Gaussian 09 GINC-KIMIK2068 CBGUSER 000222514 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 184.14919999999995 0 1 AuxInfo=1/0/N:6,7,15,14,13,11,3,10,9,2,8,4,12,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s4;s8;s5;s1s9s10;s8;s11;s13s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4327.inp" -scrdir="/scratch/" chk=000222514.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 000222514 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 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 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 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 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 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 R31 R32 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 12 31 3 6 7 16 4 17 18 5 9 8 11 19 20 21 22 23 24 10 13 12 25 12 26 14 27 15 28 15 29 30 1.3759 0.9868 1.5501 1.5312 1.5324 1.1213 1.5045 1.1098 1.111 1.4416 1.3798 1.424 1.4308 1.098 1.0945 1.0952 1.0957 1.0971 1.094 1.4237 1.4343 1.4237 1.0853 1.3777 1.0861 1.3718 1.0921 1.3707 1.0887 1.4253 1.0874 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 12 3 3 3 6 6 7 2 2 2 4 4 17 3 3 5 4 4 8 2 2 2 19 19 20 2 2 2 22 22 23 5 5 10 4 4 12 8 8 12 5 5 14 1 1 9 8 8 15 11 11 15 13 13 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 6 7 16 7 16 16 4 17 18 17 18 18 5 9 9 8 11 11 19 20 21 20 21 21 22 23 24 23 24 24 10 13 13 12 25 25 12 26 26 14 27 27 9 10 10 15 28 28 15 29 29 14 30 30 112.1469 111.7088 111.7918 106.4428 110.6865 108.094 107.8813 114.1145 108.8153 108.5863 109.6609 110.3489 104.8961 120.8499 119.3514 119.7919 119.3893 122.3228 118.2867 111.6036 111.8393 111.3376 107.1394 107.1808 107.4835 111.1055 111.4727 111.7724 107.0315 107.5154 107.7136 120.203 119.368 120.4287 119.3979 121.0538 119.5473 118.3857 120.7682 120.8456 121.3189 118.3362 120.3444 120.8668 116.3205 122.8126 120.5883 118.3683 121.0434 120.118 121.0401 118.8418 120.3122 120.9388 118.7488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 31 31 6 6 6 7 7 7 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 2 2 17 17 18 18 3 3 9 9 3 3 5 5 4 4 11 11 4 4 8 8 5 5 13 13 5 5 10 10 4 4 25 25 8 8 26 26 5 5 27 27 8 8 28 28 11 11 29 29 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 9 10 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 5 9 5 9 5 9 8 11 8 11 12 25 12 25 10 13 10 13 14 27 14 27 12 26 12 26 15 28 15 28 1 10 1 10 1 9 1 9 15 29 15 29 14 30 14 30 13 30 13 30 -0.4308 179.7066 -59.2322 177.9514 64.3044 65.4243 -57.392 -171.039 -177.0097 60.1739 -53.473 60.1039 -59.9077 179.8251 -65.167 174.8214 54.5542 176.886 56.8744 -63.3929 174.1068 -66.605 54.0043 -60.6692 58.6191 179.2284 57.4077 176.696 -62.6947 96.5098 -84.4404 -141.1355 37.9143 -26.0696 152.9803 -179.3033 1.1059 1.651 -177.9398 179.5872 -0.0544 -1.3527 179.0056 -0.8232 179.3721 178.7841 -1.0205 -179.5584 0.6911 0.8465 -178.904 -0.2782 179.9881 179.5244 -0.2094 0.5154 -179.5785 -179.2888 0.6174 -179.6257 0.2278 0.0214 179.8749 -179.5411 0.5992 0.1924 -179.6672 -0.1406 179.9889 179.605 -0.2656 0.2043 -179.9737 -179.6993 0.1227 -0.3978 179.7764 179.4756 -0.3503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7060 LenP2D= 24055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.10D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00325 0.00357 0.01035 0.01557 0.01692 0.01718 0.01815 0.01938 0.01962 0.01977 0.01997 0.02054 0.02071 0.02076 0.02104 0.02162 0.02203 0.02233 0.02316 0.03618 0.04614 0.04918 0.05191 0.05366 0.05458 0.05552 0.05566 0.05608 0.09919 0.13323 0.13537 0.15555 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16014 0.16022 0.16235 0.17948 0.20210 0.21674 0.22083 0.22751 0.23409 0.23722 0.24580 0.24969 0.25046 0.28842 0.29283 0.29478 0.30103 0.31470 0.32450 0.32635 0.32700 0.33953 0.34109 0.34146 0.34224 0.34336 0.34358 0.34662 0.34811 0.34924 0.35010 0.35129 0.35326 0.35514 0.38277 0.39028 0.40185 0.41215 0.41783 0.43896 0.47650 0.48509 0.48746 0.48895 0.50018 0.50835 RFO step: Lambda=-3.58047155D-07. 1 2 0.00064069 0.00000033 0.00000026 0.00000011 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 R31 R32 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 A52 A53 A54 A55 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.66086 1.86929 2.96683 2.92193 2.92390 2.10017 2.88211 2.09343 2.08946 2.73917 2.64995 2.75002 2.71460 2.08840 2.08919 2.09027 2.08969 2.08863 2.09207 2.70020 2.71476 2.70001 2.07673 2.63261 2.06795 2.63919 2.06715 2.63546 2.07195 2.70306 2.07026 2.07047 1.93315 1.97323 1.96442 1.83530 1.92948 1.88051 1.87376 2.02852 1.86937 1.88468 1.89283 1.92790 1.85188 2.14350 2.06875 2.07089 2.07636 2.14879 2.05796 1.94051 1.94995 1.92679 1.88092 1.88310 1.87997 1.92638 1.94087 1.94631 1.88017 1.88055 1.88711 2.10010 2.08125 2.10182 2.12576 2.07781 2.07960 2.08639 2.10616 2.09059 2.12158 2.08465 2.07695 2.11975 2.05683 2.10660 2.11376 2.06808 2.10133 2.09886 2.09528 2.08904 2.09293 2.09983 2.09042 0.00087 3.13698 -1.08886 3.07579 1.08796 1.11286 -1.00567 -2.99350 -3.13592 1.02873 -0.95910 1.08802 -1.01415 -3.10578 -1.13223 3.04878 0.95716 3.10833 1.00616 -1.08547 3.03141 -1.16610 0.94172 -1.02668 1.05900 -3.11636 1.02011 3.10579 -1.06958 1.66251 -1.48953 -2.51464 0.61650 -0.49203 2.63911 -3.13429 0.02107 0.01776 -3.11006 3.12660 -0.01967 -0.02500 3.11191 0.00043 -3.13596 3.12898 -0.00742 3.12997 -0.00855 0.00201 -3.13651 -0.01208 3.13980 3.12426 -0.00705 0.00663 -3.13973 -3.12976 0.00707 -3.13364 0.01359 0.01263 -3.12332 -3.13070 0.00545 0.00070 3.13685 0.00441 -3.13689 -3.14024 0.00164 -0.00022 3.13821 -3.13695 0.00147 -0.00537 3.13937 3.13593 -0.00251 0.00009 -0.00006 0.00002 0.00001 0.00006 -0.00002 0.00001 0.00002 0.00005 -0.00014 0.00009 0.00010 -0.00008 0.00002 0.00003 0.00002 0.00002 0.00004 0.00003 0.00006 -0.00002 0.00008 -0.00003 0.00001 0.00002 0.00010 0.00007 0.00012 0.00002 0.00007 0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00015 0.00013 0.00002 0.00004 -0.00011 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00000 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00007 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00003 0.00005 0.00005 -0.00007 0.00004 0.00002 0.00005 -0.00010 0.00005 0.00000 -0.00001 0.00007 0.00008 0.00007 0.00008 0.00007 0.00007 0.00002 0.00006 0.00011 0.00009 0.00008 0.00006 0.00006 0.00005 0.00006 0.00004 0.00014 0.00004 0.00003 -0.00020 0.00004 0.00003 -0.00016 -0.00001 0.00003 0.00007 0.00017 -0.00006 -0.00005 -0.00011 -0.00013 0.00018 -0.00005 0.00012 -0.00008 0.00002 -0.00011 0.00008 0.00002 -0.00001 -0.00009 0.00004 0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00006 0.00000 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-0.00031 0.00026 0.00069 0.00049 -0.00086 -0.00118 -0.00122 -0.00084 -0.00116 -0.00119 -0.00077 -0.00109 -0.00112 0.00112 0.00114 0.00107 0.00103 0.00106 0.00098 0.00106 0.00108 0.00101 -0.00076 -0.00082 -0.00073 -0.00075 -0.00081 -0.00071 -0.00083 -0.00088 -0.00079 0.00063 -0.00006 0.00093 0.00024 0.00097 0.00028 -0.00048 0.00018 0.00020 0.00087 0.00025 0.00010 -0.00041 -0.00056 0.00014 0.00032 -0.00050 -0.00031 -0.00020 -0.00041 0.00046 0.00025 -0.00027 0.00003 -0.00046 -0.00016 0.00000 0.00007 0.00019 0.00026 0.00007 0.00029 0.00022 0.00043 0.00027 0.00006 -0.00003 -0.00024 -0.00029 -0.00022 -0.00009 -0.00002 0.00017 -0.00006 0.00010 -0.00013 -0.00003 0.00020 -0.00010 0.00013 2.66112 1.86923 2.96690 2.92196 2.92408 2.10013 2.88213 2.09346 2.08957 2.73890 2.65013 2.75030 2.71442 2.08842 2.08925 2.09031 2.08972 2.08872 2.09213 2.70032 2.71467 2.70011 2.07663 2.63261 2.06798 2.63939 2.06730 2.63569 2.07200 2.70312 2.07028 2.07052 1.93293 1.97319 1.96451 1.83530 1.92946 1.88044 1.87377 2.02830 1.86958 1.88462 1.89307 1.92780 1.85184 2.14304 2.06912 2.07097 2.07647 2.14849 2.05814 1.94049 1.94996 1.92683 1.88090 1.88305 1.88001 1.92635 1.94101 1.94629 1.88007 1.88054 1.88712 2.09997 2.08113 2.10207 2.12558 2.07774 2.07986 2.08634 2.10634 2.09046 2.12151 2.08469 2.07699 2.11988 2.05653 2.10676 2.11376 2.06824 2.10117 2.09883 2.09503 2.08933 2.09297 2.09952 2.09068 0.00156 3.13746 -1.08972 3.07461 1.08675 1.11203 -1.00683 -2.99469 -3.13669 1.02764 -0.96023 1.08913 -1.01302 -3.10472 -1.13120 3.04984 0.95814 3.10939 1.00724 -1.08446 3.03064 -1.16692 0.94099 -1.02743 1.05820 -3.11708 1.01928 3.10491 -1.07037 1.66314 -1.48959 -2.51372 0.61674 -0.49107 2.63939 -3.13478 0.02125 0.01797 -3.10919 3.12684 -0.01957 -0.02542 3.11136 0.00057 -3.13564 3.12848 -0.00773 3.12977 -0.00896 0.00247 -3.13626 -0.01234 3.13983 3.12380 -0.00721 0.00664 -3.13966 -3.12956 0.00733 -3.13357 0.01388 0.01285 -3.12289 -3.13044 0.00551 0.00067 3.13661 0.00412 -3.13711 -3.14033 0.00162 -0.00005 3.13815 -3.13685 0.00134 -0.00540 3.13957 3.13583 -0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000035 0.002273 0.000641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.979134e-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 R31 R32 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 12 31 3 6 7 16 4 17 18 5 9 8 11 19 20 21 22 23 24 10 13 12 25 12 26 14 27 15 28 15 29 30 1.4081 0.9892 1.57 1.5462 1.5473 1.1114 1.5251 1.1078 1.1057 1.4495 1.4023 1.4552 1.4365 1.1051 1.1056 1.1061 1.1058 1.1053 1.1071 1.4289 1.4366 1.4288 1.099 1.3931 1.0943 1.3966 1.0939 1.3946 1.0964 1.4304 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 3 3 3 6 6 7 2 2 2 4 4 17 3 3 5 4 4 8 2 2 2 19 19 20 2 2 2 22 22 23 5 5 10 4 4 12 8 8 12 5 5 14 1 1 9 8 8 15 11 11 15 13 13 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 6 7 16 7 16 16 4 17 18 17 18 18 5 9 9 8 11 11 19 20 21 20 21 21 22 23 24 23 24 24 10 13 13 12 25 25 12 26 26 14 27 27 9 10 10 15 28 28 15 29 29 14 30 30 110.7614 113.0577 112.5529 105.1547 110.5512 107.745 107.3584 116.2258 107.107 107.984 108.4509 110.4606 106.1047 122.8135 118.5304 118.6534 118.9667 123.1165 117.9123 111.1828 111.724 110.397 107.7689 107.8938 107.7146 110.3733 111.2035 111.5152 107.7259 107.7476 108.1235 120.3271 119.2466 120.4256 121.7973 119.0498 119.1524 119.5412 120.6741 119.7821 121.5577 119.4418 119.0003 121.4526 117.8475 120.6991 121.1096 118.4922 120.3976 120.256 120.0506 119.6934 119.9159 120.3115 119.7723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 D71 D72 D73 D74 D75 D76 D77 D78 31 31 6 6 6 7 7 7 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 2 2 17 17 18 18 3 3 9 9 3 3 5 5 4 4 11 11 4 4 8 8 5 5 13 13 5 5 10 10 4 4 25 25 8 8 26 26 5 5 27 27 8 8 28 28 11 11 29 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 9 10 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 5 9 5 9 5 9 8 11 8 11 12 25 12 25 10 13 10 13 14 27 14 27 12 26 12 26 15 28 15 28 1 10 1 10 1 9 1 9 15 29 15 29 14 30 14 30 13 30 13 0.0498 179.7354 -62.3869 176.2299 62.3357 63.7624 -57.6208 -171.515 -179.6752 58.9416 -54.9526 62.3387 -58.1068 -177.9482 -64.8721 174.6824 54.841 178.0943 57.6488 -62.1926 173.6869 -66.8124 53.9566 -58.8242 60.6765 -178.5545 58.4479 177.9486 -61.2825 95.2548 -85.3439 -144.0785 35.3227 -28.1914 151.2098 -179.5817 1.2071 1.0178 -178.1934 179.1408 -1.127 -1.4326 178.2995 0.0248 -179.6773 179.2772 -0.425 179.3341 -0.4898 0.115 -179.7088 -0.6919 179.8973 179.0067 -0.4041 0.38 -179.8931 -179.3219 0.405 -179.5444 0.7789 0.7238 -178.953 -179.376 0.3121 0.0401 179.7283 0.2526 -179.7307 -179.9228 0.094 -0.0125 179.8061 -179.7342 0.0843 -0.3076 179.8729 179.6757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,11,3,10,9,2,8,4,12,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s4;s8;s5;s1s9s10;s8;s11;s13s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.605393 0.000000 4.925551 1.550076 0.000000 3.682121 2.563529 1.504459 0.000000 4.170608 3.493963 2.562440 1.441642 0.000000 6.098125 1.531231 2.550154 3.061018 3.404138 0.000000 5.134463 1.532355 2.552334 3.123702 4.281888 2.520024 0.000000 3.644054 4.720422 3.858990 2.474060 1.423996 4.525842 5.235964 0.000000 2.435165 3.322261 2.490422 1.379785 2.441058 3.998343 3.245298 2.826553 0.000000 2.339245 5.177509 4.352177 2.847861 2.468706 5.217415 5.300625 1.423711 2.459764 0.000000 5.599852 3.765107 2.979401 2.516236 1.430828 3.360662 4.922555 2.450735 3.762263 3.760856 0.000000 1.375933 4.588477 3.800157 2.420571 2.795085 4.975647 4.433741 2.406195 1.423676 1.377652 4.224949 0.000000 4.819610 5.828935 5.029762 3.783715 2.467409 5.361998 6.482267 1.434260 4.260690 2.480410 2.805536 3.723501 0.000000 6.382399 5.049250 4.351072 3.769428 2.443307 4.399203 6.187955 2.819963 4.884224 4.243594 1.371824 5.049084 2.425418 0.000000 6.048487 5.960544 5.221194 4.272216 2.830804 5.309565 6.876922 2.436557 5.086261 3.732952 2.424005 4.842665 1.370722 1.425345 0.000000 6.600624 1.121324 2.155015 3.486085 4.387499 2.160686 2.158854 5.700371 4.276558 6.222465 4.426426 5.609699 6.756080 5.687908 6.749989 0.000000 4.979858 2.178116 1.109848 2.149121 3.389382 3.498194 2.766241 4.564808 2.660698 4.833560 3.919676 4.048588 5.815108 5.279059 6.101761 2.467568 0.000000 5.767886 2.175989 1.111021 2.158758 2.686628 2.817350 3.494232 4.089646 3.369529 4.861828 2.572795 4.550097 5.040576 3.880911 4.959801 2.419275 1.760708 0.000000 5.415140 2.188247 2.818691 2.744738 2.846168 1.098032 2.828899 3.727111 3.566747 4.379406 3.029469 4.288090 4.529230 3.952069 4.620273 3.093055 3.833804 3.211714 0.000000 6.770617 2.188496 2.819191 3.419921 3.450773 1.094502 3.483838 4.660442 4.589577 5.596188 2.949838 5.538768 5.291577 3.859384 4.967458 2.492684 3.817699 2.639642 1.764070 0.000000 6.806939 2.182805 3.509781 4.066213 4.440113 1.095234 2.739649 5.463273 4.848316 6.074789 4.381409 5.790942 6.248581 5.307322 6.181595 2.528263 4.338436 3.813240 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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 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|30 H 1S|2S|31 H 1S|2S 1.13226 0.85948 0.94594 0.88936 1.10039 1.07502 1.29871 0.30024 0.31460 0.51416 1.17436 0.81419 0.72801 0.53163 0.86807 0.87295 0.86218 0.06732 0.07040 0.03359 1.17424 0.81413 0.71810 0.69874 0.88950 0.90726 0.88850 0.16155 0.21730 0.15546 1.17437 0.81381 0.75730 0.36566 0.90350 0.91887 0.77152 -0.21161 -0.11651 0.14401 1.17428 0.81373 0.74865 0.47717 0.90614 0.91639 0.81037 -0.06356 -0.08587 0.17437 1.17422 0.81430 0.72532 0.69109 0.91516 0.91185 0.89678 0.17836 0.21303 0.18538 1.17423 0.81430 0.72629 0.68454 0.90892 0.89980 0.91316 0.20810 0.18053 0.22026 1.17433 0.81376 0.75581 0.42956 0.91608 0.91988 0.78245 -0.18892 -0.19533 0.14957 1.17426 0.81399 0.74170 0.56720 0.91086 0.92571 0.82772 0.23741 0.17275 0.27646 1.17424 0.81399 0.74240 0.58114 0.91499 0.92246 0.82696 0.24429 0.16628 0.24968 1.17434 0.81393 0.75392 0.51721 0.93463 0.91542 0.78283 0.09402 0.11439 0.24118 1.17442 0.81393 0.77621 0.29137 0.96113 0.76834 0.82400 -0.10013 -0.00008 0.16676 1.17434 0.81397 0.75234 0.54262 0.90865 0.93614 0.78762 0.12877 0.15858 0.24324 1.17435 0.81409 0.75100 0.53177 0.91459 0.93039 0.78634 0.01124 0.16656 0.22286 1.17438 0.81411 0.75409 0.52396 0.92513 0.92282 0.77499 0.14704 -0.00959 0.21674 0.51359 0.28407 0.51345 0.26742 0.51547 0.27020 0.51290 0.24896 0.51706 0.27361 0.51551 0.27039 0.51514 0.26303 0.51452 0.24657 0.51715 0.27629 0.51989 0.23730 0.51451 0.21929 0.52044 0.25226 0.51983 0.23696 0.52030 0.24894 0.51958 0.25061 0.48586 0.16040 -2.1185 0.6280 0.5100 2.2677 -79.7232 -86.3539 -93.5446 6.1092 -3.5144 0.1451 6.8174 0.1867 -7.0040 6.1092 -3.5144 0.1451 41.3381 -3.0759 5.9588 -10.5508 -15.5353 -5.1616 1.1734 -4.5598 13.4143 5.5978 -2287.5573 -1684.0829 -323.7445 50.5972 -61.2045 150.7727 -21.6062 -16.9816 -14.1889 -591.4235 -461.2024 -349.2142 -5.8829 -14.7634 -5.1514 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 0 0 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,11,3,10,9,2,8,4,12,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s4;s8;s5;s1s9s10;s8;s11;s13s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.713934 0.000000 4.989833 1.569979 0.000000 3.761691 2.628148 1.525145 0.000000 4.258912 3.578888 2.612114 1.449508 0.000000 6.339279 1.546219 2.599452 3.195532 3.568121 0.000000 5.233932 1.547259 2.592718 3.199352 4.353115 2.542534 0.000000 3.712502 4.833386 3.925926 2.502396 1.455248 4.749378 5.323737 0.000000 2.474588 3.400624 2.517039 1.402293 2.452924 4.166971 3.342914 2.827110 0.000000 2.399173 5.278139 4.402567 2.878953 2.501873 5.444128 5.383624 1.428886 2.452463 0.000000 5.693168 3.867499 3.061940 2.537685 1.436506 3.495116 5.003295 2.477596 3.790874 3.792284 0.000000 1.408067 4.687992 3.852155 2.473717 2.850948 5.197339 4.524930 2.438323 1.428784 1.393116 4.285743 0.000000 4.885844 5.953495 5.106544 3.812238 2.494860 5.595224 6.573256 1.436587 4.263571 2.486880 2.829639 3.753667 0.000000 6.484111 5.185440 4.458537 3.812786 2.472645 4.576390 6.294073 2.850270 4.924550 4.279073 1.396598 5.117327 2.445566 0.000000 6.144150 6.103629 5.323469 4.318165 2.869156 5.531184 6.986498 2.465578 5.118299 3.766283 2.451458 4.903653 1.394623 1.430395 0.000000 6.654119 1.111364 2.147615 3.518725 4.464724 2.161806 2.157591 5.801986 4.307797 6.294394 4.552742 5.665068 6.884187 5.857853 6.914073 0.000000 4.978368 2.171464 1.107797 2.150057 3.426958 3.522554 2.781898 4.604047 2.643706 4.842378 4.010804 4.046648 5.869490 5.393348 6.196443 2.424894 0.000000 5.839564 2.181589 1.105695 2.174304 2.758129 2.841790 3.520583 4.184108 3.389956 4.930899 2.699488 4.611305 5.154849 4.035160 5.103956 2.410276 1.768990 0.000000 5.720780 2.201597 2.884852 2.911630 3.029928 1.105134 2.843695 3.983742 3.782345 4.657657 3.133018 4.568337 4.775962 4.090412 4.826855 3.095226 3.884330 3.256638 0.000000 7.009015 2.208729 2.860136 3.541875 3.629005 1.105553 3.515651 4.904985 4.740909 5.831920 3.120467 5.757591 5.561956 4.085030 5.234864 2.504970 3.838475 2.658549 1.785859 0.000000 7.077544 2.192366 3.555326 4.211648 4.624715 1.106123 2.751185 5.721628 5.034861 6.339520 4.538189 6.040125 6.528842 5.519575 6.449544 2.515225 4.347204 3.833235 1.787739 1.786041 0.000000 6.150683 2.192750 3.547931 4.232126 5.272644 2.782561 1.105818 6.235310 4.407001 6.324725 5.787853 5.510462 7.411444 7.019437 7.752952 2.484719 3.763253 4.346583 3.200932 3.780347 2.530817 0.000000 4.427829 2.202872 2.913022 2.956576 3.995692 2.809948 1.105258 4.715538 2.840122 4.616660 4.849402 3.781155 5.967924 6.049778 6.536268 3.092505 3.233724 3.923336 2.663397 3.849434 3.099798 1.785684 0.000000 5.136259 2.208180 2.817066 3.494881 4.838267 3.516911 1.107076 5.777050 3.370732 5.670655 5.604649 4.610824 7.119393 6.953226 7.622674 2.521233 2.551723 3.786490 3.860916 4.382126 3.776241 1.787400 1.791217 0.000000 2.709655 3.390510 2.691307 2.161184 3.450489 4.462864 2.999919 3.925747 1.098958 3.436933 4.690493 2.186070 5.362159 5.911606 6.195488 4.151983 2.422853 3.689115 4.270397 5.143223 5.206501 4.051475 2.649748 2.695329 0.000000 2.611143 6.336748 5.496266 3.973133 3.498173 6.434228 6.355026 2.198779 3.442845 1.094311 4.674170 2.157021 2.730938 4.923434 4.121172 7.369084 5.908875 6.011519 5.576533 6.825413 7.286350 7.257249 5.510719 6.631802 4.334611 0.000000 6.342643 3.386091 2.708079 2.778467 2.192017 3.035008 4.743178 3.473106 4.166716 4.685635 1.093890 4.947945 3.923353 2.151373 3.437470 3.853511 3.666092 2.050507 3.026953 2.423495 4.057662 5.451182 4.830157 5.337618 4.888543 5.640498 0.000000 4.978531 6.902524 6.067028 4.683123 3.481401 6.556650 7.381946 2.183742 4.888373 2.696653 3.926046 4.083614 1.096430 3.444840 2.166698 7.873052 6.768358 6.190203 5.668642 6.591597 7.446400 8.214457 6.674466 7.898114 5.966218 2.479067 5.019781 0.000000 7.566109 5.714520 5.097051 4.699018 3.463079 4.973136 6.954989 3.945776 5.904370 5.374534 2.164036 6.189368 3.433535 1.095537 2.190601 6.244156 6.042378 4.493439 4.632240 4.272699 5.832720 7.596731 6.821442 7.650380 6.843363 6.000480 2.475552 4.345431 0.000000 7.048820 7.133476 6.392638 5.413803 3.964738 6.457695 8.033637 3.459702 6.187219 4.650070 3.438999 5.876760 2.165129 2.191544 1.095643 7.919554 7.272445 6.113952 5.744581 6.091326 7.320547 8.761223 7.569076 8.699816 7.271502 4.820199 4.333317 2.502387 2.517126 0.000000 0.989188 5.551258 4.911063 3.918170 4.709330 6.368753 4.895169 4.423043 2.521429 3.233731 6.135642 1.987110 5.697918 7.072559 6.886871 6.407775 4.718182 5.845167 5.880981 7.109682 7.044198 5.788482 4.177889 4.618132 2.329565 3.580219 6.648344 5.888094 8.129094 7.843113 0.000000 0.7052682 0.5451623 0.3356376 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7044 LenP2D= 23857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.19D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.175776374384 -617.276723826720 -0.100947452336 -617.469249295846 -0.192525469126 -617.474435301229 -0.005186005383 -617.482693544107 -0.008258242878 -617.483223634836 -0.000530090729 -617.483249137782 -0.000025502946 -617.483253183713 -0.000004045931 -617.483224334382 0.000028849331 -617.483224077837 0.000000256545 -617.483224647447 -0.000000569610 -617.483224799301 -0.000000151854 -617.483224808714 -0.000000009413 -617.483224808865 -0.000000000151 -617.483224808926 -0.000000000061 -617.483224808917 0.000000000009 -617.483224809 16 6.148903330129e+02 -3.359920264438e+03 1.165507646115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.33501176e-01 2.47056231e-01 2.00648921e-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 28 29 30 31 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 1 1 -0.006332675 -0.025496285 -0.003349222 -0.007675693 0.006865170 0.004001796 -0.002812203 0.005897994 0.012962646 0.002064467 0.012781874 0.007419789 -0.008520998 0.007321627 0.004238454 0.001272603 0.001695693 -0.003788593 -0.001570767 -0.000646519 -0.003351741 0.012587711 -0.010256806 -0.005877059 0.009869247 -0.007703571 -0.004530863 0.006467442 0.011274917 0.000240804 -0.016635546 -0.001892063 0.004483982 -0.005162481 0.000673005 0.000972855 -0.005132876 -0.014868566 -0.001847423 0.013990279 0.006482178 -0.002043783 0.007855222 0.015377440 0.000954504 0.003568099 -0.004141554 -0.002401689 -0.000604158 -0.000525355 -0.002401421 -0.002856004 -0.002689791 -0.001721054 0.002411722 -0.003306333 -0.001566175 0.003055227 0.005598762 0.002826222 -0.005422003 0.002427429 -0.004351871 -0.004273201 0.003527797 -0.004001191 0.003648596 -0.002768580 -0.002518040 -0.004527721 -0.003991209 0.006092452 -0.007173111 -0.002183053 0.002554475 0.002378479 -0.004243595 -0.001469408 0.001993619 0.002412398 -0.000271943 0.003683517 -0.003159743 -0.001633917 0.000409390 0.005437447 0.001293817 0.004481940 0.000507466 -0.001130605 -0.001038121 -0.000408174 0.000214202 0.025496285 0.006314237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.490000064400 -617.490033295985 -0.000033231585 -617.490032555067 0.000000740918 -617.489910745083 0.000121809984 -617.489910944809 -0.000000199726 -617.489910897867 0.000000046942 -617.489911146171 -0.000000248303 -617.489911152899 -0.000000006728 -617.489911153311 -0.000000000412 -617.489911153359 -0.000000000048 -617.489911153361 -0.000000000002 -617.489911153 11 6.142279205600e+02 -3.330425463597e+03 1.151144868225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V -18.791420 -9.965493 -9.918888 -9.915372 -9.912470 -9.907242 -9.907214 -9.902789 -9.901669 -9.901006 -9.900504 -9.899475 -9.896321 -9.881327 -9.877812 -0.968604 -0.792589 -0.747544 -0.729082 -0.697180 -0.667256 -0.656697 -0.618079 -0.610635 -0.562437 -0.559918 -0.531636 -0.500346 -0.483484 -0.461834 -0.446409 -0.421629 -0.412513 -0.394581 -0.386454 -0.376887 -0.373492 -0.362413 -0.357982 -0.357172 -0.343185 -0.333877 -0.322725 -0.319397 -0.306543 -0.300403 -0.296550 -0.295759 -0.283917 -0.269986 -0.259530 -0.244657 -0.208375 -0.180311 -0.066339 -0.033366 -0.006696 0.031684 0.054131 0.079026 0.089421 0.106039 0.113218 0.115956 0.125044 0.132974 0.134345 0.137006 0.141363 0.146606 0.153548 0.156469 0.164829 0.171448 0.185485 0.191746 0.199798 0.203138 0.211989 0.219357 0.225005 0.233324 0.238535 0.253636 0.256790 0.268545 0.274544 0.286455 0.292409 0.300762 0.306219 0.316612 0.326185 0.335735 0.342316 0.345977 0.349731 0.350950 0.363293 0.363812 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3.073415 2.743874 2.888832 2.971280 2.809961 2.764112 3.068147 2.879091 3.024531 2.929796 2.830061 2.952109 2.776971 2.842213 2.688195 2.665416 2.662275 2.684155 2.644111 2.716180 2.774116 2.806175 2.847416 2.794926 2.682142 2.779516 2.848009 2.866706 2.883247 2.900221 5.079118 57.409990 57.405974 57.417231 57.407164 57.398514 57.404232 57.404637 57.391882 57.380374 57.398422 57.406283 57.398745 57.390767 57.379354 105.845466 6.142279205600D+02 PT1263.500S Mon Dec 4 15:45:48 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 28 29 30 31 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 H H -0.430179 -0.022689 -0.624784 0.479082 0.128337 -0.705482 -0.730120 0.442806 -0.648061 -0.636439 -0.341872 0.324061 -0.446273 -0.303197 -0.243659 0.202336 0.219130 0.214321 0.238144 0.209323 0.214096 0.221826 0.238903 0.206563 0.242817 0.266192 0.227304 0.243211 0.230759 0.229805 0.353739 0.00000 -9.90724 -9.90721 -9.90279 -9.90167 -9.90101 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|30 H 1S|2S|31 H 1S|2S 1.13231 0.85944 0.94853 0.89949 1.09120 1.06132 1.30070 0.29488 0.32925 0.51915 1.17439 0.81419 0.72740 0.54477 0.86450 0.86566 0.85882 0.07820 0.06008 0.04005 1.17427 0.81414 0.71885 0.70102 0.87964 0.90761 0.88457 0.15162 0.21543 0.16040 1.17441 0.81385 0.75530 0.40280 0.89537 0.90782 0.76732 -0.21544 -0.10296 0.14970 1.17433 0.81376 0.74762 0.50732 0.89895 0.90970 0.80084 -0.08736 -0.09977 0.17947 1.17426 0.81432 0.72437 0.69648 0.91134 0.90010 0.89257 0.18557 0.20410 0.18666 1.17426 0.81433 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H -0.436261 -0.028049 -0.607547 0.451833 0.155148 -0.689776 -0.710089 0.444484 -0.611341 -0.619542 -0.363013 0.299624 -0.441401 -0.281588 -0.246111 0.200744 0.214859 0.214236 0.233313 0.202351 0.208729 0.215861 0.233469 0.200520 0.225059 0.260498 0.228321 0.239715 0.225509 0.227131 0.353311 0.00000 -8.27853865e-01 3.30015924e-01 2.14492575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1042 0.8388 0.5452 2.3299 -79.1692 -87.0435 -94.0336 5.7909 -3.7156 0.0656 7.5795 -0.2947 -7.2849 5.7909 -3.7156 0.0656 38.5472 4.3550 5.2522 -11.7256 -14.1260 -5.1958 -0.8685 -3.8794 13.6214 6.3461 -2372.2849 -1771.9288 -322.2989 62.3052 -70.0764 168.5608 -10.9562 -23.7800 -1.8112 -615.9697 -480.8726 -361.4651 -4.2195 -19.3939 -0.0472 0 -617.4899112 6.765E-9 4.479E-5 5.6352084,-0.2190864,-5.4161221,4.3053714,-2.762452,0.0487981 C01 [X(C14H16O1)] -0.8278539 0.3300159 0.2144926 @ -0.000013389 -0.000136637 -0.000009269 0.000006037 0.000035128 0.000025361 0.000017767 0.000021800 0.000026068 0.000063523 0.000079392 -0.000067026 -0.000107782 0.000093079 0.000010373 -0.000009308 -0.000007320 0.000025431 -0.000007547 0.000002555 0.000003035 0.000100325 -0.000029434 -0.000034558 -0.000081673 -0.000086510 0.000023657 -0.000004704 -0.000064339 -0.000026831 -0.000125876 -0.000100733 0.000053574 0.000006137 0.000096281 0.000002840 -0.000058481 -0.000110696 0.000001899 0.000087237 0.000030719 -0.000021298 0.000026684 0.000087140 -0.000003743 0.000019990 -0.000007568 -0.000006028 0.000002379 0.000008725 0.000032683 0.000039159 0.000042614 0.000015158 0.000004454 -0.000004647 -0.000015008 0.000027103 0.000021158 0.000021273 -0.000013394 0.000014592 -0.000010095 -0.000014353 0.000013656 -0.000007992 0.000006905 -0.000020164 -0.000034274 -0.000014082 -0.000011819 0.000025081 0.000026109 0.000025400 0.000010270 -0.000007665 -0.000032826 -0.000010256 -0.000048055 0.000030414 0.000025522 0.000023137 -0.000009117 -0.000020092 -0.000024316 0.000013942 0.000004309 0.000034201 -0.000033913 -0.000017065 0.000039479 0.000039132 -0.000023000 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,11,3,10,9,2,8,4,12,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s4;s8;s5;s1s9s10;s8;s11;s13s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000222514 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:6,7,15,14,13,11,3,10,9,2,8,4,12,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s4;s8;s5;s1s9s10;s8;s11;s13s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4838.inp" -scrdir="/scratch/" chk=000222514-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 000222514 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 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 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 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 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 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| 0.000311 0.000088 0.050386 0.017579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534489e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.5627777291 182 424 182 54 54 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 31 31 31 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 0 0 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,11,3,10,9,2,8,4,12,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s4;s8;s5;s1s9s10;s8;s11;s13s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.713934 0.000000 4.989833 1.569980 0.000000 3.761691 2.628149 1.525146 0.000000 4.258912 3.578889 2.612113 1.449508 0.000000 6.339279 1.546220 2.599452 3.195533 3.568121 0.000000 5.233932 1.547259 2.592719 3.199352 4.353115 2.542534 0.000000 3.712502 4.833387 3.925926 2.502396 1.455248 4.749378 5.323737 0.000000 2.474588 3.400625 2.517040 1.402292 2.452924 4.166971 3.342914 2.827110 0.000000 2.399172 5.278140 4.402568 2.878953 2.501874 5.444128 5.383624 1.428887 2.452463 0.000000 5.693167 3.867499 3.061940 2.537685 1.436506 3.495116 5.003294 2.477595 3.790873 3.792284 0.000000 1.408067 4.687992 3.852154 2.473716 2.850947 5.197339 4.524930 2.438323 1.428783 1.393116 4.285742 0.000000 4.885843 5.953495 5.106543 3.812237 2.494860 5.595224 6.573255 1.436586 4.263570 2.486879 2.829638 3.753666 0.000000 6.484111 5.185441 4.458537 3.812786 2.472646 4.576390 6.294073 2.850270 4.924550 4.279074 1.396598 5.117327 2.445566 0.000000 6.144150 6.103629 5.323468 4.318165 2.869156 5.531184 6.986497 2.465578 5.118299 3.766283 2.451457 4.903653 1.394624 1.430394 0.000000 6.654119 1.111364 2.147615 3.518725 4.464724 2.161806 2.157591 5.801986 4.307797 6.294395 4.552742 5.665068 6.884186 5.857854 6.914072 0.000000 4.978368 2.171465 1.107797 2.150057 3.426957 3.522555 2.781898 4.604047 2.643707 4.842378 4.010804 4.046648 5.869490 5.393348 6.196442 2.424894 0.000000 5.839564 2.181589 1.105695 2.174305 2.758129 2.841790 3.520583 4.184109 3.389957 4.930900 2.699488 4.611305 5.154849 4.035161 5.103956 2.410276 1.768990 0.000000 5.720780 2.201597 2.884852 2.911630 3.029929 1.105134 2.843696 3.983742 3.782345 4.657657 3.133017 4.568337 4.775961 4.090413 4.826855 3.095226 3.884330 3.256639 0.000000 7.009015 2.208729 2.860136 3.541875 3.629005 1.105554 3.515651 4.904985 4.740909 5.831920 3.120467 5.757591 5.561956 4.085031 5.234863 2.504970 3.838475 2.658549 1.785858 0.000000 7.077544 2.192365 3.555325 4.211648 4.624715 1.106123 2.751184 5.721628 5.034861 6.339520 4.538189 6.040125 6.528842 5.519575 6.449543 2.515225 4.347204 3.833235 1.787739 1.786042 0.000000 6.150683 2.192750 3.547931 4.232127 5.272644 2.782561 1.105818 6.235310 4.407001 6.324725 5.787853 5.510462 7.411445 7.019438 7.752952 2.484720 3.763254 4.346584 3.200933 3.780348 2.530817 0.000000 4.427828 2.202871 2.913023 2.956576 3.995692 2.809948 1.105258 4.715538 2.840122 4.616659 4.849402 3.781154 5.967923 6.049778 6.536267 3.092505 3.233724 3.923336 2.663398 3.849434 3.099798 1.785684 0.000000 5.136259 2.208180 2.817067 3.494882 4.838267 3.516911 1.107077 5.777050 3.370732 5.670655 5.604649 4.610824 7.119392 6.953226 7.622674 2.521233 2.551724 3.786490 3.860917 4.382126 3.776241 1.787400 1.791216 0.000000 2.709655 3.390510 2.691307 2.161184 3.450489 4.462864 2.999919 3.925747 1.098958 3.436933 4.690493 2.186070 5.362158 5.911606 6.195488 4.151983 2.422853 3.689115 4.270398 5.143224 5.206501 4.051476 2.649748 2.695329 0.000000 2.611143 6.336748 5.496266 3.973132 3.498173 6.434228 6.355026 2.198780 3.442845 1.094311 4.674170 2.157021 2.730937 4.923434 4.121172 7.369084 5.908875 6.011520 5.576533 6.825413 7.286350 7.257249 5.510718 6.631801 4.334610 0.000000 6.342642 3.386091 2.708079 2.778467 2.192017 3.035009 4.743177 3.473106 4.166715 4.685635 1.093890 4.947944 3.923353 2.151373 3.437470 3.853511 3.666092 2.050506 3.026952 2.423495 4.057661 5.451183 4.830156 5.337618 4.888543 5.640498 0.000000 4.978531 6.902524 6.067028 4.683123 3.481401 6.556650 7.381946 2.183742 4.888373 2.696653 3.926045 4.083614 1.096431 3.444840 2.166698 7.873052 6.768358 6.190203 5.668642 6.591597 7.446400 8.214458 6.674466 7.898114 5.966218 2.479068 5.019780 0.000000 7.566109 5.714521 5.097051 4.699018 3.463080 4.973137 6.954989 3.945775 5.904370 5.374535 2.164036 6.189368 3.433534 1.095537 2.190600 6.244157 6.042378 4.493439 4.632239 4.272699 5.832720 7.596732 6.821442 7.650380 6.843363 6.000479 2.475553 4.345430 0.000000 7.048820 7.133476 6.392638 5.413803 3.964738 6.457695 8.033636 3.459702 6.187219 4.650070 3.438999 5.876759 2.165129 2.191544 1.095643 7.919554 7.272444 6.113952 5.744580 6.091325 7.320547 8.761223 7.569076 8.699816 7.271502 4.820199 4.333317 2.502386 2.517126 0.000000 0.989187 5.551258 4.911063 3.918169 4.709329 6.368753 4.895168 4.423043 2.521429 3.233730 6.135641 1.987110 5.697917 7.072559 6.886871 6.407775 4.718182 5.845167 5.880981 7.109682 7.044197 5.788482 4.177888 4.618131 2.329565 3.580218 6.648343 5.888094 8.129093 7.843112 0.000000 C14H16O 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 0 0 184.14919999999995 AuxInfo=1/0/N:6,7,15,14,13,11,3,10,9,2,8,4,12,5,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:31OCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s4;s8;s5;s1s9s10;s8;s11;s13s14;s2;s3;s3;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7052682 0.5451623 0.3356376 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= 7503 NPrTT= 38038 LenC2= 7044 LenP2D= 23857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.19D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -617.200381540281 -617.293495254004 -0.093113713722 -617.474471704802 -0.180976450798 -617.479726411108 -0.005254706306 -617.489239082424 -0.009512671316 -617.489847425135 -0.000608342711 -617.489877521547 -0.000030096412 -617.489882461481 -0.000004939935 -617.489851128959 0.000031332523 -617.489850403222 0.000000725737 -617.489851583835 -0.000001180614 -617.489851636017 -0.000000052181 -617.489851651028 -0.000000015011 -617.489851652178 -0.000000001150 -617.489851652274 -0.000000000096 -617.489851652284 -0.000000000010 -617.489851652280 0.000000000003 -617.489851652 17 6.142283454564e+02 -3.330426048401e+03 1.151145073563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742790. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 4.76D+02 1.24D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 9.26D+01 1.64D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 5.16D-01 7.05D-02. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 1.83D-04 1.20D-03. 52 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 1.79D-08 1.58D-05. 4 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 1.34D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 9.55D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.095 21.639 191.212 17.294 -5.850 90.169 357.967 59.451 413.040 56.495 -24.095 152.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1741.400S Mon Dec 4 15:53:10 2017 -18.79142 -9.96549 -9.91889 -9.91537 -9.91247 -9.90724 -9.90721 -9.90278 -9.90166 -9.90099 -9.90050 -9.89947 -9.89632 -9.88132 -9.87781 -0.96860 -0.79258 -0.74754 -0.72908 -0.69718 -0.66726 -0.65670 -0.61808 -0.61063 -0.56244 -0.55992 -0.53163 -0.50034 -0.48348 -0.46183 -0.44640 -0.42163 -0.41250 -0.39458 -0.38646 -0.37688 -0.37349 -0.36241 -0.35798 -0.35717 -0.34319 -0.33387 -0.32272 -0.31939 -0.30654 -0.30040 -0.29655 -0.29576 -0.28392 -0.26998 -0.25953 -0.24466 -0.20838 -0.18032 -0.06634 -0.03337 -0.00669 0.03169 0.05413 0.07904 0.08944 0.10606 0.11323 0.11596 0.12505 0.13298 0.13435 0.13701 0.14137 0.14662 0.15356 0.15648 0.16484 0.17146 0.18550 0.19176 0.19980 0.20314 0.21201 0.21935 0.22501 0.23335 0.23854 0.25367 0.25680 0.26857 0.27457 0.28650 0.29243 0.30079 0.30622 0.31664 0.32622 0.33574 0.34233 0.34600 0.34975 0.35096 0.36329 0.36382 0.37519 0.38120 0.38548 0.39275 0.39944 0.40470 0.40889 0.41639 0.42377 0.43027 0.43422 0.44731 0.45987 0.46030 0.47518 0.48420 0.52135 0.52984 0.55222 0.57658 0.57771 0.58636 0.58912 0.60382 0.62105 0.63807 0.64757 0.66042 0.67230 0.70599 0.71954 0.73042 0.76980 0.78139 0.81896 0.85715 0.87068 0.88345 0.91973 0.93615 0.95033 0.96592 0.97629 0.99289 1.00523 1.02155 1.03399 1.04717 1.06642 1.07980 1.10544 1.12507 1.13239 1.14544 1.15605 1.17351 1.19795 1.23453 1.25012 1.28390 1.29619 1.30971 1.35095 1.40012 1.45253 1.48637 1.72456 22.28616 22.47063 22.52325 22.56614 22.57926 22.62433 22.64253 22.65437 22.67124 22.68384 22.71256 22.74542 22.77421 22.80416 41.52177 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 30 31 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 H H -0.436286 -0.028077 -0.607483 0.452088 0.154759 -0.689643 -0.710000 0.444373 -0.611351 -0.619438 -0.362830 0.299664 -0.441376 -0.281518 -0.246101 0.200734 0.214783 0.214238 0.233271 0.202328 0.208683 0.215850 0.233432 0.200471 0.225025 0.260488 0.228302 0.239711 0.225485 0.227115 0.353303 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 -0.082983 0.172657 -0.178462 0.452088 0.154759 -0.045362 -0.060247 0.444373 -0.386326 -0.358950 -0.134528 0.299664 -0.201666 -0.056033 -0.018986 0.00000 8.53161133e-01 -2.42018087e-01 2.31127854e-01 1.90095324e+02 2.16388380e+01 1.91211904e+02 1.72938452e+01 -5.85034880e+00 9.01685298e+01 -14.4851 -3.0165 0.0005 0.0007 0.0007 11.9297 48.5017 73.5232 91.0623 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 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|A|A|A|A|A|A 48.1676 73.4936 91.0026 120.6687 176.8632 216.5673 230.1138 240.1641 249.3403 283.5937 302.5492 323.3031 365.0607 386.3660 419.8599 432.5741 464.3524 476.6754 518.5899 536.0352 546.1976 625.4171 636.5968 680.2111 732.2182 759.6710 772.0019 794.3134 853.4746 858.3478 867.1520 884.4374 897.4381 921.0064 947.3572 960.3560 964.1447 973.3664 987.5111 1020.0011 1033.5190 1093.4551 1107.9938 1131.6926 1152.5515 1177.0676 1184.6443 1189.3730 1223.2788 1238.2924 1257.9229 1270.4538 1295.5878 1330.0348 1349.2956 1377.3105 1380.1440 1398.3687 1406.7324 1422.5760 1438.2504 1462.8454 1465.9577 1473.7057 1476.9977 1487.0956 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1.0865 0.9153 0.6168 0.6927 1.5949 0.7664 0.8607 0.6133 1.2671 0.7809 0.8316 1.8130 0.7657 2.1607 1.3527 1.0975 1.2903 1.2976 1.0112 0.9046 1.7161 1.0874 1.1968 1.3277 1.8005 1.3781 2.6053 1.5790 1.4797 1.9814 1.4958 1.4051 4.7570 5.6998 3.3017 3.5924 1.3376 1.3552 1.3831 1.3938 1.4237 4.9003 11.1059 8.6542 10.1655 5.5643 5.3848 5.4124 5.5961 5.9895 6.0707 6.0949 6.1176 6.1451 6.1829 6.2321 6.3025 6.4053 6.4231 6.4896 8.0601 0.0106 0.0183 0.0363 1.2054 3.1334 0.3630 0.0656 0.5737 0.3941 6.8080 1.1234 136.5002 0.1808 1.0762 0.9009 8.4629 6.4220 1.6571 3.4413 3.1646 2.8205 8.9668 8.3316 5.0275 1.6083 53.0160 2.3246 21.8447 6.9184 28.9384 11.8236 0.4138 25.4163 4.3782 10.2475 4.8203 3.2312 34.3198 0.3146 0.8795 3.0082 8.8642 10.4524 78.5476 128.5708 2.3730 8.1047 14.5196 23.4452 11.2665 15.2765 17.4204 41.4611 0.7450 5.3584 21.7608 8.5225 14.4308 16.4043 16.3181 21.8251 0.4726 3.1291 1.2790 7.7701 18.9083 21.9283 32.6399 32.9091 9.9904 85.2926 28.1187 34.0081 27.5698 51.4944 15.7906 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