Gaussian 09 GINC-KIMIK2081 CBGUSER 000251164 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,11,14,12,13,9,10,7,8,5,6,3,2,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18692.inp" -scrdir="/scratch/" chk=000251164.chk nprocshared=4 mem=3GB #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 000251164 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 15 4 11 3 4 5 7 8 6 9 16 10 17 12 18 13 19 10 20 21 15 22 23 14 24 14 25 26 27 28 29 1.373 1.465 1.4761 1.4212 1.3989 1.4054 1.4053 1.4011 1.4006 1.0914 1.3986 1.084 1.3971 1.0881 1.3962 1.0903 1.395 1.0869 1.0898 1.5159 1.1033 1.1031 1.3983 1.0884 1.3989 1.0883 1.0874 1.0953 1.0986 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 3 3 4 2 2 7 1 1 2 2 2 9 4 4 10 3 3 12 3 3 13 5 5 10 6 6 9 1 1 1 15 15 22 7 7 14 8 8 14 12 12 13 11 11 11 27 27 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 4 5 5 7 8 8 2 6 6 9 16 16 10 17 17 12 18 18 13 19 19 10 20 20 9 21 21 15 22 23 22 23 23 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29 118.4548 121.9202 120.3652 117.7146 120.0234 120.508 119.4651 114.0477 124.3829 121.5673 121.2263 119.2961 119.4769 118.9591 121.4439 119.5964 120.0861 119.986 119.9245 120.1387 119.4466 120.4081 119.9555 119.7797 120.2648 120.5702 119.3985 120.0311 102.8431 108.5162 108.3815 112.8245 112.945 110.8559 120.262 119.7883 119.9496 120.2362 119.825 119.9388 119.8072 120.1022 120.0902 111.4904 111.4259 111.0062 108.2548 108.1495 106.3041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 11 11 4 4 4 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 7 7 1 1 2 2 2 2 16 16 4 4 17 17 3 3 18 18 3 3 19 19 5 5 20 20 1 1 1 22 22 22 23 23 23 7 7 24 24 8 8 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 4 4 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 2 6 15 22 23 7 8 7 8 1 6 1 6 9 16 9 16 12 18 12 18 13 19 13 19 10 17 10 17 10 20 10 20 9 21 9 21 14 24 14 24 14 25 14 25 6 21 6 21 27 28 29 27 28 29 27 28 29 13 26 13 26 12 26 12 26 174.7516 -5.7661 -177.3806 -57.649 62.8106 -132.3965 48.2897 47.7075 -131.6063 -1.4152 179.0862 178.4835 -1.0151 -179.4801 0.824 0.6196 -179.0763 -178.7129 1.9658 0.6081 -178.7133 178.5718 -2.36 -0.7458 178.3224 -178.7191 0.9952 0.7261 -179.5596 0.0497 -179.9269 179.745 -0.2316 -0.0237 179.8386 -179.7434 0.1189 -0.0252 -179.9155 179.2966 -0.5937 0.301 -179.7833 -178.7581 1.1576 -0.3609 179.7777 179.6156 -0.2458 176.4546 -62.4717 55.8051 59.753 -179.1732 -60.8965 -66.9468 54.127 172.4037 -0.4242 179.7929 179.466 -0.317 0.2861 -179.9309 -179.6295 0.1535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6560 LenP2D= 22133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.39D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00827 0.00835 0.01692 0.01787 0.01935 0.02018 0.02022 0.02071 0.02077 0.02085 0.02090 0.02100 0.02105 0.02107 0.02114 0.02117 0.02120 0.02123 0.02130 0.02138 0.02560 0.05461 0.05567 0.05751 0.05909 0.10894 0.13455 0.14986 0.15744 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16008 0.16023 0.16030 0.16200 0.21174 0.21986 0.22004 0.22162 0.22620 0.23036 0.23529 0.24992 0.25219 0.26811 0.30877 0.33220 0.33329 0.33652 0.33741 0.33904 0.34304 0.34653 0.34693 0.34847 0.35007 0.35024 0.35042 0.35115 0.35207 0.35555 0.36270 0.36877 0.41090 0.41574 0.41732 0.43924 0.44890 0.44967 0.45511 0.45669 0.45939 0.46046 0.48317 0.49656 0.51553 RFO step: Lambda=-2.83459325D-07. 1 2 3 0.00128589 0.00000154 0.00000000 0.00000074 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D60 D61 D62 D63 D64 D65 D66 2.65694 2.78922 2.82365 2.70828 2.68349 2.69053 2.68826 2.67817 2.66745 2.07050 2.66835 2.06654 2.66705 2.07152 2.66672 2.06503 2.66553 2.06889 2.07054 2.88538 2.09662 2.09708 2.67171 2.07115 2.67272 2.07136 2.07088 2.08888 2.08502 2.08432 2.06501 2.15339 2.08475 2.04500 2.08800 2.13564 2.05883 2.03481 2.13979 2.10842 2.13640 2.06267 2.08370 2.09966 2.10328 2.08024 2.11532 2.08293 2.08451 2.10941 2.08155 2.09222 2.08264 2.09650 2.10399 2.09424 2.08599 2.10294 1.86248 1.90929 1.91330 1.94247 1.94055 1.89544 2.09761 2.08933 2.09620 2.10395 2.08595 2.09329 2.08121 2.10091 2.10105 1.92001 1.93342 1.92960 1.89319 1.89586 1.89082 3.04224 -0.08020 -3.08884 -0.98553 1.09109 -2.46970 0.71329 0.66151 -2.43869 0.00590 3.12872 -3.12552 -0.00271 -3.12931 0.04321 0.00253 -3.10813 -3.09626 0.07681 0.00574 -3.10437 3.09130 -0.04930 -0.00955 3.13304 3.12371 -0.01658 0.00205 -3.13824 -0.00163 -3.13168 3.10867 -0.02138 -0.00106 3.13585 3.13925 -0.00702 0.00160 -3.13087 3.11169 -0.02078 0.00608 -3.13363 -3.13651 0.00696 0.00083 -3.13604 3.13083 -0.00603 3.13008 -1.06011 1.03619 1.04817 3.14117 -1.04572 -1.06741 1.02559 3.12188 -0.00526 -3.14116 3.12717 -0.00873 0.00146 3.13737 3.14117 -0.00611 -0.00014 0.00001 -0.00009 -0.00001 0.00001 0.00001 0.00000 0.00006 0.00006 0.00002 0.00007 -0.00001 0.00004 0.00001 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00006 0.00002 0.00004 0.00002 0.00001 -0.00003 0.00005 0.00004 0.00021 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00010 0.00010 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00005 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00008 0.00011 0.00006 0.00005 0.00002 0.00004 -0.00001 0.00007 -0.00001 0.00004 0.00000 0.00007 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00021 0.00009 0.00003 -0.00011 0.00004 0.00003 -0.00005 0.00002 -0.00008 0.00007 0.00006 0.00006 -0.00012 0.00001 -0.00003 0.00002 0.00002 0.00006 -0.00007 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00008 -0.00004 0.00007 -0.00005 -0.00001 -0.00002 -0.00008 0.00008 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00024 -0.00009 0.00001 -0.00003 -0.00002 -0.00012 0.00023 -0.00020 0.00019 0.00019 0.00025 0.00017 -0.00026 0.00044 0.00002 -0.00026 0.00016 -0.00052 -0.00011 -0.00007 -0.00026 0.00018 0.00000 -0.00013 -0.00031 0.00028 0.00011 0.00021 0.00011 -0.00021 -0.00032 0.00041 0.00031 -0.00003 -0.00013 -0.00012 -0.00019 0.00007 0.00000 0.00010 0.00005 0.00020 0.00015 -0.00015 -0.00018 0.00002 -0.00001 0.00003 -0.00002 0.00013 0.00008 -0.00003 0.00002 0.00004 0.00009 0.00032 0.00039 0.00019 0.00034 0.00041 0.00021 0.00031 0.00037 0.00018 -0.00004 0.00001 -0.00001 0.00004 0.00011 0.00006 0.00015 0.00010 -0.00030 -0.00007 -0.00032 -0.00001 0.00000 -0.00001 -0.00003 0.00007 0.00007 0.00006 0.00009 -0.00003 0.00003 0.00003 0.00004 0.00006 0.00004 0.00003 0.00001 -0.00009 -0.00005 -0.00002 0.00008 0.00003 0.00003 0.00003 0.00000 -0.00010 0.00014 0.00010 0.00070 0.00005 0.00002 -0.00008 -0.00009 -0.00001 0.00008 -0.00031 0.00021 0.00008 0.00003 0.00013 -0.00016 0.00001 -0.00014 0.00013 -0.00007 0.00011 -0.00004 -0.00001 -0.00005 0.00006 0.00007 -0.00007 0.00000 -0.00011 0.00021 -0.00009 -0.00021 0.00010 -0.00003 0.00007 -0.00012 0.00017 0.00004 -0.00003 -0.00001 -0.00002 -0.00009 0.00011 -0.00001 -0.00004 0.00005 0.00040 -0.00025 0.00019 -0.00003 0.00005 -0.00037 -0.00189 -0.00105 0.00008 0.00011 0.00036 -0.00069 -0.00019 -0.00131 -0.00081 -0.00031 -0.00113 0.00030 -0.00052 0.00049 0.00041 -0.00009 -0.00017 -0.00008 -0.00010 -0.00056 -0.00057 -0.00012 -0.00009 0.00038 0.00040 -0.00014 -0.00025 0.00073 0.00062 0.00050 0.00030 0.00059 0.00038 -0.00032 -0.00017 -0.00021 -0.00006 0.00032 0.00031 0.00033 0.00033 0.00005 -0.00009 0.00002 -0.00011 -0.00029 -0.00044 -0.00009 -0.00024 0.00172 0.00179 0.00128 0.00168 0.00174 0.00124 0.00149 0.00155 0.00105 0.00012 -0.00020 0.00013 -0.00019 -0.00030 0.00002 -0.00017 0.00015 -0.00032 -0.00009 -0.00034 0.00006 0.00010 0.00005 0.00003 0.00010 0.00011 0.00005 0.00016 -0.00004 0.00007 0.00002 0.00011 0.00006 0.00005 0.00004 0.00002 -0.00007 -0.00006 -0.00003 0.00014 0.00004 0.00005 0.00004 0.00000 -0.00010 0.00016 0.00011 0.00091 0.00014 0.00005 -0.00019 -0.00005 0.00002 0.00003 -0.00029 0.00013 0.00015 0.00009 0.00020 -0.00028 0.00002 -0.00017 0.00015 -0.00005 0.00017 -0.00011 0.00002 -0.00007 0.00005 0.00009 -0.00005 -0.00003 -0.00015 0.00028 -0.00014 -0.00014 0.00006 -0.00004 0.00006 -0.00020 0.00025 0.00006 -0.00004 -0.00003 0.00000 -0.00011 0.00012 -0.00005 -0.00002 0.00008 0.00064 -0.00034 0.00020 -0.00006 0.00002 -0.00049 -0.00166 -0.00125 0.00028 0.00030 0.00062 -0.00052 -0.00045 -0.00086 -0.00079 -0.00056 -0.00097 -0.00023 -0.00063 0.00042 0.00014 0.00009 -0.00018 -0.00021 -0.00040 -0.00028 -0.00047 0.00009 0.00001 0.00016 0.00008 0.00027 0.00006 0.00070 0.00049 0.00038 0.00011 0.00066 0.00039 -0.00021 -0.00012 -0.00001 0.00009 0.00016 0.00013 0.00036 0.00032 0.00007 -0.00011 0.00015 -0.00003 -0.00032 -0.00042 -0.00004 -0.00014 0.00204 0.00217 0.00147 0.00202 0.00215 0.00145 0.00180 0.00193 0.00123 0.00008 -0.00019 0.00011 -0.00016 -0.00019 0.00007 -0.00001 0.00025 2.65661 2.78912 2.82331 2.70834 2.68359 2.69058 2.68829 2.67827 2.66756 2.07056 2.66851 2.06650 2.66713 2.07155 2.66682 2.06510 2.66559 2.06894 2.07056 2.88531 2.09656 2.09705 2.67185 2.07120 2.67277 2.07140 2.07089 2.08878 2.08518 2.08443 2.06591 2.15353 2.08480 2.04481 2.08795 2.13567 2.05885 2.03452 2.13992 2.10857 2.13649 2.06287 2.08342 2.09968 2.10311 2.08039 2.11527 2.08309 2.08441 2.10943 2.08148 2.09227 2.08272 2.09645 2.10396 2.09409 2.08628 2.10280 1.86234 1.90935 1.91326 1.94253 1.94035 1.89569 2.09768 2.08930 2.09618 2.10394 2.08583 2.09341 2.08115 2.10089 2.10113 1.92066 1.93308 1.92980 1.89313 1.89588 1.89033 3.04059 -0.08145 -3.08857 -0.98523 1.09171 -2.47022 0.71284 0.66064 -2.43948 0.00534 3.12775 -3.12575 -0.00334 -3.12890 0.04335 0.00262 -3.10831 -3.09647 0.07641 0.00547 -3.10484 3.09139 -0.04929 -0.00939 3.13312 3.12397 -0.01652 0.00275 -3.13775 -0.00125 -3.13158 3.10933 -0.02099 -0.00127 3.13574 3.13924 -0.00693 0.00176 -3.13074 3.11204 -0.02046 0.00615 -3.13374 -3.13636 0.00693 0.00051 -3.13645 3.13079 -0.00618 3.13212 -1.05793 1.03765 1.05019 -3.13986 -1.04427 -1.06561 1.02752 3.12311 -0.00518 -3.14135 3.12729 -0.00889 0.00127 3.13744 3.14116 -0.00585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000031 0.005875 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.044259e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 15 4 11 3 4 5 7 8 6 9 16 10 17 12 18 13 19 10 20 21 15 22 23 14 24 14 25 26 27 28 29 1.406 1.476 1.4942 1.4332 1.42 1.4238 1.4226 1.4172 1.4116 1.0957 1.412 1.0936 1.4113 1.0962 1.4112 1.0928 1.4105 1.0948 1.0957 1.5269 1.1095 1.1097 1.4138 1.096 1.4143 1.0961 1.0959 1.1054 1.1033 1.103 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 3 3 4 2 2 7 1 1 2 2 2 9 4 4 10 3 3 12 3 3 13 5 5 10 6 6 9 1 1 1 15 15 22 7 7 14 8 8 14 12 12 13 11 11 11 27 27 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 4 5 5 7 8 8 2 6 6 9 16 16 10 17 17 12 18 18 13 19 19 10 20 20 9 21 21 15 22 23 22 23 23 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29 118.3161 123.38 119.4475 117.17 119.6337 122.3633 117.9622 116.5861 122.601 120.8037 122.4068 118.1825 119.3873 120.3018 120.5092 119.189 121.199 119.3428 119.4338 120.8603 119.2641 119.8756 119.3264 120.1207 120.5496 119.9912 119.5187 120.4896 106.7121 109.3941 109.6242 111.2954 111.1854 108.6005 120.1844 119.7099 120.1037 120.5473 119.5159 119.9367 119.2445 120.3733 120.3814 110.0087 110.7766 110.558 108.4715 108.6246 108.336 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 11 11 4 4 4 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 7 7 1 1 2 2 2 2 16 16 4 4 17 17 3 3 18 18 3 3 19 19 5 5 20 20 1 1 1 22 22 22 23 23 23 7 7 24 24 8 8 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 4 4 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 2 6 15 22 23 7 8 7 8 1 6 1 6 9 16 9 16 12 18 12 18 13 19 13 19 10 17 10 17 10 20 10 20 9 21 9 21 14 24 14 24 14 25 14 25 6 21 6 21 27 28 29 27 28 29 27 28 29 13 26 13 26 12 26 12 174.3077 -4.5954 -176.9777 -56.4668 62.515 -141.5034 40.8687 37.9015 -139.7264 0.3381 179.2622 -179.0794 -0.1553 -179.2965 2.4757 0.1449 -178.0829 -177.4024 4.401 0.3292 -177.8674 177.1185 -2.8246 -0.5471 179.5097 178.9752 -0.9502 0.1173 -179.8081 -0.0933 -179.4323 178.1139 -1.225 -0.0607 179.6712 179.8656 -0.4025 0.0916 -179.3856 178.2866 -1.1906 0.3485 -179.544 -179.7087 0.3988 0.0476 -179.6817 179.3836 -0.3457 179.3403 -60.7396 59.3691 60.0556 -180.0243 -59.9156 -61.1582 58.7619 178.8706 -0.3011 -179.9753 179.1739 -0.5003 0.0839 179.758 179.9759 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,11,14,12,13,9,10,7,8,5,6,3,2,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344139 0.000000 2.761312 1.476132 0.000000 1.372961 1.421174 2.533203 0.000000 3.623974 1.398868 2.494687 2.413651 0.000000 2.453730 2.463259 3.821126 1.401108 2.805660 0.000000 3.943866 2.495991 1.405361 3.674809 3.048347 4.859023 0.000000 2.801760 2.502045 1.405350 3.102739 3.640671 4.456237 2.427560 0.000000 4.156010 2.439244 3.788254 2.786592 1.400592 2.426226 4.397181 4.840830 0.000000 3.700972 2.822356 4.298401 2.411822 2.420469 1.398623 5.138624 5.164719 1.394950 0.000000 1.465050 3.700809 4.219415 2.438886 4.849770 2.867899 5.347690 4.135330 5.082874 4.265001 0.000000 4.863170 3.778163 2.428094 4.868182 4.388773 6.141602 1.397142 2.797099 5.763326 6.506441 6.214861 0.000000 3.997026 3.781675 2.427933 4.453534 4.816746 5.828907 2.797767 1.396225 6.106458 6.526306 5.212872 2.420088 0.000000 4.890009 4.282265 2.806321 5.187263 5.122031 6.553880 2.424075 2.423563 6.497659 7.104215 6.162790 1.398255 1.398943 0.000000 2.330619 4.648398 4.721974 3.638534 5.952434 4.333195 5.751647 4.284053 6.405538 5.718028 1.515940 6.317820 5.024860 6.005796 0.000000 4.496057 2.154571 2.698427 3.407602 1.091419 3.897008 2.838567 3.875020 2.158067 3.405743 5.812784 4.055367 4.834226 4.910137 6.801946 0.000000 2.749902 3.450881 4.704036 2.173223 3.889623 1.084037 5.782678 5.169922 3.403415 2.151489 2.570533 7.013081 6.518661 7.333027 4.083945 4.980920 0.000000 4.426155 2.708913 2.165094 3.907781 2.856466 4.880186 1.088129 3.415163 4.079070 4.937276 5.773084 2.157042 3.885816 3.408769 6.346428 2.528621 5.843052 0.000000 2.415041 2.710332 2.161073 2.882461 3.892527 4.129058 3.413467 1.090280 4.883273 4.975290 3.578266 3.887196 2.163140 3.413696 3.744788 4.327885 4.700594 4.313474 0.000000 5.242403 3.418080 4.651443 3.873467 2.157579 3.411219 5.079774 5.744194 1.086894 2.157663 6.149146 6.411926 6.947251 7.236237 7.489074 2.477487 4.299524 4.623607 5.837885 0.000000 4.598230 3.912150 5.388167 3.399225 3.408914 2.154120 6.200614 6.231470 2.157591 1.089801 4.920680 7.577590 7.602040 8.193884 6.424276 4.305165 2.468988 5.932864 5.979832 2.488163 0.000000 2.095324 3.993246 4.662125 2.701675 5.001170 2.818476 5.626930 4.850247 5.070672 4.145171 1.103331 6.581312 5.934211 6.720338 2.193864 5.997547 2.372704 5.868547 4.456992 6.093367 4.684170 0.000000 2.093422 4.066683 4.757008 2.735792 5.069909 2.813113 6.010513 4.595872 5.114811 4.157734 1.103091 6.928624 5.749316 6.822016 2.195154 6.075947 2.305494 6.443576 3.841408 6.136698 4.676528 1.816798 0.000000 5.831420 4.649967 3.413212 5.778636 5.083281 6.991951 2.155775 3.885440 6.423699 7.256524 7.154934 1.088355 3.406729 2.158498 7.244902 4.610062 7.882270 2.480675 4.975491 6.965784 8.299599 7.429613 7.916221 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5.980901 4.721888 5.292215 4.111734 6.584886 6.049467 2.169082 5.731140 4.669026 5.459750 1.100402 6.737461 4.630697 5.878190 3.841045 7.663578 6.834823 2.557597 3.103792 6.574750 4.857533 6.152110 1.778072 1.759728 0.000000 0.7925200 0.5006992 0.3267175 -9.90034 -9.89890 -9.89648 -9.89401 -9.89351 -9.89281 -9.89275 -9.89176 -9.88974 -9.88946 -0.97750 -0.78750 -0.76772 -0.71325 -0.69972 -0.66925 -0.66231 -0.64444 -0.58478 -0.56012 -0.54101 -0.52458 -0.51799 -0.48499 -0.45830 -0.43590 -0.42723 -0.42326 -0.39985 -0.39230 -0.38704 -0.37015 -0.36735 -0.35465 -0.34805 -0.34585 -0.32789 -0.32218 -0.31450 -0.30803 -0.30090 -0.29143 -0.27511 -0.27020 -0.23730 -0.21808 -0.20816 -0.18358 -0.04678 -0.02443 -0.02064 -0.00334 0.06144 0.08389 0.09153 0.10466 0.11132 0.12031 0.12491 0.13734 0.14167 0.14765 0.14924 0.15722 0.15737 0.16511 0.17483 0.18513 0.18648 0.19090 0.20916 0.21736 0.22064 0.22268 0.22507 0.24958 0.25762 0.26164 0.26785 0.27123 0.27941 0.28801 0.29960 0.30305 0.30578 0.31781 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H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85934 0.94304 0.90269 1.17783 0.97600 1.29606 0.37363 0.14364 0.46131 1.17427 0.81380 0.75064 0.44634 0.91268 0.91683 0.80653 -0.10828 -0.13212 0.24117 1.17432 0.81384 0.75596 0.42048 0.90829 0.82879 0.88300 -0.12409 0.10031 -0.11831 1.17439 0.81378 0.77301 0.31574 0.93347 0.80976 0.81525 -0.00173 -0.04070 0.19128 1.17437 0.81397 0.75309 0.54133 0.93441 0.92817 0.76320 0.09105 0.14206 0.24286 1.17427 0.81409 0.74575 0.51535 0.90932 0.93877 0.81339 0.09130 0.09940 0.28521 1.17436 0.81398 0.75233 0.54211 0.92857 0.81184 0.88869 0.07902 0.23991 0.19751 1.17437 0.81395 0.75565 0.53800 0.93365 0.80605 0.88335 0.05903 0.18988 0.20396 1.17434 0.81415 0.75100 0.51362 0.91926 0.93196 0.78359 0.00030 0.12318 0.24971 1.17438 0.81409 0.75399 0.52676 0.94404 0.91354 0.76261 0.13520 -0.02281 0.23360 1.17441 0.81417 0.75032 0.60523 0.88338 0.74068 0.96648 0.10474 0.03185 0.17683 1.17438 0.81412 0.75482 0.50913 0.92812 0.80853 0.88683 0.03178 0.19873 0.12722 1.17438 0.81411 0.75490 0.50974 0.92797 0.81002 0.88628 0.00898 0.22200 0.13606 1.17439 0.81415 0.75525 0.51871 0.94234 0.80572 0.87353 0.15093 0.17214 0.04230 1.17420 0.81431 0.72642 0.68566 0.89428 0.89848 0.93778 0.16592 0.16414 0.23295 0.51841 0.22885 0.52085 0.23025 0.51988 0.22942 0.51700 0.23552 0.51995 0.25043 0.51925 0.25405 0.51646 0.27074 0.51721 0.27469 0.52019 0.25318 0.52036 0.25261 0.52037 0.24974 0.51207 0.27871 0.51074 0.26089 0.50842 0.25137 1.1619 -1.6299 0.1512 2.0073 -78.7012 -79.2169 -88.5165 -3.3847 0.3706 -5.3740 3.4437 2.9279 -6.3716 -3.3847 0.3706 -5.3740 6.2462 -1.5494 33.4216 23.6104 0.6248 7.8653 -9.3229 2.4399 4.4347 6.4178 -2410.7556 -1549.8457 -333.9151 78.4094 6.2510 75.9426 149.5694 17.0349 161.4399 -704.4315 -510.2934 -329.8984 16.3924 4.8014 13.4481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,11,14,12,13,9,10,7,8,5,6,3,2,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415441 0.000000 2.884524 1.494211 0.000000 1.405990 1.433159 2.577404 0.000000 3.701622 1.420041 2.517039 2.434971 0.000000 2.476394 2.478456 3.868146 1.417229 2.807735 0.000000 4.151562 2.522614 1.423766 3.768602 3.005709 4.936369 0.000000 2.893736 2.555773 1.422565 3.157264 3.737025 4.536987 2.439299 0.000000 4.237325 2.481429 3.832612 2.832182 1.411553 2.444309 4.382662 4.962053 0.000000 3.756687 2.863619 4.356963 2.453929 2.435669 1.412030 5.183757 5.281830 1.410540 0.000000 1.475989 3.767481 4.356590 2.474684 4.907342 2.873359 5.586261 4.258102 5.132609 4.284114 0.000000 5.106259 3.827555 2.469983 4.986685 4.373749 6.246304 1.411343 2.822324 5.767892 6.573482 6.510105 0.000000 4.147325 3.846382 2.464657 4.540320 4.902066 5.934067 2.814410 1.411165 6.217000 6.649117 5.413087 2.439874 0.000000 5.113053 4.352822 2.859716 5.307651 5.169147 6.675592 2.448922 2.453682 6.565745 7.212155 6.444654 1.413807 1.414344 0.000000 2.409571 4.810198 4.988216 3.735279 6.103869 4.371419 6.147601 4.528176 6.523193 5.777904 1.526876 6.800558 5.381519 6.474512 0.000000 4.575961 2.164862 2.693497 3.426054 1.095664 3.903082 2.717697 3.952695 2.170442 3.426441 5.877756 3.963411 4.889946 4.904198 6.974106 0.000000 2.740723 3.470839 4.759247 2.185877 3.901252 1.093568 5.887805 5.246038 3.429492 2.166993 2.533728 7.149585 6.629913 7.476531 4.050237 4.996575 0.000000 4.637313 2.722833 2.181376 4.001670 2.753178 4.947551 1.096203 3.434784 4.005952 4.950213 6.014081 2.171201 3.910271 3.437699 6.737632 2.314662 5.946672 0.000000 2.408974 2.774349 2.176616 2.916027 4.036698 4.215045 3.431464 1.092768 5.061502 5.129162 3.608134 3.915072 2.172971 3.441196 3.845779 4.463653 4.764476 4.340860 0.000000 5.331886 3.466105 4.694590 3.926912 2.177639 3.440152 5.037331 5.874008 1.094811 2.181306 6.203941 6.381138 7.057706 7.284478 7.611137 2.498703 4.336999 4.506748 6.038065 0.000000 4.644109 3.959259 5.452636 3.442702 3.434222 2.172308 6.251786 6.355023 2.181391 1.095683 4.920092 7.649029 7.731879 8.307313 6.445490 4.338429 2.485215 5.952344 6.141775 2.522951 0.000000 2.120627 4.055722 4.802648 2.739129 5.036382 2.804782 5.887072 4.967042 5.085862 4.128061 1.109482 6.898485 6.132255 7.013262 2.189240 6.044729 2.315629 6.139561 4.480753 6.109445 4.640923 0.000000 2.123734 4.143281 4.897188 2.785439 5.138573 2.830056 6.222741 4.753603 5.176376 4.185303 1.109728 7.196872 5.971379 7.097378 2.188042 6.149583 2.272171 6.647658 3.946905 6.203130 4.679950 1.802189 0.000000 6.096640 4.695811 3.457604 5.905601 5.038319 7.097602 2.174023 3.918247 6.391750 7.304889 7.482781 1.096007 3.436318 2.180477 7.774353 4.473305 8.028866 2.493307 5.010982 6.882064 8.350585 7.787747 8.205984 0.000000 4.628758 4.724938 3.452214 5.229199 5.840519 6.606891 3.910504 2.171859 7.102531 7.427830 5.725877 3.435250 1.096117 2.179256 5.455078 5.882093 7.195623 5.006366 2.495528 7.971623 8.487458 6.555806 6.218695 4.345847 0.000000 6.107154 5.448596 3.955579 6.383628 6.234773 7.761263 3.443573 3.447043 7.638140 8.307193 7.382078 2.183246 2.183817 1.095865 7.263711 5.901900 8.542001 4.343535 4.346302 8.324560 9.402150 7.969640 8.050060 2.517647 2.515601 0.000000 3.382366 5.791385 6.069644 4.605883 7.023222 5.001668 7.224480 5.627306 7.300007 6.405199 2.169845 7.889569 6.459557 7.557230 1.105387 7.944613 4.462496 7.772006 4.906558 8.368651 6.936224 2.530328 2.535918 8.848459 6.471278 8.317998 0.000000 2.669316 4.948196 4.942102 4.022446 6.288421 4.804119 6.161527 4.197789 6.824527 6.184403 2.178052 6.684779 4.933394 6.159744 1.103346 7.086144 4.587679 6.889930 3.375351 7.912872 6.909687 3.107011 2.531184 7.708799 4.823703 6.887322 1.792230 0.000000 2.654518 4.861962 4.831652 3.980477 6.193701 4.784201 5.806879 4.417604 6.747880 6.140578 2.175012 6.345556 5.105858 6.043410 1.102977 6.982458 4.608074 6.388221 3.965362 7.831717 6.880429 2.536521 3.103917 7.246368 5.229221 6.774018 1.793653 1.788747 0.000000 0.7670319 0.4768149 0.3082058 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6526 LenP2D= 21906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.75D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -616.021772328468 -616.112011328444 -0.090238999975 -616.251529154015 -0.139517825572 -616.257253546845 -0.005724392829 -616.268815599915 -0.011562053071 -616.269592186160 -0.000776586245 -616.269616173590 -0.000023987430 -616.269626235375 -0.000010061785 -616.269758524970 -0.000132289595 -616.269758478598 0.000000046372 -616.269758815743 -0.000000337145 -616.269758888722 -0.000000072979 -616.269758897676 -0.000000008954 -616.269758898017 -0.000000000341 -616.269758898032 -0.000000000015 -616.269758898040 -0.000000000009 -616.269758898 16 6.137180242170e+02 -3.273787790101e+03 1.123675781399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57115339e-01 -6.41242476e-01 5.94724601e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004265297 -0.011092327 0.000490063 0.000767912 0.001400322 0.000301346 0.008887565 -0.001754560 -0.000278870 -0.004210389 0.008572531 0.001546799 -0.001641658 0.007638193 -0.003944551 0.001646745 -0.003323225 0.000374079 0.001308615 0.004468060 -0.002694804 0.001174494 -0.004102669 0.006233635 0.003133955 0.009918883 -0.002174288 0.011529546 0.001292418 -0.000765095 -0.009310925 0.003076262 0.000323850 -0.005781803 0.004885013 -0.007210314 -0.003082116 -0.004620518 0.007612135 -0.010268696 -0.000506402 -0.000003546 -0.002388568 -0.008449203 0.000365137 -0.002522827 0.001870785 0.000230779 0.003407764 -0.005581186 0.000777144 0.003123641 0.002081146 -0.003801313 0.000443976 0.000049125 0.001699800 0.002619558 0.004980931 -0.000694312 0.004206023 0.000444619 -0.000032430 0.003745858 -0.003211006 -0.001042436 0.004270628 -0.003793778 0.001321983 -0.003032959 0.002097768 -0.003870879 -0.002430495 -0.002452390 0.004122075 -0.005947989 -0.000471595 0.000029142 0.003056274 -0.006038732 0.000511940 0.000626072 0.001545005 0.003961273 0.000935097 0.001076531 -0.003388342 0.011529546 0.004271890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.276441259172 -616.276459198248 -0.000017939076 -616.276458552021 0.000000646227 -616.276459423970 -0.000000871949 -616.276459438115 -0.000000014146 -616.276459444601 -0.000000006486 -616.276459445139 -0.000000000538 -616.276459445158 -0.000000000019 -616.276459445171 -0.000000000012 -616.276459445 9 6.130240800779e+02 -3.243168750481e+03 1.108759457962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85934 0.94347 0.91287 1.16830 0.96449 1.29621 0.37591 0.16194 0.46397 1.17432 0.81384 0.74865 0.47864 0.90339 0.90472 0.80341 -0.10965 -0.15050 0.23698 1.17437 0.81388 0.75415 0.44949 0.89745 0.83631 0.86165 -0.12577 0.06856 -0.07581 1.17445 0.81382 0.77021 0.35596 0.92555 0.79212 0.81100 -0.00254 -0.04638 0.19429 1.17440 0.81399 0.75256 0.55709 0.92934 0.91748 0.76213 0.08459 0.13617 0.24570 1.17431 0.81411 0.74589 0.53083 0.90210 0.93109 0.80700 0.08311 0.09951 0.28309 1.17439 0.81401 0.75135 0.56001 0.92252 0.82032 0.86752 0.07298 0.23167 0.19604 1.17440 0.81399 0.75483 0.55521 0.92505 0.82170 0.86032 0.05368 0.19439 0.20517 1.17438 0.81416 0.75069 0.52854 0.91285 0.92393 0.78030 0.00702 0.12151 0.24954 1.17441 0.81411 0.75382 0.53922 0.93890 0.90318 0.76081 0.13530 -0.01257 0.23314 1.17442 0.81420 0.74751 0.60811 0.86584 0.75161 0.96159 0.11427 0.03313 0.17357 1.17441 0.81414 0.75408 0.52510 0.91999 0.82172 0.86403 0.03009 0.18958 0.14426 1.17441 0.81414 0.75456 0.52215 0.91993 0.82182 0.86348 0.01450 0.19902 0.15271 1.17442 0.81417 0.75508 0.53225 0.93632 0.81479 0.85063 0.14757 0.14696 0.07433 1.17422 0.81433 0.72527 0.69200 0.90103 0.88211 0.93566 0.17311 0.15088 0.23528 0.51647 0.23651 0.51719 0.24022 0.51686 0.24144 0.51482 0.23432 0.51605 0.25712 0.51621 0.25868 0.51429 0.27484 0.51493 0.27991 0.51657 0.26089 0.51660 0.26153 0.51631 0.25755 0.50770 0.28522 0.50878 0.26396 0.50803 0.25555 Mulliken charges: 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278823 0.196202 0.345726 0.211525 -0.373445 -0.371038 -0.410807 -0.358749 -0.262936 -0.240333 -0.244270 -0.237386 -0.236698 -0.246526 -0.683892 0.247019 0.242592 0.241700 0.250856 0.226831 0.225104 0.210870 0.205160 0.222537 0.221872 0.226146 0.207076 0.227258 0.236427 0.00000 5.29852138e-01 -5.94826647e-01 6.64039464e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3467 -1.5119 0.1688 2.0318 -77.7901 -78.0861 -89.5828 -4.0471 0.1864 -6.2843 4.0296 3.7335 -7.7631 -4.0471 0.1864 -6.2843 10.6726 -6.5906 35.4339 26.4271 1.7967 9.1692 -5.6677 1.8505 3.5544 6.5458 -2496.7150 -1659.6403 -332.7554 131.9828 0.5482 128.9596 165.5557 16.3860 191.7092 -731.1373 -534.0583 -343.6813 16.5718 10.7479 37.1085 0 -616.2764594 6.81E-9 4.269E-5 2.9958753,2.7757997,-5.771675,-3.0089504,0.1386142,-4.6722602 C01 [X(C14H14O1)] 0.5298521 -0.5948266 0.0664039 @ 0.000109491 0.000166516 0.000014526 -0.000115143 -0.000020725 0.000003172 0.000058084 -0.000027265 -0.000012378 -0.000104001 -0.000144085 0.000044446 -0.000054998 -0.000032746 0.000015055 0.000029489 -0.000006303 -0.000007063 0.000061169 0.000009630 -0.000018864 0.000030103 0.000010220 -0.000009390 0.000039480 0.000010650 -0.000006334 0.000059917 0.000009803 0.000001899 -0.000039283 -0.000046791 -0.000014084 -0.000004307 0.000016735 -0.000016565 -0.000032941 0.000002459 0.000012178 -0.000033048 -0.000016893 0.000008197 0.000160811 -0.000019675 -0.000046158 0.000005919 0.000027511 -0.000017932 -0.000018270 -0.000009774 -0.000003622 0.000004198 0.000023779 -0.000003456 0.000026791 -0.000013676 0.000017509 0.000006144 0.000016724 0.000007988 0.000008734 0.000019532 -0.000008107 -0.000024782 0.000005894 0.000002381 -0.000017846 -0.000012886 0.000009388 -0.000006301 0.000006104 -0.000019099 0.000004139 -0.000010552 0.000012496 -0.000006385 0.000012025 -0.000003797 -0.000045119 0.000006356 0.000018117 -0.000053767 0.000026557 0.000025988 -0.000048281 -0.000009127 -0.000006491 184.14919999999995 AuxInfo=1/0/N:15,11,14,12,13,9,10,7,8,5,6,3,2,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000251164 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,11,14,12,13,9,10,7,8,5,6,3,2,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19171.inp" -scrdir="/scratch/" chk=000251164-Freq.chk nprocshared=4 mem=3GB #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 000251164 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000057 0.016577 0.005932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.1087507589 178 416 178 53 53 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,11,14,12,13,9,10,7,8,5,6,3,2,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415441 0.000000 2.884524 1.494211 0.000000 1.405990 1.433160 2.577404 0.000000 3.701621 1.420040 2.517039 2.434971 0.000000 2.476393 2.478456 3.868146 1.417229 2.807734 0.000000 4.151562 2.522615 1.423767 3.768603 3.005709 4.936370 0.000000 2.893737 2.555774 1.422565 3.157264 3.737026 4.536987 2.439299 0.000000 4.237325 2.481428 3.832612 2.832183 1.411553 2.444309 4.382662 4.962053 0.000000 3.756686 2.863619 4.356963 2.453929 2.435669 1.412030 5.183758 5.281830 1.410541 0.000000 1.475990 3.767481 4.356590 2.474684 4.907342 2.873359 5.586262 4.258103 5.132609 4.284114 0.000000 5.106259 3.827555 2.469983 4.986685 4.373749 6.246304 1.411343 2.822325 5.767892 6.573482 6.510106 0.000000 4.147325 3.846382 2.464656 4.540319 4.902065 5.934066 2.814409 1.411164 6.216999 6.649117 5.413087 2.439874 0.000000 5.113053 4.352822 2.859716 5.307651 5.169147 6.675592 2.448921 2.453682 6.565744 7.212155 6.444654 1.413807 1.414344 0.000000 2.409572 4.810199 4.988216 3.735278 6.103869 4.371419 6.147602 4.528176 6.523193 5.777904 1.526877 6.800559 5.381519 6.474512 0.000000 4.575961 2.164862 2.693497 3.426055 1.095664 3.903082 2.717697 3.952695 2.170442 3.426441 5.877756 3.963411 4.889945 4.904198 6.974106 0.000000 2.740723 3.470839 4.759246 2.185877 3.901251 1.093568 5.887806 5.246038 3.429492 2.166993 2.533728 7.149585 6.629913 7.476531 4.050237 4.996575 0.000000 4.637314 2.722833 2.181377 4.001671 2.753179 4.947551 1.096203 3.434784 4.005952 4.950214 6.014082 2.171201 3.910271 3.437698 6.737633 2.314663 5.946672 0.000000 2.408974 2.774349 2.176615 2.916027 4.036698 4.215044 3.431465 1.092768 5.061501 5.129162 3.608135 3.915072 2.172971 3.441196 3.845779 4.463653 4.764475 4.340860 0.000000 5.331885 3.466104 4.694590 3.926913 2.177639 3.440153 5.037331 5.874008 1.094811 2.181306 6.203941 6.381138 7.057705 7.284478 7.611137 2.498703 4.336999 4.506749 6.038065 0.000000 4.644109 3.959259 5.452636 3.442702 3.434221 2.172308 6.251786 6.355023 2.181391 1.095682 4.920092 7.649029 7.731878 8.307312 6.445490 4.338428 2.485215 5.952344 6.141774 2.522951 0.000000 2.120626 4.055722 4.802647 2.739129 5.036381 2.804781 5.887072 4.967042 5.085861 4.128060 1.109481 6.898485 6.132254 7.013262 2.189241 6.044728 2.315628 6.139561 4.480753 6.109445 4.640922 0.000000 2.123734 4.143281 4.897188 2.785439 5.138573 2.830057 6.222742 4.753603 5.176376 4.185303 1.109728 7.196872 5.971379 7.097378 2.188043 6.149583 2.272172 6.647658 3.946905 6.203130 4.679950 1.802189 0.000000 6.096640 4.695810 3.457604 5.905601 5.038319 7.097601 2.174022 3.918246 6.391749 7.304889 7.482781 1.096006 3.436317 2.180476 7.774353 4.473305 8.028865 2.493307 5.010981 6.882064 8.350584 7.787746 8.205984 0.000000 4.628758 4.724938 3.452213 5.229199 5.840519 6.606891 3.910504 2.171858 7.102531 7.427830 5.725877 3.435250 1.096117 2.179256 5.455078 5.882092 7.195623 5.006366 2.495529 7.971623 8.487457 6.555806 6.218695 4.345846 0.000000 6.107154 5.448596 3.955579 6.383628 6.234773 7.761263 3.443573 3.447043 7.638140 8.307193 7.382078 2.183246 2.183817 1.095866 7.263711 5.901900 8.542001 4.343534 4.346302 8.324560 9.402150 7.969640 8.050060 2.517646 2.515602 0.000000 3.382365 5.791385 6.069643 4.605882 7.023222 5.001668 7.224480 5.627305 7.300007 6.405199 2.169845 7.889569 6.459556 7.557230 1.105387 7.944612 4.462496 7.772006 4.906558 8.368651 6.936224 2.530328 2.535918 8.848458 6.471278 8.317997 0.000000 2.669316 4.948197 4.942101 4.022445 6.288421 4.804119 6.161528 4.197789 6.824528 6.184403 2.178053 6.684779 4.933394 6.159744 1.103346 7.086144 4.587679 6.889930 3.375351 7.912872 6.909687 3.107011 2.531184 7.708798 4.823703 6.887322 1.792230 0.000000 2.654519 4.861963 4.831652 3.980478 6.193701 4.784202 5.806879 4.417604 6.747880 6.140579 2.175013 6.345556 5.105858 6.043411 1.102977 6.982459 4.608074 6.388221 3.965363 7.831718 6.880430 2.536522 3.103918 7.246367 5.229221 6.774017 1.793653 1.788748 0.000000 C14H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,11,14,12,13,9,10,7,8,5,6,3,2,4,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s4;s3;s3;s5;s6s9;s1;s7;s8;s12s13;s11;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7670319 0.4768149 0.3082058 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= 7021 NPrTT= 35868 LenC2= 6526 LenP2D= 21906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.75D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -616.045047697894 -616.125634658418 -0.080586960524 -616.252791788669 -0.127157130251 -616.261150626788 -0.008358838119 -616.275405305209 -0.014254678420 -616.276401981388 -0.000996676179 -616.276430096989 -0.000028115602 -616.276442398176 -0.000012301187 -616.276489211719 -0.000046813543 -616.276488994406 0.000000217313 -616.276489490210 -0.000000495804 -616.276489540516 -0.000000050307 -616.276489549254 -0.000000008738 -616.276489549522 -0.000000000268 -616.276489549545 -0.000000000023 -616.276489549549 -0.000000000004 -616.276489550 16 6.130239835249e+02 -3.243168580149e+03 1.108759356316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782499. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.36D-15 1.11D-09 XBig12= 4.61D+02 1.49D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 8.67D+01 2.56D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 4.18D-01 6.51D-02. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 1.11D-04 9.96D-04. 57 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 1.77D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 2.88D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 1.29D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.995 -16.695 173.226 -5.734 -12.779 84.564 388.132 -35.111 330.165 -16.190 -41.375 145.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1427.300S Fri Feb 9 14:26:33 2018 -18.78765 -9.96344 -9.95735 -9.91333 -9.91048 -9.90605 -9.90418 -9.90218 -9.89900 -9.89866 -9.89848 -9.89757 -9.89739 -9.89420 -9.89388 -0.96404 -0.78145 -0.76172 -0.70806 -0.69644 -0.66574 -0.66074 -0.64440 -0.58136 -0.55914 -0.54003 -0.52220 -0.51726 -0.48201 -0.45488 -0.43051 -0.42754 -0.42004 -0.40271 -0.38736 -0.38508 -0.37064 -0.36464 -0.35244 -0.34884 -0.34726 -0.32866 -0.32163 -0.31274 -0.30896 -0.30243 -0.29053 -0.27259 -0.27023 -0.24015 -0.21693 -0.20780 -0.18506 -0.05421 -0.02831 -0.02581 -0.00533 0.05380 0.08202 0.09202 0.09471 0.10775 0.11558 0.12194 0.13376 0.13825 0.14318 0.14616 0.15132 0.15849 0.16202 0.17181 0.17935 0.18253 0.18564 0.19864 0.20874 0.21962 0.22210 0.22548 0.24768 0.25210 0.25950 0.26003 0.26798 0.28027 0.28582 0.28977 0.29801 0.30135 0.31699 0.32451 0.33682 0.33972 0.35282 0.36324 0.36365 0.37066 0.37357 0.38653 0.39178 0.39338 0.39627 0.40343 0.41496 0.41711 0.42018 0.43090 0.43567 0.44759 0.46036 0.46632 0.47175 0.47432 0.48509 0.50975 0.51812 0.53312 0.54659 0.57201 0.60885 0.61492 0.62691 0.63035 0.64387 0.64596 0.66098 0.68382 0.69537 0.74065 0.75750 0.82442 0.84101 0.86039 0.87896 0.90860 0.92333 0.93423 0.93705 0.95139 0.97490 0.98422 1.00254 1.01715 1.05227 1.06110 1.07233 1.07825 1.08605 1.12621 1.12929 1.15756 1.18298 1.21731 1.23931 1.25084 1.28094 1.29243 1.32101 1.35864 1.47714 1.50978 1.80298 22.26872 22.44174 22.50099 22.54078 22.56379 22.58314 22.61280 22.62653 22.66448 22.67405 22.68838 22.72317 22.78283 22.79127 41.57168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278813 0.196184 0.345462 0.211632 -0.373460 -0.371047 -0.410803 -0.358612 -0.262976 -0.240317 -0.244331 -0.237359 -0.236762 -0.246471 -0.683850 0.247002 0.242599 0.241716 0.250895 0.226847 0.225093 0.210875 0.205184 0.222532 0.221922 0.226125 0.207065 0.227247 0.236424 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.278813 0.196184 0.345462 0.211632 -0.126459 -0.128449 -0.169088 -0.107717 -0.036129 -0.015224 0.171728 -0.014828 -0.014840 -0.020346 -0.013115 0.00000 6.86474811e-01 4.03151413e-01 6.90232556e-02 2.10995026e+02 -1.66947888e+01 1.73225564e+02 -5.73351521e+00 -1.27791250e+01 8.45635520e+01 -7.5008 -5.7775 -0.0008 -0.0003 0.0005 7.5076 47.0555 71.6744 74.5131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 47.0357 71.6708 74.5080 94.8545 121.5235 159.0186 211.8195 242.4216 272.0758 279.9973 323.8731 359.8673 405.2773 431.4975 492.4687 532.1345 564.4957 587.0288 608.0848 618.9998 701.4659 717.4248 730.1579 754.1131 775.0544 776.9528 826.4181 848.4094 853.6289 903.2935 917.0966 934.8941 971.1164 972.4919 987.7700 990.7791 994.1550 1032.8077 1036.4785 1055.1550 1082.4075 1112.2589 1124.0855 1133.9343 1171.8463 1175.5367 1194.9039 1209.3552 1259.0018 1263.5960 1288.8954 1320.2299 1357.1407 1373.2757 1378.4476 1398.5219 1422.6912 1442.9902 1460.4574 1467.6265 1478.7752 1488.4682 1501.6303 1577.0029 1589.5286 1602.9917 1612.0806 2953.6303 2996.9701 3012.4307 3093.6097 3107.5467 3119.9268 3127.7149 3129.2648 3138.0597 3142.4912 3158.0917 3158.8106 3171.4840 3179.6399 3.5498 3.4307 4.3868 3.0838 2.0327 3.6964 3.8801 1.2546 4.5835 4.8577 4.4021 3.7900 2.8484 3.6958 3.4834 3.9036 3.4088 6.1809 6.8227 6.3869 1.7280 5.1466 2.4877 1.4649 2.0104 4.3395 1.1455 1.2472 1.3672 3.3507 1.4157 1.3965 1.3306 1.3801 4.2850 1.4931 5.9117 2.7152 2.0855 2.0880 1.6364 2.2301 1.7723 1.4325 1.0518 1.0716 1.1187 3.3735 1.6437 1.2985 1.8958 1.3686 1.8272 5.1864 2.6907 1.2942 2.3190 2.3821 1.0402 1.8948 1.1423 1.2034 2.2302 5.8535 6.9168 6.3078 6.0769 1.0553 1.0363 1.1074 1.0988 1.1014 1.0845 1.0865 1.0868 1.0907 1.0936 1.0973 1.0962 1.0982 1.0957 0.0046 0.0104 0.0143 0.0163 0.0177 0.0551 0.1026 0.0434 0.1999 0.2244 0.2721 0.2892 0.2757 0.4054 0.4977 0.6513 0.6400 1.2549 1.4864 1.4419 0.5010 1.5607 0.7814 0.4908 0.7115 1.5434 0.4610 0.5289 0.5870 1.6108 0.7015 0.7191 0.7393 0.7690 2.4633 0.8635 3.4425 1.7065 1.3200 1.3697 1.1296 1.6255 1.3194 1.0852 0.8510 0.8724 0.9411 2.9070 1.5351 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