Gaussian 09 GINC-KIMIK2027 CBGUSER 000230093 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 108.1179 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:17SOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6471.inp" -scrdir="/scratch/" chk=000230093.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 3 16 4 17 4 5 8 6 9 7 10 11 7 12 13 14 15 1.8226 1.3494 1.4337 0.9809 1.5498 1.5314 1.1094 1.5398 1.1085 1.5413 1.1083 1.1019 1.5358 1.1 1.111 1.1026 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 10 4 4 4 7 7 12 5 5 5 6 6 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 16 17 4 5 8 5 8 8 3 6 9 6 9 9 7 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 98.5637 111.4739 106.1297 111.6534 110.1455 107.1948 110.5735 110.9972 111.2075 104.9419 108.824 107.1297 111.4951 113.0742 105.9398 111.4307 111.9457 109.6933 111.6873 106.2128 106.6653 111.9136 108.571 112.3121 111.0061 106.3723 106.1679 111.3165 110.7715 111.4383 110.7874 106.4336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 2 2 2 3 3 3 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 5 8 3 6 9 2 6 9 2 6 9 2 6 9 7 10 11 7 10 11 7 10 11 7 12 13 7 12 13 7 12 13 6 14 15 6 14 15 6 14 15 5 14 15 5 14 15 5 14 15 -157.2077 86.3105 -37.4893 78.6169 -165.8814 -44.5806 -10.9394 -125.0814 110.7141 108.5048 -5.6373 -129.8417 -130.378 115.48 -8.7244 135.8202 16.5718 -102.2136 19.9874 -99.2609 141.9537 -100.8619 139.8897 21.1043 -129.278 107.5207 -9.5875 -10.9815 -134.1828 108.709 112.2533 -10.9481 -128.0563 -26.8522 -148.2937 93.4904 93.5335 -27.908 -146.124 -148.9837 89.5748 -28.6412 23.373 144.7364 -96.9591 146.3258 -92.3108 25.9937 -94.7299 26.6335 144.9379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2211 NPrTT= 10616 LenC2= 2169 LenP2D= 7850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.17D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00371 0.00715 0.01208 0.02074 0.02307 0.04058 0.04361 0.04739 0.04899 0.05022 0.05219 0.05386 0.05931 0.06069 0.06759 0.07018 0.07227 0.07374 0.07539 0.09305 0.10191 0.11488 0.14819 0.15610 0.17141 0.20166 0.20758 0.21728 0.25321 0.26608 0.26974 0.28603 0.29789 0.30341 0.32568 0.32770 0.32811 0.33013 0.33284 0.33443 0.33607 0.33879 0.41439 0.51349 RFO step: Lambda=-3.99710005D-08. 1 2 0.00039288 0.00000010 0.00000765 0.00000765 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.59945 2.62159 2.77263 1.88688 2.93375 2.91698 2.08733 2.92465 2.09809 2.94438 2.08841 2.08384 2.96619 2.08743 2.08307 2.08447 2.08918 1.68466 1.87129 1.98372 1.94041 1.87415 1.81140 1.92114 1.93375 1.94324 1.87157 1.92030 1.80388 1.94879 1.97242 1.79613 1.91152 1.96424 1.92126 1.97528 1.89366 1.85721 1.92971 1.88926 1.94230 1.96245 1.88267 1.84960 1.94064 1.92365 1.95177 1.92661 1.87243 -1.29275 2.95431 0.83638 0.75496 2.71644 -1.41518 -0.80203 -2.80588 1.35195 1.30813 -0.69573 -2.82108 -2.90490 1.37444 -0.75091 2.85232 0.80915 -1.29875 0.71326 -1.32990 2.84538 -1.34819 2.89183 0.78392 -1.65188 2.51988 0.46119 0.40280 -1.70862 2.51587 2.51219 0.40076 -1.65792 -0.45564 -2.58007 1.62903 1.58060 -0.54383 -2.61791 -2.58029 1.57846 -0.49562 0.03164 2.14891 -2.05109 2.13497 -2.03094 0.05224 -2.03386 0.08341 2.16660 -0.00009 0.00001 0.00006 0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00057 0.00006 0.00001 -0.00001 0.00009 0.00020 0.00000 0.00010 0.00000 -0.00017 0.00002 0.00000 -0.00010 0.00000 -0.00001 0.00001 0.00004 0.00028 0.00002 0.00022 -0.00014 0.00032 -0.00012 -0.00015 -0.00015 0.00004 0.00008 -0.00006 0.00005 -0.00005 -0.00004 -0.00010 -0.00008 -0.00004 0.00011 0.00005 0.00006 0.00001 0.00009 -0.00015 0.00005 -0.00005 0.00004 -0.00005 0.00011 -0.00014 0.00004 0.00004 -0.00001 -0.00024 -0.00012 -0.00006 -0.00030 -0.00018 -0.00022 0.00056 0.00043 0.00047 0.00042 0.00029 0.00034 0.00011 -0.00003 0.00002 0.00044 0.00040 0.00041 0.00033 0.00030 0.00031 0.00065 0.00061 0.00062 -0.00083 -0.00095 -0.00096 -0.00073 -0.00085 -0.00086 -0.00078 -0.00090 -0.00091 -0.00082 -0.00091 -0.00087 -0.00092 -0.00101 -0.00097 -0.00074 -0.00082 -0.00079 0.00098 0.00111 0.00115 0.00113 0.00125 0.00130 0.00119 0.00132 0.00136 -0.00013 -0.00002 0.00012 0.00007 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00002 -0.00002 0.00011 0.00007 -0.00006 -0.00011 -0.00001 -0.00003 0.00002 -0.00001 0.00006 -0.00003 -0.00001 0.00010 -0.00018 -0.00008 0.00002 0.00015 0.00000 -0.00002 -0.00004 0.00011 0.00002 -0.00006 -0.00001 0.00000 0.00005 0.00015 -0.00007 -0.00011 -0.00001 -0.00015 -0.00015 -0.00026 -0.00045 -0.00038 -0.00038 -0.00008 -0.00012 -0.00013 0.00001 -0.00003 -0.00004 -0.00008 -0.00013 -0.00014 -0.00018 -0.00017 0.00001 -0.00018 -0.00017 0.00001 -0.00002 0.00000 0.00018 0.00024 0.00024 0.00021 0.00024 0.00025 0.00021 0.00024 0.00025 0.00021 0.00029 0.00035 0.00024 0.00014 0.00020 0.00009 0.00025 0.00032 0.00020 -0.00033 -0.00032 -0.00046 -0.00038 -0.00037 -0.00050 -0.00041 -0.00040 -0.00054 -0.00070 0.00004 0.00013 0.00006 0.00010 0.00022 0.00000 0.00006 0.00000 -0.00011 0.00003 -0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00024 0.00004 0.00019 -0.00003 0.00040 -0.00017 -0.00026 -0.00016 0.00000 0.00010 -0.00007 0.00013 -0.00008 -0.00006 0.00002 -0.00027 -0.00013 0.00012 0.00018 0.00006 0.00002 0.00004 -0.00006 0.00007 -0.00012 0.00004 -0.00002 0.00015 0.00001 -0.00004 -0.00007 -0.00002 -0.00039 -0.00028 -0.00031 -0.00075 -0.00055 -0.00060 0.00048 0.00030 0.00034 0.00043 0.00025 0.00029 0.00003 -0.00015 -0.00011 0.00026 0.00023 0.00043 0.00016 0.00013 0.00032 0.00063 0.00060 0.00080 -0.00059 -0.00071 -0.00075 -0.00049 -0.00061 -0.00064 -0.00054 -0.00066 -0.00069 -0.00053 -0.00056 -0.00063 -0.00078 -0.00080 -0.00087 -0.00049 -0.00051 -0.00058 0.00065 0.00079 0.00069 0.00075 0.00089 0.00079 0.00077 0.00091 0.00081 3.59875 2.62162 2.77276 1.88694 2.93385 2.91721 2.08733 2.92471 2.09809 2.94427 2.08845 2.08382 2.96611 2.08742 2.08307 2.08448 2.08918 1.68490 1.87133 1.98391 1.94037 1.87455 1.81123 1.92088 1.93359 1.94324 1.87166 1.92023 1.80401 1.94870 1.97236 1.79616 1.91125 1.96411 1.92138 1.97546 1.89372 1.85723 1.92974 1.88920 1.94237 1.96233 1.88272 1.84958 1.94078 1.92365 1.95173 1.92654 1.87241 -1.29314 2.95403 0.83607 0.75421 2.71589 -1.41578 -0.80155 -2.80558 1.35229 1.30856 -0.69547 -2.82079 -2.90487 1.37429 -0.75103 2.85258 0.80939 -1.29832 0.71342 -1.32978 2.84570 -1.34756 2.89243 0.78472 -1.65247 2.51917 0.46045 0.40231 -1.70923 2.51523 2.51165 0.40011 -1.65862 -0.45617 -2.58063 1.62840 1.57982 -0.54463 -2.61879 -2.58078 1.57795 -0.49620 0.03229 2.14971 -2.05040 2.13572 -2.03005 0.05304 -2.03309 0.08433 2.16741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000013 0.001411 0.000393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.516977e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 3 16 4 17 4 5 8 6 9 7 10 11 7 12 13 14 15 1.9047 1.3873 1.4672 0.9985 1.5525 1.5436 1.1046 1.5477 1.1103 1.5581 1.1051 1.1027 1.5696 1.1046 1.1023 1.1031 1.1055 -DE/DX = -0.0001|-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 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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 10 4 4 4 7 7 12 5 5 5 6 6 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 16 17 4 5 8 5 8 8 3 6 9 6 9 9 7 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 96.524 107.217 113.6587 111.177 107.3809 103.7853 110.0732 110.796 111.3394 107.2328 110.0249 103.3548 111.6572 113.0114 102.9109 109.5221 112.5426 110.0801 113.1753 108.4988 106.4104 110.564 108.2464 111.2855 112.4399 107.8693 105.9743 111.1902 110.217 111.8281 110.3866 107.2823 -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 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 16 16 16 17 17 17 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 2 2 2 3 3 3 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 5 8 3 6 9 2 6 9 2 6 9 2 6 9 7 10 11 7 10 11 7 10 11 7 12 13 7 12 13 7 12 13 6 14 15 6 14 15 6 14 15 5 14 15 5 14 15 5 14 -74.0691 169.2693 47.9212 43.2561 155.6404 -81.0836 -45.953 -160.7653 77.4612 74.9501 -39.8622 -161.6358 -166.4383 78.7494 -43.0242 163.4257 46.361 -74.413 40.8669 -76.1978 163.0282 -77.2458 165.6895 44.9154 -94.6458 144.3785 26.4244 23.0788 -97.897 144.1489 143.9378 22.962 -94.992 -26.1063 -147.8271 93.3364 90.5618 -31.159 -149.9955 -147.8398 90.4394 -28.3971 1.8127 123.1236 -117.5186 122.3247 -116.3644 2.9933 -116.5317 4.7792 -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 0 108.1179 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:17SOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.624139 0.000000 1.822626 2.462719 0.000000 2.700597 1.433737 1.549775 0.000000 2.779731 3.394722 1.531381 2.479945 0.000000 3.806649 2.359009 2.485640 1.539772 2.460253 0.000000 3.945824 3.490897 2.453023 2.466991 1.541345 1.535830 0.000000 2.438325 3.272173 1.109373 2.200193 2.189366 3.207177 3.062772 0.000000 3.386737 2.076081 2.211262 1.108540 3.307450 2.222094 3.189368 2.351100 0.000000 2.718460 3.584603 2.194013 3.079180 1.108295 2.990259 2.180683 3.036154 4.068872 0.000000 3.389543 4.406028 2.195612 3.374375 1.101935 3.385200 2.201206 2.370898 4.013331 1.767640 0.000000 4.766821 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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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|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 0.74103 1.22739 0.97692 1.00939 1.07037 0.88787 1.79123 1.80096 1.80528 0.21220 0.21085 0.21061 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-4.0452 -12.9413 13.0746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1179 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:17SOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.118140 0.000000 1.904746 2.494120 0.000000 2.900257 1.467212 1.552472 0.000000 2.852199 3.012339 1.543602 2.436169 0.000000 4.174215 2.427630 2.432150 1.547656 2.497510 0.000000 4.157789 3.233742 2.425929 2.496322 1.558097 1.569641 0.000000 2.470850 3.432088 1.104567 2.192567 2.193963 2.823827 2.810076 0.000000 3.280411 2.121561 2.217000 1.110264 3.417249 2.229652 3.417654 2.461230 0.000000 2.907109 2.798085 2.178109 2.796473 1.105141 2.999966 2.198041 3.090142 3.861796 0.000000 3.204030 4.076927 2.214455 3.421439 1.102721 3.430874 2.235174 2.485291 4.296857 1.791829 0.000000 4.818122 3.317848 3.007335 2.194632 3.272504 1.104619 2.223238 3.008516 2.404788 3.970772 4.032456 0.000000 4.863969 2.418529 3.318091 2.163018 3.240040 1.102313 2.236018 3.866004 2.782182 3.434163 4.239639 1.783965 0.000000 4.902796 3.634089 3.352459 3.279630 2.210628 2.228913 1.103055 3.873029 4.265187 2.401280 2.795937 2.951620 2.402067 0.000000 4.755531 4.214403 2.956880 3.228209 2.200103 2.212468 1.105549 2.935624 3.955293 3.065798 2.426954 2.356384 2.990003 1.778633 0.000000 1.387284 3.620326 2.480539 3.171276 3.838516 4.585216 4.902172 2.605148 3.061330 4.111458 4.202924 4.981481 5.325469 5.790823 5.370773 0.000000 2.483398 0.998493 2.531783 2.004234 3.216816 3.255343 3.847065 3.508079 2.506308 2.882078 4.164866 4.115780 3.392095 4.297216 4.802899 3.026993 0.000000 3.4859226 1.6347970 1.2994892 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 10616 LenC2= 2162 LenP2D= 7789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.77D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -669.177444940855 -669.188867480852 -0.011422539998 -669.338697117314 -0.149829636461 -669.342034330584 -0.003337213270 -669.348140959498 -0.006106628914 -669.348269893774 -0.000128934276 -669.348285326764 -0.000015432991 -669.348285765544 -0.000000438779 -669.348295957996 -0.000010192452 -669.348296082766 -0.000000124769 -669.348296064420 0.000000018346 -669.348296094327 -0.000000029907 -669.348296094581 -0.000000000254 -669.348296094622 -0.000000000040 -669.348296094612 0.000000000010 -669.348296095 15 6.673112735603e+02 -2.369354094989e+03 6.376877569607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12749085. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.91838235e-02 -5.34929782e-01 9.21719790e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024498423 0.020320710 -0.017301954 0.005463684 0.024729410 -0.014279370 0.007156675 -0.013661477 0.014697295 0.011155524 0.003275394 0.004996020 0.005877354 -0.011490701 -0.007385464 0.006830714 0.001284895 -0.000963660 0.009357994 -0.008349418 0.000860691 -0.000036281 0.001804273 -0.003531034 0.000815741 -0.004791345 0.002285326 -0.001505734 0.003669903 0.003129409 -0.000834007 -0.002314793 0.000722609 0.001904090 0.000586085 0.001829424 -0.004883190 -0.001113036 0.003817693 0.001059535 -0.001010784 -0.000489625 0.000054115 -0.000664539 0.002227954 -0.010111722 -0.014897074 0.006877192 -0.007806071 0.002622497 0.002507492 0.024729410 0.008605917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.365990659939 -669.366071837204 -0.000081177265 -669.366070996732 0.000000840472 -669.366072528089 -0.000001531357 -669.366022142321 0.000050385768 -669.366022224280 -0.000000081959 -669.366022211706 0.000000012574 -669.366022240780 -0.000000029074 -669.366022241470 -0.000000000690 -669.366022241505 -0.000000000035 -669.366022241492 0.000000000014 -669.366022241 11 6.668926098619e+02 -2.351946153534e+03 6.290629212034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12749004. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 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 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 -88.090105 -18.746742 -9.951417 -9.941737 -9.901027 -9.897031 -9.893532 -7.692005 -5.715034 -5.710391 -5.701038 -0.918796 -0.765083 -0.697436 -0.642078 -0.615312 -0.517246 -0.507468 -0.450438 -0.436138 -0.423267 -0.390594 -0.350922 -0.334730 -0.326310 -0.305704 -0.302370 -0.293475 -0.282186 -0.266033 -0.219123 -0.209648 -0.008379 0.009185 0.068772 0.098276 0.104219 0.109267 0.120060 0.128780 0.134852 0.155834 0.161332 0.176537 0.200167 0.217697 0.231046 0.251991 0.263502 0.280404 0.292392 0.300084 0.317372 0.333342 0.352269 0.374735 0.404978 0.427036 0.429230 0.443612 0.449779 0.463501 0.494030 0.529734 0.551961 0.599346 0.634575 0.680471 0.686203 0.754567 0.844792 0.900705 0.914422 0.933060 0.955673 0.988990 1.010700 1.026444 1.042681 1.062557 1.102564 1.132954 1.170605 1.244923 1.315657 1.445435 1.701851 5.124977 5.141981 5.174453 7.365503 22.443639 22.583893 22.592499 22.643033 22.669676 41.520791 191.598348 121.096165 29.118458 15.960565 15.958153 15.957962 15.958711 15.957342 18.391356 17.451909 17.459321 17.472382 2.472008 1.520570 1.845454 1.514773 1.780725 1.367936 1.537530 1.015651 1.443311 1.182991 1.108446 1.529290 1.239350 1.392970 1.413527 1.325053 1.626484 1.304765 1.978526 1.919380 2.145242 1.720980 1.833881 1.578619 1.130213 1.328086 1.204291 1.234321 1.389499 1.189356 1.427723 1.278292 1.683141 1.410248 1.472078 1.389835 1.156363 1.428982 1.270691 1.590876 1.171873 1.302525 1.161916 2.027713 1.371973 1.812523 2.674272 2.778008 2.275556 2.311803 2.289799 2.153716 2.199660 2.073696 2.296017 2.336446 2.350231 2.580224 2.800451 2.734062 2.775114 2.615821 3.012856 3.064285 3.085875 2.919836 3.069032 2.834181 2.630350 2.672290 2.646177 2.567439 2.829009 2.825517 2.859815 4.908270 13.852122 13.884578 13.873785 29.699034 57.418807 57.409273 57.412170 57.372133 57.371759 105.850090 495.139459 6.668926098619D+02 PT848.900S Thu Jan 4 20:10:06 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C H H H H H H H H H H 0.006626 -0.427354 -0.585028 -0.067273 -0.371858 -0.450947 -0.440997 0.289610 0.226858 0.245734 0.224443 0.226611 0.249929 0.226858 0.210582 0.083885 0.352322 0.00000 -9.89703 -9.89353 -7.69200 -5.71503 -5.71039 -5.70104 -0.91880 -0.76508 -0.69744 -0.64208 -0.61531 -0.51725 -0.50747 -0.45044 -0.43614 -0.42327 -0.39059 -0.35092 -0.33473 -0.32631 -0.30570 -0.30237 -0.29347 -0.28219 -0.26603 -0.21912 -0.20965 -0.00838 0.00919 0.06877 0.09828 0.10422 0.10927 0.12006 0.12878 0.13485 0.15583 0.16133 0.17654 0.20017 0.21770 0.23105 0.25199 0.26350 0.28040 0.29239 0.30008 0.31737 0.33334 0.35227 0.37474 0.40498 0.42704 0.42923 0.44361 0.44978 0.46350 0.49403 0.52973 0.55196 0.59935 0.63457 0.68047 0.68620 0.75457 0.84479 0.90071 0.91442 0.93306 0.95567 0.98899 1.01070 1.02644 1.04268 1.06256 1.10256 1.13295 1.17060 1.24492 1.31566 1.44544 1.70185 5.12498 5.14198 5.17445 7.36550 22.44364 22.58389 22.59250 22.64303 22.66968 41.52079 191.59835 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 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 -88.09011 -18.74674 -9.95142 -9.94174 -9.90103 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-0.04589 -0.04573 -0.81509 0.08594 -0.66587 0.25009 -0.19015 -0.77338 0.13211 0.81965 0.25535 0.54168 0.10805 0.02647 -0.28407 0.26367 -0.04167 0.14541 -0.26375 0.05808 -0.01212 -0.06100 -0.44563 0.09484 -0.00946 0.00517 -0.02924 0.31252 0.05473 -0.09567 0.05962 -0.26733 0.18342 0.79335 0.39954 0.45338 0.01917 -0.00134 -0.57529 -0.67899 -1.26010 0.07441 -0.85132 0.35774 -0.80156 -0.25466 1.19516 -0.00855 0.39783 -0.33948 -0.38828 0.16910 0.26880 0.22542 0.14589 -0.17370 -0.09744 -0.01608 -0.23200 -0.00766 -0.02669 0.03248 0.00160 0.01949 -0.03929 -0.04639 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|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 0.74104 1.22737 0.97732 1.00914 1.06777 0.90603 1.79167 1.80856 1.79580 0.21250 0.21008 0.21123 0.60705 0.82096 0.66913 0.44564 0.94313 0.59141 1.13237 0.85945 0.94516 0.92262 1.07497 1.23210 1.12692 0.29971 0.47072 0.38639 1.17448 0.81402 0.71815 0.73806 0.75884 0.89034 0.91588 0.09256 0.15730 0.27692 1.17450 0.81410 0.74354 0.53551 0.88140 0.83193 0.81043 0.07343 0.10238 0.06882 1.17431 0.81426 0.72611 0.60886 0.84404 0.91274 0.89674 0.05796 0.19548 0.14470 1.17431 0.81423 0.72776 0.61657 0.86365 0.88064 0.91415 0.10783 0.12916 0.22211 1.17432 0.81428 0.72558 0.61756 0.86706 0.86908 0.91090 0.11769 0.12231 0.20238 0.51255 0.21770 0.51876 0.26263 0.51067 0.25624 0.51429 0.25172 0.51525 0.26239 0.50973 0.24596 0.51493 0.26624 0.51601 0.26587 0.49289 0.39813 0.47789 0.18454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C H H H H H H H H H H -0.035823 -0.450410 -0.536555 -0.036041 -0.375203 -0.450401 -0.421165 0.269748 0.218609 0.233088 0.233983 0.222362 0.244314 0.218822 0.218119 0.108979 0.337573 0.00000 8.25434579e-02 -4.69407868e-01 8.18182319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2098 -1.1931 2.0796 2.4067 -50.5565 -54.8504 -48.7073 -4.0622 -2.1812 1.7916 0.8149 -3.4790 2.6641 -4.0622 -2.1812 1.7916 54.9733 -7.4864 -2.1903 16.3042 11.6784 6.1127 14.4751 0.3363 1.5215 0.5831 -824.0747 -365.9787 -149.0823 -22.2974 -26.1750 -10.3754 -9.9440 1.1602 -11.8979 -198.8413 -152.6872 -83.5341 -4.4828 6.0987 -3.4079 0 -669.3660222 6.042E-9 3.546E-5 0.6058788,-2.5865384,1.9806596,-3.0201803,-1.6216776,1.3320093 C01 [X(C5H10O1S1)] 0.0825435 -0.4694079 0.8181823 @ 0.000095704 -0.000004072 0.000016043 0.000011743 0.000044326 -0.000024900 -0.000187905 0.000014680 -0.000011872 0.000044870 -0.000037648 0.000031658 0.000077510 -0.000039022 -0.000016424 0.000011951 -0.000005836 0.000012963 -0.000020274 -0.000009696 -0.000008257 0.000023697 0.000010880 0.000003982 0.000001595 -0.000002569 0.000000666 -0.000016209 0.000019713 -0.000001203 -0.000018072 0.000012964 0.000004368 -0.000000675 -0.000002515 0.000002018 0.000003308 -0.000010373 -0.000003160 0.000006081 0.000002247 0.000004432 0.000001148 0.000005949 -0.000000044 -0.000007065 0.000005385 0.000003055 -0.000027405 -0.000004413 -0.000013323 108.1179 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:17SOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000230093 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.1179 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:17SOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7271.inp" -scrdir="/scratch/" chk=000230093-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 000230093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 (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| 0.000211 0.000068 0.107444 0.041938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328303e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 386.6246196664 98 220 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1179 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:17SOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.118139 0.000000 1.904745 2.494120 0.000000 2.900256 1.467213 1.552471 0.000000 2.852198 3.012339 1.543601 2.436169 0.000000 4.174214 2.427631 2.432150 1.547656 2.497510 0.000000 4.157789 3.233742 2.425930 2.496322 1.558098 1.569641 0.000000 2.470850 3.432089 1.104568 2.192567 2.193963 2.823827 2.810076 0.000000 3.280410 2.121562 2.216999 1.110263 3.417248 2.229652 3.417654 2.461230 0.000000 2.907109 2.798085 2.178109 2.796474 1.105141 2.999966 2.198042 3.090143 3.861796 0.000000 3.204030 4.076927 2.214456 3.421439 1.102721 3.430874 2.235174 2.485291 4.296857 1.791830 0.000000 4.818122 3.317849 3.007335 2.194632 3.272503 1.104620 2.223238 3.008517 2.404788 3.970772 4.032457 0.000000 4.863969 2.418530 3.318091 2.163018 3.240040 1.102313 2.236017 3.866004 2.782182 3.434163 4.239640 1.783965 0.000000 4.902796 3.634090 3.352459 3.279630 2.210628 2.228913 1.103055 3.873029 4.265187 2.401280 2.795938 2.951619 2.402066 0.000000 4.755530 4.214404 2.956881 3.228209 2.200103 2.212468 1.105549 2.935624 3.955293 3.065799 2.426954 2.356383 2.990003 1.778633 0.000000 1.387284 3.620326 2.480539 3.171276 3.838516 4.585215 4.902172 2.605147 3.061330 4.111458 4.202923 4.981481 5.325469 5.790823 5.370772 0.000000 2.483398 0.998493 2.531782 2.004234 3.216816 3.255343 3.847065 3.508079 2.506309 2.882078 4.164866 4.115780 3.392095 4.297216 4.802899 3.026993 0.000000 C5H10OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1179 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:17SOCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s3;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;; 3.4859226 1.6347974 1.2994894 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= 2211 NPrTT= 10616 LenC2= 2162 LenP2D= 7789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.77D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -669.201206530222 -669.213418195388 -0.012211665166 -669.359774962711 -0.146356767323 -669.360443347784 -0.000668385074 -669.365867591110 -0.005424243326 -669.365984468918 -0.000116877808 -669.366000934377 -0.000016465459 -669.366001349465 -0.000000415088 -669.366025327084 -0.000023977618 -669.366025415946 -0.000000088862 -669.366025410459 0.000000005487 -669.366025421255 -0.000000010796 -669.366025421485 -0.000000000230 -669.366025421522 -0.000000000037 -669.366025421526 -0.000000000003 -669.366025422 15 6.668925797741e+02 -2.351946176555e+03 6.290629516935e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12749168. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12744325. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 8.92D+01 3.86D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 7.23D+00 4.99D-01. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 2.27D-02 1.76D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 6.69D-06 3.23D-04. 24 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 3.90D-10 2.13D-06. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 2.93D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 231 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.355 -2.065 62.627 0.333 2.574 61.774 135.429 -2.757 96.829 2.604 2.397 109.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT311.300S Thu Jan 4 20:11:39 2018 -88.09011 -18.74673 -9.95142 -9.94174 -9.90103 -9.89704 -9.89353 -7.69201 -5.71504 -5.71039 -5.70104 -0.91879 -0.76509 -0.69744 -0.64208 -0.61531 -0.51725 -0.50747 -0.45043 -0.43614 -0.42327 -0.39059 -0.35092 -0.33473 -0.32631 -0.30571 -0.30237 -0.29347 -0.28219 -0.26603 -0.21912 -0.20964 -0.00838 0.00918 0.06877 0.09828 0.10422 0.10927 0.12006 0.12878 0.13485 0.15583 0.16133 0.17654 0.20017 0.21769 0.23105 0.25199 0.26350 0.28040 0.29239 0.30008 0.31736 0.33334 0.35227 0.37474 0.40499 0.42704 0.42923 0.44362 0.44978 0.46350 0.49403 0.52973 0.55197 0.59935 0.63456 0.68048 0.68620 0.75457 0.84479 0.90069 0.91443 0.93306 0.95568 0.98899 1.01069 1.02644 1.04269 1.06256 1.10257 1.13295 1.17061 1.24492 1.31566 1.44544 1.70186 5.12497 5.14195 5.17444 7.36549 22.44364 22.58389 22.59250 22.64303 22.66967 41.52080 191.59835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C H H H H H H H H H H -0.035779 -0.450453 -0.536805 -0.035818 -0.375203 -0.450381 -0.421242 0.269817 0.218570 0.233107 0.234003 0.222350 0.244310 0.218842 0.218149 0.108973 0.337561 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O C C C C C 0.073193 -0.112892 -0.266988 0.182752 0.091907 0.016279 0.015748 0.00000 8.00436153e-02 -3.93195982e-01 8.57612974e-01 8.73549405e+01 -2.06487075e+00 6.26265815e+01 3.32862730e-01 2.57423160e+00 6.17742600e+01 -25.2717 -6.1650 -0.0025 -0.0003 0.0015 14.1681 51.5715 138.3134 206.4973 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 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 49.1360 138.2620 206.3485 217.1648 276.6317 342.7899 410.7325 491.3444 586.7820 679.3538 746.5577 771.9261 813.2844 846.2013 884.7609 898.6218 960.3552 991.2384 996.1553 1058.6384 1114.0675 1145.1625 1178.4766 1192.6689 1231.2125 1233.3699 1271.7296 1288.0991 1307.3054 1309.5258 1328.7462 1355.5545 1454.1556 1459.8249 1481.4748 2424.0127 2965.2979 3005.3303 3016.9452 3025.8947 3040.4888 3066.7986 3088.8061 3099.1431 3427.6501 1.8616 2.9369 1.0683 6.2879 3.5258 4.1713 3.4128 1.1052 2.3080 2.8655 2.6714 1.8935 1.3728 2.2076 2.6127 2.3314 1.9065 1.8237 1.8173 2.7010 2.9620 1.2742 1.3074 1.2661 1.2225 1.2014 1.2780 1.2719 1.1926 1.4730 1.3404 1.5421 1.0791 1.0857 1.0923 1.0383 1.0853 1.0618 1.0615 1.0658 1.0859 1.1005 1.1032 1.1040 1.0646 0.0026 0.0331 0.0268 0.1747 0.1590 0.2888 0.3392 0.1572 0.4682 0.7792 0.8772 0.6648 0.5350 0.9314 1.2050 1.1092 1.0360 1.0557 1.0625 1.7835 2.1660 0.9845 1.0698 1.0611 1.0918 1.0767 1.2177 1.2433 1.2009 1.4882 1.3943 1.6695 1.3445 1.3632 1.4125 3.5944 5.6227 5.6501 5.6924 5.7497 5.9144 6.0982 6.2015 6.2474 7.3693 0.7331 3.2098 15.7982 2.3530 2.8182 8.6740 21.8571 132.8192 6.7048 5.1639 6.1405 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