.88306 0.80484 0.17949 0.01380 0.21518 1.17451 0.81419 0.75972 0.48868 0.88160 0.88306 0.80485 0.17949 0.01380 0.21518 0.51650 0.25682 0.51650 0.25682 0.51192 0.27388 0.51194 0.26825 0.51192 0.27388 0.51194 0.26825 0.51506 0.24789 0.51506 0.24789 0.51449 0.25870 0.51449 0.25870 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.184538 -0.184538 -0.469873 -0.469872 -0.255065 -0.255063 -0.215074 -0.215073 0.226684 0.226683 0.214198 0.219808 0.214197 0.219808 0.237046 0.237045 0.226815 0.226815 0.00000 1.35510895e-06 3.86951865e-06 9.83712688e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.2500 0.2500 -47.4444 -45.3265 -48.6602 1.4905 -0.0001 -0.0001 -0.3007 1.8172 -1.5165 1.4905 -0.0001 -0.0001 0.0012 -0.0031 3.4289 0.0006 -0.0012 -8.8081 0.0007 -0.0010 -2.7555 2.9826 -618.1143 -352.3860 -145.5801 2.3111 0.0022 -13.5319 0.0017 0.0015 0.0021 -167.4144 -123.0652 -83.4407 0.0005 0.0010 1.1853 0 -310.3684288 6.748E-9 8.539E-5 -0.2235633,1.3510396,-1.1274763,1.108138,-0.0000427,-0.0000499 C01 [X(C8H10)] 0.0000014 0.0000039 0.0983713 @ -0.000237438 0.000134318 -0.000127468 0.000236759 -0.000134370 -0.000126612 0.000063250 -0.000097485 0.000117417 -0.000062504 0.000098137 0.000119202 -0.000091988 -0.000152088 0.000078220 0.000092228 0.000152548 0.000077513 -0.000075207 -0.000113144 -0.000025885 0.000074589 0.000112649 -0.000026732 0.000044358 -0.000012229 0.000040441 -0.000044043 0.000011777 0.000040454 0.000016842 0.000022719 -0.000021339 0.000019241 0.000027038 -0.000018492 -0.000016904 -0.000022403 -0.000021993 -0.000019678 -0.000027522 -0.000019102 0.000075667 0.000021759 -0.000062346 -0.000075563 -0.000021747 -0.000062194 -0.000020465 0.000069474 0.000019285 0.000020855 -0.000069433 0.000019632 96.0856 AuxInfo=1/0/N:7,8,6,3,4,5,2,1/E:(1,2)(3,6)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000142538 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,6,3,4,5,2,1/E:(1,2)(3,6)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16691.inp" -scrdir="/scratch/" chk=000142538-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 000142538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 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 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 (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| 0.000286 0.000075 0.014143 0.006644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.266334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 354.7492371366 100 232 100 29 29 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,6,3,4,5,2,1/E:(1,2)(3,6)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.584020 0.000000 1.571359 2.530145 0.000000 2.530142 1.571358 3.691104 0.000000 1.522133 2.434209 2.596002 2.393788 0.000000 2.434209 1.522132 2.393791 2.596012 3.338040 0.000000 2.433162 2.401977 1.520592 3.565301 3.400079 1.357822 0.000000 2.401977 2.433161 3.565291 1.520590 1.357822 3.400077 3.894810 0.000000 1.107330 2.248091 2.211152 3.216022 2.174740 3.274377 3.266887 3.108861 0.000000 2.248094 1.107331 3.216028 2.211150 3.274383 2.174732 3.108854 3.266892 2.424709 0.000000 2.232947 3.213591 1.109147 4.556205 3.445925 3.096627 2.179615 4.509421 2.371251 3.599326 0.000000 2.234093 3.370188 1.107695 4.229088 2.656654 3.201284 2.192668 3.734486 2.888940 4.191743 1.776873 0.000000 3.213563 2.232937 4.556187 1.109148 3.096602 3.445935 4.509425 2.179607 3.599286 2.371238 5.296759 5.167139 0.000000 3.370205 2.234099 4.229117 1.107694 3.201304 2.656685 3.734528 2.192676 4.191748 2.888927 5.167182 4.704946 1.776872 0.000000 2.299301 3.488204 3.013359 3.448902 1.096132 4.267988 4.065726 2.180924 2.713045 4.294194 3.747319 2.702951 4.095240 4.199033 0.000000 3.488204 2.299302 3.448903 3.013375 4.267991 1.096132 2.180922 4.065728 4.294187 2.713035 4.095264 4.199011 3.747348 2.702985 5.232762 0.000000 3.486528 3.455559 2.303287 4.536973 4.360244 2.180324 1.095837 4.844967 4.283493 4.108367 2.729302 2.671862 5.508613 4.535813 4.911241 2.617380 0.000000 3.455559 3.486527 4.536956 2.303286 2.180323 4.360236 4.844960 1.095837 4.108378 4.283502 5.508602 4.535759 2.729309 2.671863 2.617382 4.911238 5.718589 0.000000 C8H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,6,3,4,5,2,1/E:(1,2)(3,6)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3/rA:18CCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 3.6686262 2.1602426 1.6135739 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= 2346 NPrTT= 11826 LenC2= 2322 LenP2D= 8893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.49D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.211876465323 -310.259414458233 -0.047537992910 -310.366313232690 -0.106898774458 -310.365605485458 0.000707747232 -310.368017052694 -0.002411567236 -310.368268092452 -0.000251039757 -310.368275197772 -0.000007105320 -310.368275308475 -0.000000110703 -310.368417509931 -0.000142201456 -310.368417818510 -0.000000308579 -310.368417817796 0.000000000714 -310.368417826334 -0.000000008538 -310.368417826484 -0.000000000150 -310.368417826496 -0.000000000012 -310.368417826506 -0.000000000010 -310.368417827 15 3.086402951823e+02 -1.429416385261e+03 4.556584351152e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13750186. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13748901. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.61D-15 1.75D-09 XBig12= 1.11D+02 5.55D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.61D-15 1.75D-09 XBig12= 2.16D+01 9.87D-01. 54 vectors produced by pass 2 Test12= 3.61D-15 1.75D-09 XBig12= 7.60D-02 4.40D-02. 54 vectors produced by pass 3 Test12= 3.61D-15 1.75D-09 XBig12= 1.81D-05 5.64D-04. 27 vectors produced by pass 4 Test12= 3.61D-15 1.75D-09 XBig12= 1.23D-09 4.99D-06. 3 vectors produced by pass 5 Test12= 3.61D-15 1.75D-09 XBig12= 4.25D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 246 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.005 10.093 83.319 0.000 0.001 59.043 145.145 40.504 157.730 0.001 0.001 100.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT379.800S 2017-07-17T20:13:28.000+02:00 -9.89893 -9.89888 -9.89185 -9.89184 -9.89134 -9.89134 -9.88924 -9.88924 -0.77655 -0.70874 -0.65461 -0.61116 -0.58907 -0.49309 -0.47591 -0.46778 -0.43984 -0.42255 -0.37862 -0.36786 -0.32435 -0.31788 -0.31194 -0.30640 -0.29217 -0.28655 -0.28045 -0.20353 -0.20320 -0.01280 -0.00648 0.10243 0.11146 0.11810 0.11828 0.13417 0.13594 0.14567 0.15166 0.15939 0.16069 0.17883 0.18354 0.19324 0.23199 0.24830 0.26266 0.27807 0.28874 0.29695 0.32115 0.32984 0.33126 0.34297 0.35287 0.35513 0.37146 0.37851 0.40825 0.41681 0.41992 0.42005 0.44001 0.45154 0.46438 0.47430 0.49438 0.54047 0.54379 0.56367 0.58298 0.60817 0.67519 0.67708 0.68864 0.78493 0.87849 0.89753 0.94895 0.97720 1.03645 1.05579 1.07413 1.11418 1.11956 1.15114 1.17282 1.20191 1.22732 1.34794 1.36551 1.45049 22.37055 22.43536 22.58645 22.58706 22.65823 22.67776 22.70374 22.72743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.184509 -0.184509 -0.469959 -0.469958 -0.255078 -0.255076 -0.215004 -0.215002 0.226671 0.226670 0.214199 0.219837 0.214198 0.219837 0.237042 0.237042 0.226800 0.226800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.042162 0.042161 -0.035923 -0.035923 -0.018037 -0.018035 0.011796 0.011798 0.00000 -9.87968969e-07 -3.83112988e-06 9.85675134e-02 8.60049974e+01 1.00932696e+01 8.33189999e+01 4.78607509e-04 5.42029845e-04 5.90432523e+01 -9.8938 -8.6917 -0.0002 -0.0002 0.0006 18.9382 76.6830 213.9375 296.2761 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 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 76.6709 213.9350 296.2717 419.7166 450.7812 586.0749 680.8953 692.2508 743.7033 784.9602 794.0596 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