Gaussian 09 GINC-KIMIK2063 CBGUSER 000137997 EM64L-G09RevD.01 11-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:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17962.inp" -scrdir="/scratch/" chk=000137997.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137997 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 2 3 5 4 6 7 9 8 10 11 12 13 14 15 16 17 18 1.4753 1.4626 1.3475 1.4627 1.3474 1.3391 1.0876 1.3391 1.0877 1.086 1.0868 1.086 1.0868 1.0852 1.0845 1.0851 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 7 2 2 8 1 1 11 2 2 13 3 3 15 4 4 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 5 4 6 6 7 9 9 8 10 10 11 12 12 13 14 14 15 16 16 17 18 18 123.9023 117.6478 118.4457 123.8922 117.664 118.439 125.6633 115.757 118.5056 125.6625 115.7571 118.5069 123.4171 122.0569 114.5178 123.4064 122.0672 114.5182 119.9586 122.7 117.3371 119.9676 122.6967 117.3314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 9 9 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 4 6 4 6 7 9 7 9 11 12 11 12 8 10 8 10 13 14 13 14 15 16 15 16 17 18 17 18 -41.5683 139.2436 139.1871 -40.0011 140.7532 -36.0535 -40.0078 143.1856 -2.7099 178.3882 178.003 -0.8988 140.8199 -35.9992 -39.9978 143.1831 -2.74 178.3623 178.0264 -0.8713 -178.4348 0.7905 -1.7077 177.5176 -178.4375 0.7837 -1.6977 177.5235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 108 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= 2289 LenP2D= 8450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.51D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00947 0.01260 0.01749 0.01969 0.02099 0.02127 0.02784 0.02784 0.02894 0.02895 0.02900 0.02925 0.03011 0.03712 0.14753 0.15857 0.15999 0.16000 0.16000 0.16000 0.16000 0.16030 0.16059 0.16230 0.20595 0.22000 0.24701 0.25000 0.25000 0.27008 0.35090 0.35148 0.35189 0.35208 0.35278 0.35312 0.35379 0.35389 0.35458 0.35543 0.36635 0.37572 0.38353 0.55574 0.57205 0.57409 0.60931 RFO step: Lambda=-8.85553312D-08. 1 2 3 0.00196995 0.00000163 0.00000000 0.00000071 0.00000010 0.00000010 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 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 2.84106 2.81483 2.58751 2.81483 2.58751 2.57312 2.07889 2.57312 2.07889 2.06965 2.06993 2.06965 2.06993 2.06985 2.07239 2.06985 2.07239 2.03440 2.11990 2.12887 2.03440 2.11990 2.12887 2.19467 2.01877 2.06967 2.19467 2.01877 2.06967 2.11841 2.11880 2.04598 2.11841 2.11880 2.04597 2.11709 2.12486 2.04112 2.11709 2.12486 2.04112 -0.64087 2.50677 2.50677 -0.62877 2.62591 -0.50185 -0.52176 2.63366 -0.08923 3.05010 3.05874 -0.08511 2.62596 -0.50180 -0.52172 2.63371 -0.08924 3.05011 3.05874 -0.08511 3.10779 -0.05004 -0.04800 3.07736 3.10779 -0.05003 -0.04800 3.07736 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00007 0.00002 0.00007 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00001 0.00007 -0.00007 -0.00001 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00006 0.00006 -0.00006 0.00006 0.00008 0.00010 0.00008 0.00010 0.00005 0.00011 0.00005 0.00011 0.00007 0.00005 0.00007 0.00005 -0.00011 0.00005 0.00006 -0.00011 0.00005 0.00006 0.00011 0.00002 -0.00012 0.00011 0.00001 -0.00012 0.00009 0.00005 -0.00014 0.00009 0.00005 -0.00014 -0.00009 0.00012 -0.00003 -0.00009 0.00012 -0.00003 -0.00107 -0.00130 -0.00130 -0.00153 -0.00009 -0.00003 0.00014 0.00020 0.00018 0.00016 -0.00005 -0.00008 -0.00009 -0.00003 0.00013 0.00020 0.00018 0.00016 -0.00005 -0.00008 0.00013 0.00004 0.00007 -0.00002 0.00013 0.00004 0.00007 -0.00002 0.00010 0.00007 -0.00007 0.00007 -0.00007 0.00005 -0.00003 0.00005 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00017 0.00030 -0.00013 -0.00017 0.00030 0.00000 0.00007 -0.00006 0.00000 0.00007 -0.00006 -0.00018 0.00002 0.00017 -0.00018 0.00002 0.00017 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00107 -0.00106 -0.00106 -0.00106 0.00053 0.00011 0.00053 0.00010 0.00023 0.00038 0.00024 0.00039 0.00052 0.00010 0.00052 0.00010 0.00023 0.00039 0.00024 0.00039 -0.00064 -0.00005 -0.00021 0.00039 -0.00064 -0.00005 -0.00021 0.00038 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00013 0.00007 0.00013 0.00007 0.00007 0.00009 0.00007 0.00009 0.00007 0.00005 0.00007 0.00005 -0.00024 -0.00012 0.00036 -0.00024 -0.00012 0.00036 0.00011 0.00008 -0.00019 0.00011 0.00008 -0.00019 -0.00009 0.00007 0.00003 -0.00009 0.00006 0.00003 -0.00008 0.00009 -0.00001 -0.00008 0.00009 -0.00001 -0.00214 -0.00236 -0.00236 -0.00258 0.00044 0.00008 0.00066 0.00030 0.00042 0.00055 0.00019 0.00031 0.00043 0.00007 0.00065 0.00029 0.00042 0.00054 0.00018 0.00031 -0.00051 -0.00001 -0.00014 0.00036 -0.00051 -0.00001 -0.00014 0.00036 2.84109 2.81484 2.58750 2.81484 2.58750 2.57325 2.07896 2.57325 2.07896 2.06973 2.07002 2.06973 2.07002 2.06992 2.07244 2.06992 2.07244 2.03416 2.11978 2.12922 2.03416 2.11978 2.12923 2.19478 2.01885 2.06948 2.19478 2.01885 2.06948 2.11832 2.11886 2.04600 2.11832 2.11886 2.04600 2.11701 2.12495 2.04112 2.11701 2.12495 2.04112 -0.64301 2.50441 2.50441 -0.63136 2.62636 -0.50176 -0.52110 2.63397 -0.08882 3.05065 3.05892 -0.08480 2.62639 -0.50173 -0.52107 2.63400 -0.08882 3.05065 3.05892 -0.08480 3.10728 -0.05004 -0.04814 3.07772 3.10728 -0.05004 -0.04814 3.07772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000024 0.006116 0.001970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.676213e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 2 3 5 4 6 7 9 8 10 11 12 13 14 15 16 17 18 1.5034 1.4895 1.3693 1.4895 1.3693 1.3616 1.1001 1.3616 1.1001 1.0952 1.0954 1.0952 1.0954 1.0953 1.0967 1.0953 1.0967 -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|-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 2 2 3 1 1 4 1 1 7 2 2 8 1 1 11 2 2 13 3 3 15 4 4 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 5 4 6 6 7 9 9 8 10 10 11 12 12 13 14 14 15 16 16 17 18 18 116.5626 121.4615 121.975 116.5625 121.4614 121.9752 125.7453 115.6668 118.5833 125.7456 115.6667 118.5831 121.376 121.3982 117.2257 121.3759 121.3983 117.2257 121.3005 121.7455 116.9478 121.3004 121.7457 116.9478 -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 = 0.0|-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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 9 9 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 4 6 4 6 7 9 7 9 11 12 11 12 8 10 8 10 13 14 13 14 15 16 15 16 17 18 17 -36.719 143.6276 143.6274 -36.026 150.4538 -28.7538 -29.8946 150.8978 -5.1127 174.7581 175.2526 -4.8766 150.4564 -28.7512 -29.8921 150.9003 -5.1128 174.7581 175.2526 -4.8764 178.0631 -2.8668 -2.7503 176.3198 178.0631 -2.8667 -2.7502 -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:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.475349 0.000000 1.462585 2.592871 0.000000 2.592864 1.462714 3.224066 0.000000 1.347487 2.416070 2.415031 3.687476 0.000000 2.416164 1.347355 3.687746 2.414948 2.845808 0.000000 2.493232 3.761447 1.339126 4.270689 2.989473 4.882531 0.000000 3.761651 2.493282 4.271304 1.339062 4.882419 2.989295 5.385244 0.000000 2.168963 2.850729 1.087563 3.251120 3.295829 3.888459 2.089534 4.010728 0.000000 2.850476 2.169159 3.250486 1.087663 3.887883 3.295825 4.009195 2.089573 3.432536 0.000000 2.146368 2.660990 3.433200 3.957674 1.085982 2.648558 4.047044 5.084919 4.245495 4.242114 0.000000 2.133374 3.430632 2.646309 4.635881 1.086768 3.897808 2.777751 5.853929 3.604694 4.716870 1.827550 0.000000 2.661038 2.146178 3.957975 3.433141 2.648632 1.086025 5.085288 4.046988 4.242555 4.245447 2.281910 3.580898 0.000000 3.430743 2.133362 4.636216 2.646293 3.897708 1.086770 5.853973 2.777487 4.717694 3.604829 3.580651 4.961641 1.827592 0.000000 3.464523 4.633347 2.102907 4.975388 4.042764 5.783905 1.085171 5.961279 2.400283 4.670530 5.112941 3.762127 6.015188 6.720022 0.000000 2.791398 4.122800 2.130354 4.709767 2.854948 5.177967 1.084458 5.943961 3.076066 4.337502 3.813146 2.429003 5.304053 6.172145 1.853239 0.000000 4.633523 3.464608 4.975929 2.102901 5.783713 4.042567 5.961092 1.085121 4.672040 2.400409 6.014739 6.719851 5.112842 3.761845 6.432754 6.521053 0.000000 4.123169 2.791370 4.710816 2.130307 5.178085 2.854685 5.944587 1.084510 4.339493 3.076145 5.303782 6.172468 3.813073 2.428470 6.521947 6.559294 1.853185 0.000000 3.3994875 1.3979151 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0.12908 0.73186 -1.30874 0.33556 -0.30678 -0.63755 -2.04366 0.38904 0.00023 0.90732 -0.79010 -0.46806 -0.69069 -0.49690 0.12571 -0.55615 0.29908 -0.02872 -0.44088 0.76912 -1.68216 -1.05109 -1.90939 -0.59277 0.63206 -0.87158 2.24873 -1.62814 -0.06656 -0.01676 0.05673 0.03501 -0.01608 0.02154 0.06585 -0.03485 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 1.17437 0.81395 0.76109 0.39663 0.90958 0.91778 0.78455 -0.16420 -0.08929 0.14491 1.17437 0.81395 0.76109 0.39659 0.90958 0.91783 0.78451 -0.16424 -0.08938 0.14501 1.17441 0.81402 0.76096 0.47933 0.89111 0.86251 0.86249 0.05553 0.13378 0.16220 1.17441 0.81402 0.76096 0.47933 0.89123 0.86253 0.86227 0.05544 0.13372 0.16229 1.17440 0.81410 0.75209 0.64081 0.94608 0.90948 0.77274 0.26688 0.18181 0.27193 1.17440 0.81410 0.75208 0.64082 0.94608 0.90957 0.77273 0.26684 0.18177 0.27197 1.17442 0.81423 0.75839 0.57202 0.88327 0.87286 0.86921 0.14306 0.24615 0.23904 1.17442 0.81423 0.75839 0.57198 0.88343 0.87294 0.86903 0.14294 0.24617 0.23912 0.51948 0.25106 0.51943 0.25116 0.51760 0.24595 0.51772 0.25305 0.51759 0.24602 0.51771 0.25303 0.51744 0.26378 0.51704 0.24824 0.51746 0.26374 0.51702 0.24832 0.0003 -0.2259 -0.0005 0.2259 -45.3786 -46.2080 -50.3571 -0.0025 -1.8986 -0.0011 1.9360 1.1066 -3.0426 -0.0025 -1.8986 -0.0011 -0.0144 3.4505 0.0070 -0.0011 -6.4259 -0.0021 0.0093 -3.4661 -0.0041 -5.6739 -999.1652 -428.8679 -107.0955 -0.0167 -25.8826 -0.0002 0.0000 8.1192 0.0000 -222.7534 -197.0548 -91.7186 -0.0001 9.9779 -0.0043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.503424 0.000000 1.489544 2.545947 0.000000 2.545944 1.489543 2.957198 0.000000 1.369253 2.506786 2.500738 3.736766 0.000000 2.506784 1.369253 3.736767 2.500740 3.020366 0.000000 2.538206 3.789570 1.361635 4.095588 3.066809 4.986425 0.000000 3.789578 2.538208 4.095612 1.361635 4.986428 3.066808 5.266927 0.000000 2.201925 2.722930 1.100099 2.818667 3.403971 3.867964 2.120755 3.666957 0.000000 2.722915 2.201924 2.818636 1.100100 3.867958 3.403979 3.666894 2.120752 2.830449 0.000000 2.153117 2.747945 3.502742 4.064924 1.095214 2.820821 4.134271 5.227955 4.324505 4.320153 0.000000 2.153471 3.511425 2.749971 4.647696 1.095361 4.075615 2.855211 5.925510 3.747998 4.638394 1.870023 0.000000 2.747941 2.153116 4.064923 3.502742 2.820819 1.095214 5.227956 4.134274 4.320146 4.324509 2.440747 3.774855 0.000000 3.511425 2.153472 4.647699 2.749978 4.075616 1.095361 5.925505 2.855206 4.638407 3.748017 3.774858 5.147363 1.870023 0.000000 3.527578 4.655531 2.145561 4.757903 4.138034 5.881358 1.095316 5.789849 2.457617 4.266138 5.215825 3.860855 6.164854 6.775157 0.000000 2.822869 4.198888 2.151292 4.644968 2.887731 5.318346 1.096662 5.922715 3.110803 4.148813 3.878526 2.431273 5.455114 6.296586 1.868447 0.000000 4.655533 3.527578 4.757916 2.145560 5.881357 4.138036 5.789834 1.095316 4.266196 2.457611 6.164850 6.775155 5.215829 3.860858 6.184477 6.466444 0.000000 4.198911 2.822877 4.645013 2.151294 5.318360 2.887727 5.922744 1.096662 4.148895 3.110803 5.455115 6.296605 3.878531 2.431247 6.466492 6.604083 1.868446 0.000000 3.1278461 1.4486916 1.0416089 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= 99 99 99 99 99 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 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= 2283 LenP2D= 8430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.71D-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 -310.135844822116 -310.206037137714 -0.070192315598 -310.302042444733 -0.096005307019 -310.299235521490 0.002806923244 -310.304675964424 -0.005440442935 -310.304778441543 -0.000102477118 -310.304787785470 -0.000009343928 -310.304834985840 -0.000047200370 -310.304835065697 -0.000000079857 -310.304835049078 0.000000016619 -310.304835089079 -0.000000040001 -310.304835091984 -0.000000002904 -310.304835091986 -0.000000000002 -310.304835092016 -0.000000000030 -310.304835092 14 3.090932489309e+02 -1.371130543929e+03 4.259706701366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13742902. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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. 1.16334257e-04 -8.88871891e-02 -2.04617707e-04 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 0.004122671 0.001672953 -0.008041244 -0.004127920 0.001479305 0.007931036 -0.020761546 -0.008966921 0.005702103 0.020876254 -0.008942859 -0.005730822 0.015847989 0.020046798 -0.009762862 -0.015864149 0.020196287 0.009827887 0.015141739 -0.007552491 -0.003188659 -0.015203792 -0.007530218 0.003263940 -0.003576797 -0.005706522 0.006277079 0.003562829 -0.005670677 -0.006217164 -0.005338846 0.002718104 -0.004017422 0.006583888 -0.000594297 0.004021482 0.005311997 0.002708379 0.004013125 -0.006573034 -0.000602854 -0.004025617 0.005968352 -0.004437702 0.002483503 0.002135342 0.002830114 -0.007043578 -0.005977320 -0.004464090 -0.002507734 -0.002127657 0.002816688 0.007014946 0.020876254 0.008603991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -310.315972204177 -310.316005659939 -0.000033455762 -310.316004718750 0.000000941188 -310.316053250686 -0.000048531936 -310.316053279471 -0.000000028785 -310.316053294196 -0.000000014725 -310.316053315299 -0.000000021103 -310.316053318175 -0.000000002877 -310.316053318278 -0.000000000103 -310.316053318308 -0.000000000030 -310.316053318309 -0.000000000001 -310.316053318 11 3.085695126045e+02 -1.363509199823e+03 4.224761609889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13741928. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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 -9.920286 -9.920165 -9.910512 -9.910498 -9.899450 -9.899443 -9.895658 -9.895646 -0.761575 -0.711262 -0.671566 -0.639774 -0.582857 -0.535138 -0.492238 -0.455192 -0.446228 -0.403715 -0.395457 -0.384168 -0.375931 -0.351170 -0.324932 -0.305194 -0.302173 -0.287675 -0.266195 -0.219287 -0.196174 -0.076642 -0.063204 0.006248 0.058084 0.106718 0.107441 0.119665 0.125537 0.134624 0.135790 0.158661 0.182123 0.184956 0.186941 0.190982 0.202780 0.224864 0.236639 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2.005164 2.043935 1.446386 1.676543 1.077012 1.598120 1.445955 1.819540 2.110933 2.735803 1.740749 3.106266 2.090982 2.162435 1.913593 2.417025 2.831012 1.784068 2.111579 3.027659 3.037762 2.977703 3.117734 3.087651 3.038180 2.922018 2.724100 2.576669 2.639957 2.550894 2.456148 2.506504 2.690490 2.795728 2.774928 2.833308 57.404364 57.394656 57.395389 57.393130 57.412642 57.406166 57.394710 57.378060 3.085695126045D+02 PT367.500S 2017-07-11T18:39:02.000+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 0.350631 0.350708 -0.196332 -0.196207 -0.730321 -0.730356 -0.572645 -0.572642 0.229464 0.229402 0.236448 0.229234 0.236393 0.229260 0.218775 0.234723 0.218803 0.234663 0.00000 -9.89944 -9.89566 -9.89565 -0.76158 -0.71126 -0.67157 -0.63977 -0.58286 -0.53514 -0.49224 -0.45519 -0.44623 -0.40372 -0.39546 -0.38417 -0.37593 -0.35117 -0.32493 -0.30519 -0.30217 -0.28767 -0.26620 -0.21929 -0.19617 -0.07664 -0.06320 0.00625 0.05808 0.10672 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-1.42690 -0.00816 0.29153 -1.07527 -0.43041 0.94513 -0.63174 1.43547 0.58165 -0.22455 1.16919 -0.68824 0.57956 -0.72403 0.36255 -0.20371 -0.50013 0.24929 -0.35533 -0.23737 0.87684 -1.67295 1.63742 -1.23797 -1.07925 0.46777 -1.08916 1.75006 1.60756 -0.07042 0.01390 0.05721 -0.02565 -0.02386 -0.02658 0.05676 -0.05257 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 1.17444 0.81398 0.76044 0.41606 0.89690 0.90496 0.77324 -0.13854 -0.09444 0.16401 1.17444 0.81398 0.76044 0.41606 0.89690 0.90498 0.77322 -0.13854 -0.09450 0.16407 1.17446 0.81405 0.76001 0.50216 0.89284 0.86921 0.82606 0.03971 0.11088 0.18449 1.17446 0.81405 0.76001 0.50216 0.89284 0.86924 0.82602 0.03972 0.11084 0.18451 1.17442 0.81414 0.74943 0.65266 0.93965 0.90473 0.76629 0.24712 0.18938 0.27255 1.17442 0.81414 0.74943 0.65266 0.93964 0.90476 0.76626 0.24710 0.18937 0.27256 1.17446 0.81426 0.75637 0.59443 0.88064 0.88411 0.83833 0.13670 0.24201 0.24379 1.17446 0.81426 0.75637 0.59443 0.88064 0.88415 0.83829 0.13670 0.24201 0.24380 0.51363 0.26024 0.51363 0.26024 0.51218 0.25895 0.51255 0.26273 0.51218 0.25895 0.51255 0.26274 0.51282 0.27046 0.51223 0.26382 0.51282 0.27047 0.51223 0.26382 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 0.328948 0.328949 -0.173863 -0.173860 -0.710358 -0.710358 -0.565096 -0.565097 0.226123 0.226122 0.228870 0.224711 0.228870 0.224710 0.216716 0.223949 0.216715 0.223948 0.00000 2.82773720e-06 -9.44472268e-02 1.12422894e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.2401 0.0000 0.2401 -44.8145 -45.5647 -51.7486 -0.0003 -2.1554 -0.0007 2.5614 1.8112 -4.3727 -0.0003 -2.1554 -0.0007 0.0022 -0.0665 0.0216 -0.0007 -5.8224 0.0069 0.0030 -3.0604 0.0049 -5.0973 -958.1030 -467.0043 -104.0553 -0.0122 -11.8278 -0.0033 0.0187 23.5793 0.0223 -225.2829 -195.9980 -100.4594 0.0027 14.0019 -0.0030 0 -310.3160533 2.51E-9 3.197E-5 1.9043711,1.3466094,-3.2509805,-0.0002053,-1.6024843,-0.0005212 C01 [X(C8H10)] 0.0000028 -0.0944472 0.0000112 @ 0.000082381 0.000036342 0.000007266 -0.000082204 0.000036553 -0.000007326 -0.000105097 0.000009390 0.000022983 0.000104996 0.000008737 -0.000023375 -0.000026098 -0.000008073 -0.000013990 0.000026145 -0.000007832 0.000014191 0.000035807 -0.000020428 -0.000036929 -0.000035824 -0.000020233 0.000037154 0.000005838 -0.000020223 0.000018589 -0.000005855 -0.000019926 -0.000018440 -0.000028314 0.000016134 -0.000003882 0.000026423 -0.000009354 -0.000012202 0.000028195 0.000016117 0.000003864 -0.000026421 -0.000009422 0.000012121 0.000012516 -0.000014758 0.000011520 0.000008071 0.000010942 -0.000017143 -0.000012591 -0.000014863 -0.000011517 -0.000007968 0.000010897 0.000017116 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000137997 EM64L-G09RevD.01 11-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:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12206.inp" -scrdir="/scratch/" chk=000137997-Freq.chk nprocshared=8 mem=21GB #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 000137997 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| 0.000108 0.000035 0.009674 0.003077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.688192e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 322.1474697499 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:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.503424 0.000000 1.489543 2.545947 0.000000 2.545944 1.489542 2.957199 0.000000 1.369253 2.506785 2.500737 3.736765 0.000000 2.506785 1.369253 3.736768 2.500740 3.020366 0.000000 2.538206 3.789570 1.361635 4.095588 3.066809 4.986425 0.000000 3.789578 2.538208 4.095612 1.361635 4.986428 3.066808 5.266927 0.000000 2.201925 2.722931 1.100100 2.818668 3.403971 3.867965 2.120754 3.666958 0.000000 2.722915 2.201924 2.818637 1.100100 3.867957 3.403979 3.666894 2.120753 2.830450 0.000000 2.153117 2.747945 3.502742 4.064924 1.095214 2.820822 4.134271 5.227955 4.324506 4.320153 0.000000 2.153471 3.511426 2.749971 4.647695 1.095361 4.075616 2.855211 5.925510 3.747998 4.638394 1.870023 0.000000 2.747941 2.153115 4.064923 3.502742 2.820818 1.095214 5.227956 4.134274 4.320146 4.324509 2.440747 3.774855 0.000000 3.511425 2.153472 4.647699 2.749978 4.075615 1.095360 5.925505 2.855206 4.638408 3.748017 3.774857 5.147363 1.870022 0.000000 3.527578 4.655531 2.145561 4.757902 4.138034 5.881359 1.095316 5.789848 2.457616 4.266138 5.215825 3.860854 6.164853 6.775156 0.000000 2.822869 4.198889 2.151292 4.644967 2.887731 5.318346 1.096662 5.922715 3.110803 4.148813 3.878525 2.431272 5.455113 6.296585 1.868447 0.000000 4.655533 3.527578 4.757916 2.145560 5.881356 4.138036 5.789833 1.095315 4.266196 2.457611 6.164850 6.775154 5.215828 3.860858 6.184477 6.466444 0.000000 4.198911 2.822877 4.645014 2.151295 5.318359 2.887727 5.922744 1.096662 4.148896 3.110803 5.455115 6.296605 3.878531 2.431247 6.466492 6.604083 1.868446 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:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 3.1278461 1.4486914 1.0416089 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= 2283 LenP2D= 8430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.71D-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 -310.162684732536 -310.225823358110 -0.063138625574 -310.310341852081 -0.084518493971 -310.309049425790 0.001292426290 -310.315900323583 -0.006850897793 -310.315949510413 -0.000049186830 -310.315955980454 -0.000006470042 -310.315957293957 -0.000001313502 -310.316032424239 -0.000075130283 -310.316032484018 -0.000000059778 -310.316032479150 0.000000004868 -310.316032485483 -0.000000006333 -310.316032485875 -0.000000000392 -310.316032485886 -0.000000000011 -310.316032485891 -0.000000000005 -310.316032486 15 3.085696258701e+02 -1.363509451002e+03 4.224763228959e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13742296. IVT= 50154 IEndB= 50154 NGot= 2818572288 MDV= 2805768360 LenX= 2805768360 LenY= 2805757919 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13738284. 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= 2.43D+02 9.97D+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= 4.21D+01 1.53D+00. 54 vectors produced by pass 2 Test12= 3.61D-15 1.75D-09 XBig12= 1.83D-01 1.03D-01. 54 vectors produced by pass 3 Test12= 3.61D-15 1.75D-09 XBig12= 2.97D-05 8.76D-04. 27 vectors produced by pass 4 Test12= 3.61D-15 1.75D-09 XBig12= 5.32D-09 1.13D-05. 3 vectors produced by pass 5 Test12= 3.61D-15 1.75D-09 XBig12= 3.57D-13 7.41D-08. 1 vectors produced by pass 6 Test12= 3.61D-15 1.75D-09 XBig12= 1.93D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 247 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.570 0.000 101.483 -10.679 0.000 49.084 205.605 0.000 202.113 -32.686 0.000 78.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT247.800S 2017-07-11T18:39:37.000+02:00 -9.92028 -9.92016 -9.91051 -9.91049 -9.89945 -9.89944 -9.89565 -9.89564 -0.76157 -0.71126 -0.67156 -0.63977 -0.58285 -0.53514 -0.49224 -0.45519 -0.44622 -0.40371 -0.39546 -0.38417 -0.37593 -0.35117 -0.32493 -0.30519 -0.30217 -0.28767 -0.26619 -0.21928 -0.19617 -0.07664 -0.06320 0.00625 0.05809 0.10672 0.10744 0.11967 0.12554 0.13463 0.13579 0.15866 0.18213 0.18496 0.18694 0.19098 0.20278 0.22487 0.23664 0.25440 0.26359 0.26617 0.30077 0.30795 0.32625 0.32910 0.34835 0.35981 0.36553 0.36706 0.39201 0.39530 0.40132 0.42944 0.43769 0.48301 0.49883 0.50387 0.51702 0.52034 0.52245 0.54241 0.57526 0.63866 0.66810 0.71370 0.78252 0.85459 0.88886 0.89589 0.92455 0.93380 0.96784 1.05920 1.08719 1.09149 1.16570 1.16926 1.19111 1.21008 1.22113 1.24646 1.32537 1.36164 22.30892 22.49066 22.53545 22.57818 22.66142 22.67124 22.69198 22.71127 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 0.329028 0.329029 -0.173939 -0.173936 -0.710365 -0.710365 -0.565079 -0.565079 0.226132 0.226131 0.228867 0.224702 0.228866 0.224702 0.216710 0.223943 0.216710 0.223942 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 0.329028 0.329029 0.052193 0.052195 -0.256796 -0.256796 -0.124426 -0.124428 0.00000 -9.98983015e-07 -9.45217053e-02 1.27345299e-06 1.16570071e+02 -6.46535049e-05 1.01483291e+02 -1.06793828e+01 4.14683596e-05 4.90842360e+01 -9.5656 -9.4547 -7.9645 -0.0009 -0.0008 -0.0007 67.2504 88.1916 101.2543 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 67.2401 88.1727 101.2488 196.5186 265.3325 315.4564 334.4547 373.2228 441.5769 519.6064 572.0772 660.5621 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