Gaussian 09 GINC-KIMIK2031 CBGUSER 000221629 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:8,9,12,11,13,4,5,6,10,7,3,1,2/E:(1,2)(7,8)(12,13)/CRV:3.3,4.3,5.3,9.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s5;s6;s3s7;s10;s11;s3s12;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11743.inp" -scrdir="/scratch/" chk=000221629.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221629 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 16 16 16 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 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 5 7 6 7 10 13 5 6 14 15 8 16 9 17 10 18 19 20 21 22 23 24 11 12 25 13 26 27 1.4581 1.4309 1.4461 1.4333 1.4005 1.3946 1.5337 1.5345 1.1107 1.1032 1.5203 1.1126 1.5252 1.1172 1.4915 1.1118 1.0938 1.1 1.0983 1.0943 1.0989 1.0956 1.3757 1.4393 1.0719 1.3726 1.0722 1.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 5 6 10 5 5 5 6 6 14 1 1 1 4 4 8 2 2 2 4 4 9 1 1 1 2 2 10 5 5 5 19 19 20 6 6 6 22 22 23 3 3 7 10 10 12 11 11 13 3 3 12 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 13 6 14 15 14 15 15 4 8 16 8 16 16 4 9 17 9 17 17 2 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 11 11 12 25 25 13 26 26 12 27 27 114.2967 115.888 105.4853 110.895 109.0322 110.8533 108.5651 111.0536 106.2887 108.9933 103.1646 107.4375 113.4516 111.3938 111.8702 109.8048 110.534 99.893 113.773 111.1078 110.8723 110.4443 106.8866 109.8953 106.6477 109.7068 113.184 111.9316 110.9487 110.906 108.2819 108.4671 106.0831 113.0215 110.3164 111.2959 107.2066 107.3006 107.444 117.2864 110.5055 132.2081 106.5699 128.0622 125.3679 106.642 125.3229 128.0351 110.7973 113.075 136.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 7 7 7 5 5 5 7 7 7 6 6 6 13 13 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 2 2 2 4 4 4 17 17 17 1 1 2 2 18 18 3 3 7 7 10 10 25 25 11 11 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 7 7 7 6 6 6 7 7 7 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 8 16 2 10 18 4 9 17 1 10 18 7 11 12 27 1 8 16 1 8 16 1 8 16 2 9 17 2 9 17 2 9 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 11 3 11 3 11 12 25 12 25 13 26 13 26 3 27 3 27 56.6267 177.4742 -64.2021 -56.9359 -172.5739 64.2372 -52.6444 73.6838 -169.4745 55.144 170.9315 -66.141 -179.994 -0.0018 0.0061 -179.9868 -52.37 -166.692 66.0037 67.1148 -47.2073 -174.5115 -176.2122 69.4658 -57.8385 50.3958 -74.0765 159.9536 -69.3686 166.1591 40.1892 174.1234 49.6511 -76.3189 -175.8353 -54.7545 62.8769 -58.073 63.0077 -179.3609 68.9822 -169.9371 -52.3057 -77.1021 42.9018 162.072 46.9772 166.9811 -73.8487 173.0713 -66.9248 52.2453 59.2486 -120.7416 -58.9012 121.1086 -179.6277 0.3822 -0.0028 -179.9959 179.9878 -0.0053 0.0064 -179.9974 179.9998 -0.0041 -0.0078 179.9827 179.9962 -0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5351 LenP2D= 18278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.85D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00446 0.00598 0.00874 0.01127 0.01496 0.01755 0.01887 0.01963 0.02159 0.02305 0.03305 0.03484 0.03647 0.04399 0.04551 0.04882 0.05416 0.05665 0.05722 0.05764 0.05815 0.06465 0.07168 0.07600 0.08083 0.08098 0.09126 0.10188 0.13986 0.14347 0.15268 0.15453 0.16000 0.16000 0.16000 0.16003 0.16023 0.16088 0.16196 0.16995 0.19318 0.20239 0.22213 0.23307 0.24840 0.27251 0.28033 0.28287 0.29584 0.30354 0.31935 0.32342 0.32438 0.32610 0.33027 0.33515 0.33749 0.33834 0.33963 0.34262 0.34410 0.34739 0.35237 0.36200 0.36979 0.37347 0.38142 0.38433 0.39251 0.39800 0.42456 0.45022 0.47834 0.50936 RFO step: Lambda=-6.77124563D-07. 1 2 3 0.00120077 0.00000143 0.00000000 0.00000116 0.00000075 0.00000075 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 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 A50 A51 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 D67 D68 D69 D70 2.81766 2.77316 2.82375 2.77079 2.66046 2.65022 2.91743 2.92719 2.08913 2.09290 2.88708 2.10656 2.91451 2.08672 2.81122 2.10774 2.08874 2.08618 2.08497 2.08701 2.08532 2.08956 2.61787 2.73572 2.05666 2.61707 2.05572 2.05257 1.93146 1.96907 1.85831 1.94836 1.88606 1.92138 1.90021 1.91728 1.88923 1.89958 1.85240 1.88434 1.98367 1.92115 1.91898 1.91016 1.94908 1.78520 1.99747 1.91222 1.89753 1.95194 1.90325 1.89605 1.89517 1.91233 1.90464 1.93059 1.92153 1.92763 1.89751 1.89749 1.88820 1.97130 1.91555 1.91672 1.89159 1.87770 1.88887 2.06169 1.91307 2.30842 1.87042 2.19913 2.21364 1.85988 2.21789 2.20541 1.92309 2.01670 2.34339 1.02511 -3.11681 -1.05991 -1.06144 3.12549 1.05145 -0.92248 1.30762 -2.94917 1.01494 3.11591 -1.08849 -3.13630 0.00240 -0.00342 3.13959 -0.96425 -3.02434 1.09769 1.12482 -0.93527 -3.09642 -3.09839 1.12471 -1.03645 0.90687 -1.29588 2.85118 -1.17383 2.90661 0.77048 3.04337 0.84062 -1.29551 3.13087 -1.05475 1.02935 -1.06519 1.03237 3.11647 1.09714 -3.08848 -1.00438 -1.27431 0.83849 2.91295 0.90806 3.02086 -1.18787 3.05215 -1.11823 0.95622 1.06278 -2.07514 -1.06812 2.07715 3.13146 -0.00646 -0.00057 3.14134 3.13759 -0.00370 -0.00152 3.14151 3.13976 -0.00040 0.00307 -3.14030 -3.13994 -0.00013 -0.00004 -0.00001 -0.00001 -0.00009 0.00000 0.00008 0.00001 0.00000 0.00000 0.00004 0.00003 0.00000 0.00003 -0.00008 0.00010 0.00007 0.00001 0.00005 0.00005 0.00007 0.00004 0.00005 0.00002 0.00005 0.00008 0.00005 0.00007 0.00008 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00007 -0.00006 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00005 0.00002 0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00005 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00008 -0.00009 0.00015 0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00008 0.00002 0.00005 -0.00001 -0.00014 -0.00003 -0.00008 0.00003 -0.00003 -0.00011 -0.00011 0.00003 -0.00010 -0.00003 0.00004 0.00006 0.00004 -0.00008 -0.00002 0.00002 -0.00001 0.00013 -0.00004 -0.00008 0.00001 -0.00007 -0.00003 -0.00005 -0.00002 -0.00007 0.00009 -0.00018 -0.00005 0.00003 -0.00002 -0.00008 0.00023 0.00039 -0.00044 -0.00002 0.00013 -0.00002 0.00009 -0.00005 -0.00013 -0.00007 0.00010 0.00003 -0.00007 0.00004 -0.00001 -0.00009 0.00006 0.00010 -0.00014 0.00013 -0.00003 -0.00014 0.00009 0.00004 0.00010 0.00000 -0.00010 0.00023 -0.00019 0.00005 -0.00003 0.00002 -0.00007 0.00008 0.00002 0.00000 0.00001 -0.00009 -0.00002 -0.00027 0.00033 -0.00006 -0.00009 0.00017 -0.00007 -0.00017 -0.00002 0.00019 0.00039 -0.00037 -0.00001 0.00009 0.00001 0.00006 0.00036 0.00026 0.00030 0.00019 -0.00002 0.00003 -0.00044 -0.00035 -0.00040 -0.00105 -0.00140 0.00198 0.00093 -0.00012 -0.00015 -0.00010 0.00006 0.00004 0.00008 -0.00003 -0.00005 -0.00001 -0.00004 0.00007 0.00010 -0.00025 -0.00014 -0.00011 -0.00011 -0.00001 0.00003 0.00108 0.00106 0.00088 0.00101 0.00099 0.00081 0.00100 0.00098 0.00080 -0.00063 -0.00055 -0.00057 -0.00082 -0.00075 -0.00076 -0.00077 -0.00069 -0.00071 -0.00013 0.00031 -0.00008 0.00036 -0.00009 0.00035 0.00033 0.00038 -0.00008 -0.00003 0.00087 -0.00003 0.00083 -0.00007 -0.00177 -0.00045 -0.00088 0.00044 -0.00002 0.00016 0.00010 -0.00035 0.00007 0.00002 -0.00005 -0.00022 0.00001 0.00017 -0.00005 -0.00003 -0.00015 -0.00028 0.00025 0.00020 -0.00003 0.00018 0.00016 0.00019 0.00011 0.00016 -0.00011 0.00036 0.00014 0.00001 0.00010 0.00021 0.00019 -0.00019 0.00066 0.00011 -0.00031 0.00015 -0.00007 0.00025 -0.00014 0.00017 -0.00029 0.00008 0.00018 -0.00005 -0.00010 0.00007 -0.00023 -0.00004 0.00025 -0.00028 0.00019 0.00070 -0.00048 -0.00008 -0.00021 0.00011 -0.00004 -0.00011 0.00052 -0.00034 0.00010 -0.00005 -0.00012 -0.00021 0.00009 0.00042 -0.00023 0.00003 -0.00009 0.00017 -0.00044 0.00027 0.00012 -0.00003 -0.00010 0.00019 -0.00015 -0.00004 -0.00052 0.00040 0.00013 -0.00111 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0.00056 -0.00039 -0.00005 -0.00012 0.00011 -0.00014 0.00012 0.00032 -0.00029 0.00007 -0.00004 -0.00019 -0.00014 0.00011 0.00042 -0.00023 -0.00006 -0.00012 -0.00009 -0.00012 0.00021 0.00003 0.00014 -0.00017 0.00002 -0.00017 0.00015 -0.00014 0.00003 0.00011 -0.00102 -0.00095 -0.00113 0.00140 0.00145 0.00186 0.00019 0.00019 0.00034 -0.00103 -0.00125 -0.00142 -0.00198 -0.00236 0.00369 0.00148 0.00005 0.00016 0.00024 0.00001 0.00012 0.00020 -0.00035 -0.00024 -0.00016 0.00033 0.00050 0.00032 0.00050 0.00066 0.00048 0.00070 0.00086 0.00069 -0.00327 -0.00290 -0.00312 -0.00322 -0.00285 -0.00306 -0.00324 -0.00287 -0.00308 0.00140 0.00110 0.00127 0.00131 0.00101 0.00119 0.00132 0.00101 0.00119 -0.00046 0.00003 -0.00084 -0.00035 -0.00083 -0.00034 0.00024 0.00071 -0.00022 0.00025 0.00200 0.00031 0.00153 -0.00016 -0.00354 -0.00075 -0.00186 0.00093 2.81761 2.77321 2.82374 2.77047 2.66043 2.65020 2.91742 2.92702 2.08917 2.09298 2.88702 2.10655 2.91435 2.08658 2.81143 2.10786 2.08872 2.08629 2.08510 2.08715 2.08540 2.08965 2.61786 2.73590 2.05675 2.61711 2.05580 2.05270 1.93189 1.96926 1.85853 1.94845 1.88587 1.92151 1.90023 1.91748 1.88896 1.89968 1.85221 1.88444 1.98377 1.92115 1.91887 1.91013 1.94892 1.78526 1.99758 1.91207 1.89770 1.95250 1.90286 1.89600 1.89505 1.91244 1.90450 1.93071 1.92185 1.92734 1.89758 1.89746 1.88801 1.97116 1.91566 1.91714 1.89136 1.87764 1.88875 2.06159 1.91295 2.30863 1.87045 2.19927 2.21347 1.85990 2.21772 2.20556 1.92295 2.01673 2.34350 1.02409 -3.11776 -1.06105 -1.06005 3.12694 1.05331 -0.92228 1.30780 -2.94883 1.01390 3.11466 -1.08991 -3.13828 0.00004 0.00028 3.14107 -0.96419 -3.02418 1.09793 1.12484 -0.93515 -3.09622 -3.09874 1.12446 -1.03661 0.90721 -1.29538 2.85150 -1.17333 2.90727 0.77097 3.04406 0.84148 -1.29482 3.12760 -1.05766 1.02623 -1.06841 1.02952 3.11341 1.09391 -3.09135 -1.00746 -1.27292 0.83958 2.91422 0.90937 3.02187 -1.18668 3.05346 -1.11722 0.95742 1.06232 -2.07511 -1.06896 2.07680 3.13063 -0.00680 -0.00032 -3.14114 3.13737 -0.00345 0.00048 -3.14137 3.14129 -0.00056 -0.00047 -3.14105 3.14138 0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000037 0.004207 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.595532e-06 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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 5 7 6 7 10 13 5 6 14 15 8 16 9 17 10 18 19 20 21 22 23 24 11 12 25 13 26 27 1.491 1.4675 1.4943 1.4662 1.4079 1.4024 1.5438 1.549 1.1055 1.1075 1.5278 1.1147 1.5423 1.1042 1.4876 1.1154 1.1053 1.104 1.1033 1.1044 1.1035 1.1057 1.3853 1.4477 1.0883 1.3849 1.0878 1.0862 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A50 A51 5 6 10 5 5 5 6 6 14 1 1 1 4 4 8 2 2 2 4 4 9 1 1 1 2 2 10 5 5 5 19 19 20 6 6 6 22 22 23 3 3 7 10 10 12 11 11 13 3 3 12 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 13 6 14 15 14 15 15 4 8 16 8 16 16 4 9 17 9 17 17 2 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 11 11 12 25 25 13 26 26 12 27 27 110.6647 112.8193 106.4735 111.6327 108.0632 110.087 108.8739 109.8523 108.2447 108.8378 106.1346 107.9645 113.6557 110.074 109.9494 109.4438 111.6743 102.2842 114.4467 109.5619 108.7206 111.8378 109.0483 108.6356 108.585 109.5685 109.128 110.6149 110.0953 110.4451 108.7193 108.7184 108.1859 112.947 109.753 109.8201 108.3799 107.5843 108.2242 118.1259 109.6108 132.263 107.167 126.0008 126.8323 106.5633 127.076 126.3606 110.185 115.5486 134.2664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D67 D68 D69 7 7 7 5 5 5 7 7 7 6 6 6 13 13 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 2 2 2 4 4 4 17 17 17 1 1 2 2 18 18 3 3 7 7 10 10 25 25 11 11 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 5 5 5 7 7 7 6 6 6 7 7 7 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 8 16 2 10 18 4 9 17 1 10 18 7 11 12 27 1 8 16 1 8 16 1 8 16 2 9 17 2 9 17 2 9 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 11 3 11 3 11 12 25 12 25 13 26 13 26 3 27 3 58.7345 -178.58 -60.7286 -60.8163 179.0776 60.2434 -52.8541 74.921 -168.9749 58.1515 178.5283 -62.366 -179.6969 0.1378 -0.1957 179.8851 -55.2472 -173.2817 62.8933 64.4477 -53.5869 -177.4119 -177.5246 64.4409 -59.3841 51.96 -74.2482 163.3607 -67.2554 166.5364 44.1454 174.372 48.1638 -74.2272 179.3857 -60.4329 58.9776 -61.0311 59.1503 178.5608 62.8616 -176.957 -57.5465 -73.0128 48.0419 166.8996 52.0279 173.0826 -68.0597 174.8752 -64.0701 54.7876 60.8929 -118.8967 -61.1987 119.0117 179.4193 -0.3703 -0.0324 -180.0147 179.7706 -0.2117 -0.0871 -180.005 179.8951 -0.0228 0.1759 -179.9259 180.0946 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 168.10519999999997 AuxInfo=1/0/N:8,9,12,11,13,4,5,6,10,7,3,1,2/E:(1,2)(7,8)(12,13)/CRV:3.3,4.3,5.3,9.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s5;s6;s3s7;s10;s11;s3s12;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352605 0.000000 2.860001 2.853448 0.000000 2.435986 2.439167 4.451436 0.000000 1.458119 2.833908 4.187625 1.533706 0.000000 2.841350 1.446109 4.162432 1.534478 2.526977 0.000000 1.430917 1.433329 2.470076 2.864526 2.427060 2.440419 0.000000 2.333918 4.170386 4.875059 2.553329 1.520304 3.886717 3.671094 0.000000 3.669374 2.442267 5.229917 2.562742 3.189654 1.525178 3.076335 4.638862 0.000000 2.347752 2.346031 1.400534 4.155625 3.692753 3.690031 1.491488 4.654133 4.414278 0.000000 3.515152 3.515467 2.281222 5.445794 4.861484 4.867015 2.621860 5.792516 5.333847 1.375723 0.000000 4.431057 4.428640 2.277803 6.367074 5.859276 5.851063 3.734417 6.605970 6.528605 2.256904 1.439311 0.000000 4.095576 4.090048 1.394636 5.840805 5.494459 5.471445 3.627880 6.105265 6.434652 2.224747 2.255483 1.372591 0.000000 2.737968 2.757788 4.248219 1.110679 2.167222 2.161822 3.298048 2.704198 3.489289 4.313440 5.677759 6.379079 5.630700 0.000000 3.400762 3.399746 5.554389 1.103233 2.184954 2.188162 3.864167 2.899612 2.761809 5.220950 6.477697 7.450047 6.944018 1.771466 0.000000 2.082390 3.251490 4.852826 2.198888 1.112620 2.846890 2.699725 2.193045 2.939560 4.066822 5.045034 6.220214 6.084043 3.104700 2.537442 0.000000 3.739181 1.973467 4.513000 2.199446 3.480598 1.117222 3.284803 4.686049 2.188277 4.291572 5.467918 6.288352 5.774780 2.400907 2.661258 3.917458 0.000000 2.089605 2.089334 3.427728 3.308270 2.730523 2.763756 1.111817 4.069266 2.805497 2.183195 2.853449 4.197950 4.406998 4.010679 4.123959 2.527901 3.728830 0.000000 3.321220 4.872664 5.884741 2.819003 2.179409 4.287520 4.556054 1.093772 4.908819 5.658332 6.817786 7.670399 7.151202 2.998141 2.736389 2.614400 5.008066 4.858908 0.000000 2.535925 4.277311 4.522594 2.844905 2.171938 4.159808 3.890980 1.100050 5.193942 4.625361 5.822671 6.418887 5.718660 2.549530 3.337835 3.103282 4.782588 4.539418 1.778010 0.000000 2.603278 4.776106 5.115734 3.504652 2.170048 4.684235 3.968947 1.098259 5.284595 4.795003 5.752136 6.564384 6.202813 3.736000 3.878883 2.497320 5.579436 4.231784 1.778630 1.756607 0.000000 3.422458 2.879737 5.389339 2.769491 2.867451 2.197526 2.989814 4.283874 1.094313 4.400821 5.219462 6.525914 6.564618 3.833131 2.938089 2.266676 3.117629 2.427825 4.560567 5.017643 4.750243 0.000000 4.220885 2.584289 5.280268 3.497274 4.051496 2.167383 3.278119 5.552835 1.098886 4.384732 5.103425 6.293115 6.339527 4.312813 3.818313 3.788058 2.573015 2.898662 5.925452 6.053317 6.128926 1.765369 0.000000 4.551054 3.378281 6.205802 2.945574 3.807819 2.177193 4.120625 5.113654 1.095573 5.474902 6.424897 7.598304 7.444826 3.833821 2.735098 3.534841 2.492879 3.874099 5.161039 5.696720 5.843356 1.763766 1.769076 0.000000 4.013937 4.016922 3.321737 5.906049 5.233353 5.251956 3.049767 6.239954 5.421533 2.204523 1.071916 2.237559 3.287719 6.306431 6.862408 5.189667 5.939638 2.872457 7.223898 6.434396 6.109758 5.171762 5.093343 6.509834 0.000000 5.446591 5.444727 3.317776 7.426236 6.878113 6.871973 4.740197 7.597384 7.468800 3.289533 2.237327 1.072164 2.201597 7.451217 8.503691 7.182206 7.296708 5.089520 8.671218 7.415973 7.480625 7.437639 7.154515 8.545035 2.679671 0.000000 4.810607 4.803484 2.061401 6.402531 6.154574 6.122296 4.499730 6.614323 7.219708 3.196234 3.318088 2.265678 1.066818 6.021409 7.495313 6.859507 6.297023 5.369417 7.635378 6.068903 6.753121 7.425026 7.162380 8.181243 4.336118 2.804223 0.000000 1.4645074 0.5163367 0.4406593 -9.95225 -9.94890 -9.94348 -9.90093 -9.90052 -9.89659 -9.88714 -9.88064 -1.01757 -0.98369 -0.91568 -0.75013 -0.72936 -0.68452 -0.67953 -0.62739 -0.61089 -0.56208 -0.54406 -0.50899 -0.49359 -0.48128 -0.45377 -0.43649 -0.43035 -0.40245 -0.39143 -0.38934 -0.38202 -0.37062 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13236 0.85931 0.94488 0.91195 1.00147 1.08632 1.34515 0.21117 0.27863 0.46708 1.13233 0.85936 0.94364 0.89554 1.02410 1.22984 1.18857 0.23656 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0.50877 0.25189 0.51133 0.25360 0.51702 0.26469 0.50983 0.24431 0.51255 0.25723 0.51872 0.21550 0.51762 0.22246 0.51998 0.21616 1.7474 -0.6264 1.3920 2.3203 -62.0992 -79.9010 -74.1599 -1.2330 -0.5214 -3.2492 9.9542 -7.8476 -2.1065 -1.2330 -0.5214 -3.2492 -51.1665 0.6739 -7.1010 1.9252 2.1141 -8.1659 -17.0300 -1.2407 -4.0391 8.9763 -2262.7828 -789.5845 -305.2716 -10.2405 -8.1591 6.5355 15.4285 -7.4082 4.9904 -555.1952 -436.4416 -182.7403 -14.8877 -4.0368 0.8794 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 0 168.10519999999997 AuxInfo=1/0/N:8,9,12,11,13,4,5,6,10,7,3,1,2/E:(1,2)(7,8)(12,13)/CRV:3.3,4.3,5.3,9.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s5;s6;s3s7;s10;s11;s3s12;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.429847 0.000000 2.950995 2.944076 0.000000 2.468437 2.484596 4.661530 0.000000 1.491042 2.897232 4.345789 1.543837 0.000000 2.913601 1.494262 4.335957 1.549002 2.558525 0.000000 1.467492 1.466238 2.483896 2.867901 2.433328 2.466187 0.000000 2.413170 4.286041 5.185451 2.571051 1.527779 3.933874 3.740325 0.000000 3.783647 2.512726 5.348751 2.599123 3.245712 1.542293 3.130981 4.669074 0.000000 2.406565 2.398598 1.407857 4.230759 3.740733 3.757381 1.487634 4.816635 4.439654 0.000000 3.570646 3.563310 2.282619 5.487816 4.871280 4.900106 2.627575 5.920501 5.290253 1.385320 0.000000 4.510981 4.504273 2.285843 6.493328 5.935905 5.950259 3.752920 6.834161 6.534917 2.280080 1.447680 0.000000 4.190729 4.185820 1.402434 6.048157 5.642106 5.638729 3.652796 6.423306 6.524244 2.251370 2.270855 1.384891 0.000000 2.724758 2.778367 4.503522 1.105518 2.159631 2.174738 3.283445 2.750448 3.521185 4.416078 5.769618 6.572419 5.903365 0.000000 3.434155 3.443921 5.767612 1.107516 2.187348 2.188878 3.864022 2.867351 2.770608 5.281975 6.490355 7.556955 7.151376 1.793155 0.000000 2.119234 3.275025 4.919313 2.192597 1.114743 2.834290 2.668580 2.176903 2.951557 4.027073 4.941755 6.175017 6.123053 3.090150 2.527913 0.000000 3.808825 2.038210 4.772608 2.182703 3.491863 1.104246 3.336663 4.718250 2.165927 4.429316 5.587821 6.493644 6.049224 2.407618 2.616263 3.882248 0.000000 2.107997 2.118820 3.406314 3.250824 2.668833 2.740777 1.115369 4.041862 2.812697 2.131787 2.784948 4.145896 4.379848 3.947818 4.050749 2.415928 3.732834 0.000000 3.394131 4.965864 6.213899 2.843616 2.178289 4.301720 4.589593 1.105314 4.859704 5.791650 6.892481 7.874083 7.484434 3.109449 2.695958 2.541027 5.011272 4.761463 0.000000 2.655173 4.433326 4.993453 2.820344 2.170670 4.211998 4.033447 1.103957 5.232233 4.932206 6.130019 6.851697 6.231082 2.544429 3.237003 3.094316 4.819574 4.590939 1.795454 0.000000 2.647909 4.870578 5.338517 3.522167 2.174635 4.726880 4.015150 1.103321 5.325601 4.903631 5.829297 6.719931 6.431556 3.761429 3.867678 2.502875 5.609216 4.198726 1.794927 1.787829 0.000000 3.530864 2.917485 5.425341 2.844398 2.949978 2.219578 2.995131 4.336415 1.104398 4.333977 5.050934 6.405366 6.548435 3.894725 3.009463 2.312124 3.108540 2.358260 4.532297 5.082408 4.808723 0.000000 4.401436 2.676770 5.411616 3.536866 4.153921 2.178709 3.415956 5.638159 1.103503 4.471946 5.137179 6.345423 6.445800 4.337971 3.816759 3.858486 2.524639 3.042326 5.916033 6.154975 6.237023 1.790522 0.000000 4.611030 3.452619 6.347754 2.918752 3.787659 2.181243 4.155911 5.034277 1.105746 5.507625 6.393267 7.629104 7.566134 3.817333 2.663628 3.478037 2.466079 3.860624 4.988707 5.608869 5.784087 1.783321 1.789857 0.000000 4.033878 4.027045 3.332742 5.853988 5.156938 5.201055 3.033549 6.262172 5.277025 2.208170 1.088335 2.273603 3.325366 6.311603 6.762469 4.987358 5.973082 2.765264 7.158846 6.641848 6.097895 4.883126 5.054606 6.368828 0.000000 5.543129 5.536609 3.335457 7.561745 6.962776 6.980228 4.781511 7.834436 7.473489 3.333902 2.275530 1.087840 2.210808 7.659632 8.615544 7.138730 7.515783 5.059628 8.878000 7.869134 7.644958 7.305869 7.207678 8.575238 2.755941 0.000000 4.948166 4.944787 2.111992 6.703296 6.380523 6.366826 4.561857 7.031271 7.381814 3.253064 3.349750 2.279824 1.086175 6.399472 7.810014 6.975380 6.658543 5.380889 8.098439 6.686474 7.064362 7.484068 7.317341 8.385998 4.388240 2.789709 0.000000 1.4428389 0.4929518 0.4220748 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5329 LenP2D= 18113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.78D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.054630389327 -614.116811589684 -0.062181200357 -614.268877922967 -0.152066333283 -614.275080827863 -0.006202904896 -614.295745870895 -0.020665043033 -614.297206548637 -0.001460677742 -614.297255047199 -0.000048498561 -614.297260239597 -0.000005192398 -614.297196063136 0.000064176461 -614.297196115130 -0.000000051994 -614.297196313310 -0.000000198180 -614.297196399325 -0.000000086015 -614.297196402718 -0.000000003394 -614.297196403071 -0.000000000353 -614.297196403119 -0.000000000048 -614.297196403128 -0.000000000010 -614.297196403 16 6.119638652697e+02 -3.110896874159e+03 1.046793291319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.87491058e-01 -2.46462201e-01 5.47655995e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011247635 0.019007887 0.001989297 -0.020853010 -0.011778359 -0.012053240 0.003431806 -0.001746080 0.003847894 0.005812146 0.003081447 -0.010783186 0.003702624 0.004510391 -0.000926679 0.009567604 -0.009968120 -0.010645362 -0.007124361 -0.000289676 -0.001809195 0.002901561 0.005691350 0.002518983 0.002637427 -0.008097555 0.002932621 0.011685324 -0.004847739 0.010349922 -0.002566996 0.002445908 -0.006056330 0.000089915 -0.001394727 0.003491806 0.001920092 0.001712891 -0.004455714 -0.001410580 0.000689575 0.003695601 0.002340168 -0.001404968 0.002369953 0.004569344 0.000571022 -0.000111596 0.007634586 0.003161099 0.007595960 -0.004260525 -0.000307179 0.003845399 0.007762483 0.000224894 0.000051090 -0.001200497 -0.003033018 -0.003546315 -0.000702584 0.000709094 0.004371867 0.000662811 0.004563698 0.005363661 -0.002470910 -0.002963073 -0.001148005 0.006211493 -0.001179442 -0.001874785 0.002707683 -0.004315823 0.010715277 -0.011673135 0.000257595 0.000874834 -0.010126833 0.004698909 -0.010603756 0.020853010 0.006301192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.306008446888 -614.306044788846 -0.000036341957 -614.306044168178 0.000000620668 -614.306045056999 -0.000000888821 -614.306045075186 -0.000000018187 -614.306045081387 -0.000000006201 -614.306045081756 -0.000000000370 -614.306045081812 -0.000000000056 -614.306045081802 0.000000000010 -614.306045082 9 6.113908631471e+02 -3.085669141580e+03 1.034553526921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.821111 -18.761599 -18.760939 -10.000911 -9.954836 -9.954069 -9.952583 -9.948554 -9.906644 -9.905761 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0.884029 0.892744 0.914283 0.936306 0.950069 0.963988 0.977726 0.997664 1.008409 1.038111 1.046412 1.090493 1.098886 1.099785 1.104763 1.122410 1.142616 1.170492 1.206294 1.224209 1.267282 1.288969 1.312151 1.330680 1.383697 1.443878 1.743485 1.774470 1.830306 22.356500 22.436303 22.485267 22.542752 22.568676 22.623072 22.635023 22.649061 22.663589 22.723986 41.514243 41.543463 41.569696 29.115647 29.116774 29.116983 15.960021 15.960375 15.960142 15.954186 15.956336 15.954948 15.955676 15.956337 15.956428 15.955844 2.477693 2.322168 2.658395 1.535210 1.774718 1.802224 1.534452 1.394106 1.785999 1.502028 1.598184 1.560722 1.517241 1.245459 1.524571 1.273231 1.294624 1.377203 1.427694 1.255105 1.589692 1.320327 1.223362 1.253142 1.218313 1.463194 1.232368 2.070035 1.577338 1.276121 2.068709 2.081589 1.632425 2.203016 2.168191 1.536886 1.948736 1.583551 1.951194 1.516622 1.416659 1.384442 1.830058 1.836631 1.486550 1.135713 1.328140 1.275891 1.336261 1.254786 1.451907 1.442607 1.409686 1.586394 1.199361 1.426265 1.297256 1.652425 1.471313 1.516328 1.469242 1.484238 1.645260 1.614397 1.483645 1.581087 1.409510 1.299374 1.602451 1.704803 1.513578 1.786361 1.603292 1.588355 1.875275 1.660964 1.741688 1.584428 1.738941 2.062227 2.104674 1.903461 2.153658 2.298671 1.833969 1.974166 1.784460 1.980844 2.051293 2.519117 1.987500 1.526176 2.455015 2.095852 2.635837 2.641425 2.337134 2.556833 2.625706 2.697714 2.634544 2.883883 2.871090 2.788487 2.956447 2.796122 2.914886 2.798290 3.044870 2.831788 2.833306 2.909653 2.866890 2.880021 2.677119 2.619096 2.815929 2.712637 2.689089 2.686056 2.700740 2.742469 2.749363 2.792400 2.942959 3.003534 3.123412 3.054860 2.967475 5.296692 5.287550 5.163602 57.403802 57.401337 57.416977 57.410322 57.406044 57.389695 57.384406 57.388762 57.379642 57.387184 105.844147 105.843271 105.848013 6.113908631471D+02 PT843.700S Mon Dec 4 18:54:47 2017 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 O O O C C 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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 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 -18.82111 -18.76160 -18.76094 -10.00091 -9.95484 -9.95407 -9.95258 -9.94855 -9.90664 -9.90576 -9.89998 -9.89316 -9.88628 -1.01207 -0.96225 -0.90058 -0.74345 -0.72624 -0.68568 -0.67847 -0.62584 -0.60636 -0.55652 -0.54210 -0.50704 -0.49163 -0.47533 -0.44601 -0.43235 -0.42767 -0.39968 -0.38837 -0.38697 -0.38008 -0.36848 -0.35953 -0.35434 -0.34189 -0.33790 -0.32986 -0.31106 -0.30882 -0.30101 -0.28018 -0.26308 -0.24373 -0.21336 -0.21044 -0.20232 -0.03593 0.02141 0.04988 0.07689 0.08530 0.09084 0.09774 0.09945 0.10906 0.12257 0.12441 0.12962 0.13396 0.13858 0.15036 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-0.77876 -0.20667 -1.45122 -2.03684 -0.12802 1.17644 -1.06051 0.53589 0.01292 -0.28130 -0.02734 -0.65996 -0.01646 0.33357 -0.27240 0.13068 -0.43740 -0.23216 -0.04838 0.13248 -0.18668 0.30651 -0.00769 -0.06079 0.02252 1.34737 -0.55592 -0.59991 0.58125 2.56776 0.71239 2.00662 0.67152 -1.32446 -0.33719 1.06200 0.96611 0.90081 -1.43788 0.67608 0.01355 -0.81282 -0.15603 -0.06908 -0.01735 -0.00678 -0.00194 -0.02605 0.00137 0.01624 -0.02536 -0.01009 0.03631 -0.06072 -0.00848 0.00321 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13247 0.85923 0.95098 0.92815 0.98819 1.06643 1.33790 0.22917 0.29050 0.46555 1.13245 0.85926 0.95065 0.91684 1.00194 1.20406 1.18992 0.25183 0.37707 0.35654 1.13241 0.85923 0.96256 0.88957 1.05727 1.19911 1.15799 0.20311 0.42297 0.31609 1.17427 0.81422 0.72641 0.60962 0.90192 0.86846 0.90420 0.18205 0.06211 0.15196 1.17448 0.81406 0.74529 0.52923 0.69579 0.91215 0.92338 0.00801 0.05674 0.12545 1.17449 0.81403 0.74568 0.55210 0.69046 0.90247 0.93267 0.03449 0.07483 0.14214 1.17451 0.81396 0.75636 0.59603 0.87992 0.73730 0.88657 0.05219 0.06205 0.15882 1.17422 0.81428 0.72603 0.69896 0.91613 0.86869 0.93463 0.20086 0.14100 0.24480 1.17423 0.81435 0.72608 0.68294 0.91837 0.90710 0.89013 0.23117 0.20839 0.16326 1.17438 0.81395 0.77050 0.32538 0.92580 0.85759 0.76104 -0.16811 0.18096 -0.03420 1.17434 0.81419 0.74982 0.53763 0.88627 0.82026 0.92940 0.04481 0.26527 0.21403 1.17436 0.81425 0.75402 0.47672 0.93290 0.81554 0.88047 0.15498 0.23540 0.02448 1.17446 0.81415 0.77454 0.45378 0.72081 0.86194 0.96013 0.05165 0.22376 0.13426 0.51027 0.25688 0.51018 0.29549 0.51737 0.29139 0.51927 0.24723 0.51450 0.28917 0.50878 0.28827 0.50795 0.26102 0.50870 0.25651 0.51269 0.27472 0.50801 0.24734 0.50854 0.26938 0.51195 0.23249 0.51084 0.23718 0.51081 0.23120 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.248557 -0.240553 -0.200318 -0.395231 0.015415 -0.063357 -0.117703 -0.719607 -0.716031 0.392710 -0.436011 -0.263128 -0.169483 0.232854 0.194333 0.191238 0.233493 0.196326 0.202951 0.231024 0.234792 0.212588 0.244649 0.222080 0.255561 0.251978 0.257991 0.00000 7.41364715e-01 -2.85412930e-01 6.86894775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8844 -0.7254 1.7459 2.6693 -60.3133 -80.3771 -74.9343 -1.1858 -0.4306 -2.7204 11.5616 -8.5022 -3.0594 -1.1858 -0.4306 -2.7204 -49.4011 -2.0155 0.0036 5.2423 2.0599 -8.2105 -15.0587 -0.9869 -1.3557 9.1695 -2333.8778 -799.9930 -308.1906 -33.3027 10.2065 -14.8980 13.9591 -6.7429 1.9385 -578.0483 -454.0463 -185.6907 -14.7044 -3.6170 -3.7205 0 -614.3060451 6.379E-9 8.485E-5 8.595782,-6.3211973,-2.2745847,-0.881631,-0.320157,-2.0225322 C01 [X(C10H14O3)] 0.7413647 -0.2854129 0.6868948 @ -0.000027082 0.000043450 0.000135689 -0.000057511 -0.000032335 0.000135165 0.000110137 0.000279103 0.000100081 -0.000008973 -0.000044521 -0.000020909 -0.000075295 -0.000030226 -0.000058171 -0.000080760 -0.000001565 -0.000091629 0.000256221 -0.000052839 -0.000299889 0.000022284 0.000012135 -0.000042654 0.000028499 0.000006262 -0.000049318 -0.000119106 -0.000076570 -0.000009739 0.000067401 -0.000070951 -0.000068821 -0.000012027 0.000197571 0.000034429 -0.000025760 -0.000315419 -0.000085262 0.000000358 0.000005044 -0.000003180 0.000035241 0.000004900 0.000016893 0.000038016 0.000014451 -0.000006516 0.000033510 0.000069012 0.000070020 -0.000033282 -0.000007583 0.000082904 0.000004389 -0.000001704 0.000015084 -0.000016592 0.000018631 -0.000060098 -0.000038272 0.000026850 0.000015799 -0.000022271 0.000055343 0.000062634 -0.000009953 -0.000035314 0.000025913 0.000050256 -0.000019205 0.000018299 -0.000027042 -0.000021446 0.000083529 -0.000050302 -0.000003121 0.000074437 -0.000042083 -0.000019958 -0.000074688 168.10519999999997 AuxInfo=1/0/N:8,9,12,11,13,4,5,6,10,7,3,1,2/E:(1,2)(7,8)(12,13)/CRV:3.3,4.3,5.3,9.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s5;s6;s3s7;s10;s11;s3s12;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000221629 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:8,9,12,11,13,4,5,6,10,7,3,1,2/E:(1,2)(7,8)(12,13)/CRV:3.3,4.3,5.3,9.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s5;s6;s3s7;s10;s11;s3s12;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26753.inp" -scrdir="/scratch/" chk=000221629-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221629 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 16 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000321 0.000091 0.016393 0.005234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.459620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.4186445070 158 368 158 49 49 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 27 27 27 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 0 168.10519999999997 AuxInfo=1/0/N:8,9,12,11,13,4,5,6,10,7,3,1,2/E:(1,2)(7,8)(12,13)/CRV:3.3,4.3,5.3,9.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s5;s6;s3s7;s10;s11;s3s12;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.429847 0.000000 2.950995 2.944076 0.000000 2.468437 2.484596 4.661531 0.000000 1.491042 2.897233 4.345789 1.543837 0.000000 2.913602 1.494262 4.335957 1.549003 2.558525 0.000000 1.467492 1.466237 2.483896 2.867901 2.433329 2.466187 0.000000 2.413170 4.286042 5.185451 2.571051 1.527779 3.933874 3.740325 0.000000 3.783648 2.512727 5.348752 2.599124 3.245712 1.542294 3.130982 4.669075 0.000000 2.406565 2.398598 1.407857 4.230760 3.740734 3.757381 1.487634 4.816636 4.439655 0.000000 3.570647 3.563311 2.282619 5.487816 4.871281 4.900106 2.627575 5.920502 5.290253 1.385320 0.000000 4.510982 4.504273 2.285842 6.493328 5.935905 5.950259 3.752920 6.834161 6.534918 2.280080 1.447680 0.000000 4.190729 4.185820 1.402433 6.048157 5.642107 5.638729 3.652796 6.423307 6.524245 2.251370 2.270856 1.384892 0.000000 2.724758 2.778366 4.503523 1.105518 2.159630 2.174738 3.283445 2.750448 3.521185 4.416079 5.769618 6.572419 5.903365 0.000000 3.434155 3.443922 5.767613 1.107516 2.187348 2.188878 3.864022 2.867351 2.770609 5.281976 6.490356 7.556956 7.151377 1.793155 0.000000 2.119234 3.275025 4.919313 2.192597 1.114743 2.834291 2.668581 2.176903 2.951558 4.027073 4.941756 6.175017 6.123054 3.090150 2.527913 0.000000 3.808825 2.038210 4.772609 2.182703 3.491863 1.104245 3.336663 4.718250 2.165927 4.429317 5.587821 6.493644 6.049224 2.407618 2.616264 3.882248 0.000000 2.107997 2.118821 3.406314 3.250824 2.668833 2.740778 1.115370 4.041862 2.812698 2.131787 2.784947 4.145896 4.379848 3.947818 4.050750 2.415929 3.732834 0.000000 3.394131 4.965864 6.213899 2.843616 2.178289 4.301720 4.589593 1.105315 4.859704 5.791650 6.892481 7.874083 7.484435 3.109449 2.695957 2.541026 5.011272 4.761463 0.000000 2.655173 4.433326 4.993453 2.820344 2.170669 4.211999 4.033447 1.103957 5.232233 4.932206 6.130019 6.851697 6.231082 2.544429 3.237002 3.094315 4.819575 4.590939 1.795454 0.000000 2.647909 4.870579 5.338517 3.522167 2.174636 4.726881 4.015151 1.103321 5.325602 4.903632 5.829297 6.719931 6.431557 3.761429 3.867678 2.502875 5.609217 4.198726 1.794927 1.787828 0.000000 3.530864 2.917486 5.425341 2.844399 2.949978 2.219579 2.995132 4.336415 1.104398 4.333977 5.050934 6.405366 6.548435 3.894725 3.009464 2.312124 3.108540 2.358261 4.532296 5.082407 4.808723 0.000000 4.401436 2.676770 5.411616 3.536866 4.153921 2.178709 3.415955 5.638159 1.103502 4.471946 5.137178 6.345423 6.445799 4.337971 3.816760 3.858487 2.524639 3.042326 5.916033 6.154975 6.237023 1.790522 0.000000 4.611031 3.452619 6.347754 2.918752 3.787659 2.181243 4.155911 5.034277 1.105746 5.507626 6.393267 7.629104 7.566135 3.817333 2.663628 3.478037 2.466079 3.860624 4.988707 5.608869 5.784087 1.783321 1.789858 0.000000 4.033878 4.027045 3.332741 5.853988 5.156938 5.201054 3.033548 6.262172 5.277025 2.208169 1.088334 2.273602 3.325366 6.311602 6.762469 4.987358 5.973081 2.765264 7.158845 6.641847 6.097895 4.883125 5.054605 6.368828 0.000000 5.543129 5.536609 3.335457 7.561745 6.962777 6.980228 4.781511 7.834436 7.473490 3.333901 2.275530 1.087840 2.210808 7.659632 8.615544 7.138730 7.515783 5.059627 8.878000 7.869134 7.644958 7.305869 7.207677 8.575238 2.755941 0.000000 4.948166 4.944787 2.111992 6.703296 6.380523 6.366826 4.561857 7.031271 7.381814 3.253064 3.349750 2.279824 1.086175 6.399472 7.810014 6.975380 6.658542 5.380889 8.098439 6.686474 7.064362 7.484068 7.317341 8.385998 4.388240 2.789710 0.000000 C10H14O3 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 0 168.10519999999997 AuxInfo=1/0/N:8,9,12,11,13,4,5,6,10,7,3,1,2/E:(1,2)(7,8)(12,13)/CRV:3.3,4.3,5.3,9.3/rA:27OOOCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1s2;s5;s6;s3s7;s10;s11;s3s12;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4428385 0.4929518 0.4220747 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= 5671 NPrTT= 28756 LenC2= 5329 LenP2D= 18113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.78D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.076646889652 -614.133314053404 -0.056667163751 -614.277145710232 -0.143831656829 -614.285385835346 -0.008240125114 -614.304452156523 -0.019066321177 -614.306112539672 -0.001660383149 -614.306173739596 -0.000061199924 -614.306179178657 -0.000005439061 -614.306011375937 0.000167802720 -614.306011507756 -0.000000131819 -614.306011683775 -0.000000176019 -614.306011790372 -0.000000106597 -614.306011797534 -0.000000007162 -614.306011798066 -0.000000000532 -614.306011798181 -0.000000000115 -614.306011798199 -0.000000000018 -614.306011798 16 6.113909804517e+02 -3.085669234991e+03 1.034553598234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 1.76D+02 7.62D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 4.30D+01 1.40D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 2.65D-01 5.14D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 6.31D-05 7.26D-04. 46 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 6.54D-09 7.84D-06. 4 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 6.02D-13 7.41D-08. 1 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 2.08D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.959 -1.318 96.234 -1.331 -7.144 97.599 226.485 -2.853 145.891 -4.936 -20.527 186.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1146.100S Mon Dec 4 18:59:42 2017 -18.82111 -18.76159 -18.76094 -10.00091 -9.95483 -9.95407 -9.95258 -9.94855 -9.90664 -9.90576 -9.89998 -9.89315 -9.88628 -1.01207 -0.96225 -0.90058 -0.74345 -0.72624 -0.68568 -0.67847 -0.62584 -0.60635 -0.55652 -0.54210 -0.50704 -0.49162 -0.47532 -0.44601 -0.43235 -0.42767 -0.39968 -0.38837 -0.38697 -0.38008 -0.36848 -0.35953 -0.35434 -0.34189 -0.33790 -0.32986 -0.31105 -0.30882 -0.30101 -0.28018 -0.26308 -0.24372 -0.21336 -0.21043 -0.20231 -0.03593 0.02141 0.04988 0.07689 0.08529 0.09084 0.09775 0.09945 0.10906 0.12258 0.12441 0.12962 0.13396 0.13858 0.15036 0.15575 0.15973 0.16812 0.17116 0.17652 0.18476 0.19905 0.21345 0.21698 0.22154 0.22926 0.23860 0.25987 0.26765 0.27320 0.28298 0.29207 0.29375 0.30691 0.31683 0.31896 0.32679 0.33423 0.34388 0.35666 0.36278 0.36448 0.37700 0.38182 0.39350 0.40082 0.40865 0.42590 0.43821 0.45453 0.45819 0.46973 0.48807 0.49362 0.52914 0.57360 0.59191 0.60549 0.63190 0.65275 0.68277 0.71254 0.77859 0.81862 0.82564 0.85249 0.87229 0.88403 0.89275 0.91428 0.93631 0.95007 0.96398 0.97774 0.99766 1.00841 1.03811 1.04641 1.09050 1.09889 1.09979 1.10477 1.12241 1.14262 1.17050 1.20630 1.22421 1.26729 1.28898 1.31216 1.33070 1.38370 1.44388 1.74349 1.77449 1.83029 22.35650 22.43631 22.48527 22.54275 22.56868 22.62307 22.63503 22.64906 22.66359 22.72399 41.51425 41.54347 41.56970 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.248559 -0.240549 -0.200331 -0.395168 0.015374 -0.063336 -0.117631 -0.719583 -0.716011 0.392687 -0.435985 -0.263138 -0.169488 0.232842 0.194312 0.191238 0.233485 0.196291 0.202945 0.231013 0.234784 0.212582 0.244640 0.222068 0.255547 0.251979 0.257994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.248559 -0.240549 -0.200331 0.031986 0.206612 0.170149 0.078660 -0.050841 -0.036722 0.392687 -0.180438 -0.011158 0.088506 0.00000 7.46696688e-01 -3.16999606e-01 6.67091961e-01 1.47959265e+02 -1.31785010e+00 9.62336485e+01 -1.33114221e+00 -7.14391944e+00 9.75986641e+01 -20.5730 -7.2009 -0.0009 -0.0008 -0.0007 3.4911 44.4172 73.6741 88.7104 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 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 44.2742 73.6582 88.7093 134.8715 154.7818 196.3247 201.9752 224.6930 262.8618 307.5359 339.7911 377.6922 394.5732 441.2582 469.0349 567.5237 594.8103 652.0202 673.3498 732.8598 754.7471 792.1469 815.5933 832.7442 852.9815 873.1218 875.8437 883.2975 891.2289 899.6081 926.6427 973.4614 990.7070 1013.5832 1027.5645 1048.1080 1094.5489 1118.8305 1137.4036 1145.9054 1152.0650 1205.2552 1231.1111 1251.2939 1269.7493 1282.4318 1316.4396 1329.1221 1336.4947 1348.6486 1367.2376 1374.7656 1382.1707 1387.9395 1434.8789 1458.4303 1468.9519 1478.1034 1480.3571 1487.0113 1599.9016 2910.6679 2925.3581 2986.2964 2990.1966 2994.9733 3037.8802 3062.7291 3079.2667 3089.7779 3095.9049 3099.9536 3219.1937 3234.4874 3268.6722 4.3495 4.0494 4.3982 3.1049 2.8710 1.0779 1.1258 3.6263 3.1484 3.2789 3.9642 3.7510 3.8380 3.6049 2.3735 4.4341 2.9697 4.2332 3.8650 1.2633 3.7788 2.7318 1.6812 2.5564 3.7193 2.0518 3.2290 3.1523 2.8634 2.2827 2.2178 2.6587 1.9638 1.5644 1.3579 2.5415 2.6932 1.9326 1.6307 1.9073 2.5222 1.4514 1.3979 3.4301 1.2941 1.2593 1.2865 1.4649 1.2440 1.5255 1.6853 1.9403 1.2335 1.2838 1.0937 1.0470 1.0575 1.0530 1.0823 3.9823 6.7992 1.0826 1.0825 1.0376 1.0385 1.0561 1.0884 1.1017 1.0981 1.0992 1.0998 1.1003 1.0928 1.0983 1.1083 0.0050 0.0129 0.0204 0.0333 0.0405 0.0245 0.0271 0.1079 0.1282 0.1827 0.2697 0.3153 0.3521 0.4135 0.3077 0.8414 0.6190 1.0603 1.0325 0.3998 1.2682 1.0100 0.6589 1.0445 1.5944 0.9216 1.4594 1.4491 1.3400 1.0884 1.1220 1.4844 1.1357 0.9469 0.8448 1.6450 1.9010 1.4254 1.2429 1.4756 1.9723 1.2422 1.2483 3.1643 1.2293 1.2203 1.3136 1.5247 1.3092 1.6348 1.8562 2.1607 1.3884 1.4570 1.3267 1.3121 1.3445 1.3555 1.3974 5.1882 10.2540 5.4039 5.4580 5.4521 5.4706 5.5813 5.9181 6.0890 6.1344 6.1830 6.2105 6.2297 6.6722 6.7699 6.9770 0.2353 2.7259 3.7572 1.0731 1.2706 0.0418 0.0894 0.5709 0.6524 0.7208 0.9885 6.1715 3.2104 1.5510 3.4381 3.4156 6.1120 1.7601 3.4353 80.6016 0.9514 27.8244 50.0742 14.4828 21.5936 31.5364 12.8471 82.6507 28.3829 5.1864 22.3044 71.7506 39.6944 29.5611 3.9388 7.7132 81.1875 71.0461 20.3147 10.0974 10.5709 1.6424 26.5017 18.4776 34.7631 1.7769 28.2884 28.6666 3.5556 9.2374 7.1256 18.1309 30.5426 20.9674 9.0170 8.1461 11.7051 9.9749 4.4069 12.5747 11.3580 48.5116 62.0649 20.7663 13.1191 40.7605 19.2678 21.9426 50.4436 32.1073 26.5047 30.1554 4.3499 0.6379 0.8003 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 -0.03 0.04 0.02 0.27 0.11 0.00 -0.04 -0.01 0.00 0.01 -0.05 0.00 -0.04 0.06 0.00 0.00 0.01 -0.01 0.01 -0.13 0.00 0.03 0.11 0.00 0.00 0.00 -0.02 -0.26 -0.11 -0.01 -0.16 -0.07 0.02 0.17 0.06 -0.01 -0.09 -0.03 0.00 -0.03 -0.02 0.02 0.06 -0.03 0.01 -0.09 0.09 0.00 0.02 0.02 -0.01 0.02 -0.15 -0.03 -0.04 -0.15 0.00 0.05 -0.16 0.01 0.09 0.08 -0.01 0.04 0.17 -0.01 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