Gaussian 09 GINC-KIMIK2030 CBGUSER 000226205 EM64L-G09RevD.01 8-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 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s5;s5;s4;s2;s7;s8s11;s9s11;s10;s12s15;s1;s2;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5600.inp" -scrdir="/scratch/" chk=000226205.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 000226205 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 1 1 2 2 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 7 17 11 18 6 6 7 10 6 8 9 12 13 19 14 20 15 21 13 14 16 22 23 24 16 25 26 27 28 29 30 31 32 1.3741 1.4489 1.3723 1.4494 1.2152 1.4985 1.4127 1.3982 1.4852 1.4083 1.4053 1.4029 1.388 1.0928 1.3949 1.0959 1.3987 1.0926 1.4124 1.4024 1.3968 1.0844 1.0871 1.084 1.398 1.0872 1.0908 1.0938 1.0933 1.0989 1.0938 1.0937 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 6 6 7 6 6 8 3 3 4 1 1 4 5 5 13 5 5 14 4 4 15 2 2 13 7 7 16 8 8 11 9 9 11 10 10 16 12 12 15 1 1 1 27 27 28 2 2 2 30 30 31 1 2 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 7 10 10 8 9 9 4 5 5 4 12 12 13 19 19 14 20 20 15 21 21 13 14 14 16 22 22 11 23 23 11 24 24 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.2586 118.1273 122.2696 119.2344 118.4346 122.3251 118.1103 119.563 120.4445 121.6282 117.8935 113.6792 124.8886 121.4315 120.6206 119.8002 119.5791 121.0321 118.911 120.0568 120.728 119.2903 119.9817 112.6149 125.4757 121.9094 118.6992 121.3178 119.9821 118.6524 121.8686 119.479 118.222 120.0364 121.7417 119.913 119.9011 120.1835 120.7775 119.4116 119.8106 110.3264 110.3689 101.4566 112.1991 110.9595 111.0374 110.2914 110.2898 101.7388 112.0076 111.0191 111.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 7 18 18 11 11 11 7 7 10 10 6 6 10 10 6 6 7 7 8 8 9 9 6 6 9 9 6 6 8 8 1 1 4 4 5 5 19 19 5 5 20 20 4 4 21 21 2 2 14 14 2 2 13 13 7 7 22 22 10 10 25 25 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 7 7 17 17 17 11 11 18 18 18 6 6 6 6 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 4 12 27 28 29 13 14 30 31 32 3 5 3 5 1 12 1 12 15 21 15 21 3 4 3 4 13 19 13 19 14 20 14 20 16 22 16 22 11 23 11 23 11 24 11 24 16 25 16 25 8 23 8 23 9 24 9 24 15 26 15 26 12 26 12 26 -177.5213 2.7849 61.2575 -63.3064 178.9219 -179.5958 0.3989 61.9472 -62.2921 179.8136 113.5058 -68.5727 -63.5987 114.3228 1.927 -178.3673 179.0537 -1.2406 178.7753 -1.1063 1.5593 -178.3222 169.5889 -8.3067 -9.9553 172.1491 -179.4222 0.4611 0.1156 179.9989 179.6357 -0.2717 0.0785 -179.8289 -179.955 -0.2906 0.3736 -179.962 -0.2442 179.7921 179.8722 -0.0915 -0.1329 179.8975 179.7735 -0.1961 -1.0273 179.533 178.8535 -0.5863 -179.8158 0.1489 0.1893 -179.8461 -179.9958 -0.0267 -0.0015 179.9676 0.194 -179.986 -179.4749 0.345 0.1266 -179.6926 179.5648 -0.2545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8292 LenP2D= 27248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.97D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.01038 0.01045 0.01465 0.01657 0.01789 0.01981 0.02000 0.02018 0.02034 0.02052 0.02058 0.02073 0.02087 0.02090 0.02104 0.02107 0.02111 0.02112 0.02115 0.02117 0.02130 0.02155 0.02889 0.04442 0.09911 0.09989 0.10611 0.10623 0.15253 0.15785 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16023 0.16034 0.16071 0.16947 0.20705 0.21993 0.22071 0.22532 0.22967 0.23570 0.24171 0.24707 0.24962 0.25003 0.25109 0.26155 0.28609 0.29457 0.32611 0.33813 0.33903 0.34166 0.34359 0.34378 0.34385 0.34419 0.34512 0.34589 0.34738 0.35147 0.35197 0.35483 0.35565 0.36678 0.38340 0.39589 0.40562 0.41627 0.41770 0.42711 0.44398 0.44496 0.44954 0.45439 0.45612 0.46243 0.46738 0.48998 0.50165 0.52110 0.78712 RFO step: Lambda=-1.11314467D-06. 1 2 3 0.00234409 0.00000311 0.00000000 0.00000173 0.00000039 0.00000039 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 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.64903 2.76782 2.64303 2.77184 2.40791 2.85482 2.69907 2.67763 2.81910 2.68991 2.68174 2.67866 2.65011 2.06837 2.65908 2.06959 2.66590 2.06916 2.68336 2.68398 2.66928 2.06689 2.06718 2.06699 2.66889 2.06826 2.07088 2.09194 2.09241 2.07798 2.09133 2.09158 2.07797 2.06292 2.05809 2.16758 2.04810 2.06479 2.14188 2.07033 2.06949 2.06664 2.10246 2.11230 2.02621 2.15388 2.10227 2.10927 2.08787 2.08588 2.11819 2.05921 2.10577 2.12213 2.05417 2.10689 2.01044 2.17333 2.09941 2.09132 2.10675 2.08504 2.09046 2.12398 2.06874 2.07940 2.08953 2.11425 2.08178 2.09863 2.10276 2.10305 2.08231 2.09774 1.94088 1.94684 1.82996 1.91464 1.91573 1.91410 1.94110 1.94171 1.83318 1.91505 1.91578 1.91549 -3.10033 -0.00234 1.06254 -1.08099 3.13180 -3.12837 0.01067 1.06363 -1.07693 3.13496 2.31812 -0.88740 -0.74274 2.33493 -0.00233 -3.10169 3.05782 -0.04155 3.11513 -0.02474 0.04937 -3.09050 2.78771 -0.28866 -0.29459 2.91223 -3.08102 0.04103 0.00130 3.12335 3.09808 -0.03904 0.01329 -3.12383 -3.08757 0.04141 0.00859 3.13757 -0.01327 3.12594 -3.13534 0.00386 -0.01549 3.13048 3.12151 -0.01571 -0.02356 3.12330 3.11626 -0.02006 -3.13300 0.01090 0.01102 -3.12826 -3.13572 0.00144 0.00320 3.14036 0.01821 -3.13791 -3.11093 0.01613 -0.01099 -3.13792 3.12532 -0.00161 -0.00014 0.00001 0.00013 -0.00003 -0.00018 0.00014 -0.00002 0.00000 0.00027 0.00003 -0.00004 0.00015 -0.00008 -0.00001 0.00002 -0.00002 -0.00004 0.00004 -0.00003 0.00008 -0.00010 0.00008 0.00007 0.00008 0.00015 0.00002 0.00001 0.00009 0.00009 -0.00001 0.00009 0.00009 0.00001 -0.00012 -0.00020 -0.00004 -0.00004 0.00008 -0.00001 -0.00004 0.00004 0.00016 -0.00003 -0.00013 0.00016 -0.00003 -0.00013 -0.00003 0.00004 0.00000 -0.00004 0.00009 -0.00005 0.00002 -0.00004 0.00003 0.00004 0.00002 -0.00006 0.00009 -0.00010 0.00000 0.00007 -0.00002 -0.00005 0.00003 -0.00003 0.00000 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00003 -0.00003 -0.00002 0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00046 0.00009 -0.00023 0.00004 -0.00055 0.00037 0.00002 0.00017 0.00061 0.00012 -0.00011 0.00013 0.00008 0.00008 0.00023 0.00005 0.00016 0.00004 0.00022 0.00000 0.00011 0.00008 0.00002 0.00009 0.00011 0.00006 0.00005 0.00004 0.00003 0.00000 0.00006 0.00005 0.00001 -0.00011 -0.00025 -0.00006 0.00019 -0.00008 -0.00009 0.00000 0.00010 0.00080 0.00009 -0.00092 0.00009 -0.00013 0.00004 0.00003 -0.00006 0.00003 -0.00010 0.00025 -0.00015 0.00008 0.00001 -0.00008 0.00016 -0.00019 0.00003 0.00006 -0.00018 0.00012 -0.00011 0.00014 -0.00004 0.00005 0.00003 -0.00008 -0.00002 0.00008 -0.00006 -0.00006 0.00012 -0.00006 -0.00002 -0.00011 -0.00007 0.00021 -0.00002 -0.00001 0.00000 0.00002 -0.00008 0.00013 -0.00004 -0.00004 0.00029 0.00020 0.00000 -0.00018 -0.00007 0.00004 0.00000 0.00005 -0.00012 -0.00004 -0.00118 -0.00172 -0.00180 -0.00234 -0.00031 -0.00021 0.00033 0.00043 0.00029 0.00020 -0.00029 -0.00039 0.00000 0.00053 -0.00012 0.00041 -0.00013 -0.00001 -0.00002 0.00011 0.00022 0.00019 0.00011 0.00008 -0.00020 -0.00017 -0.00030 -0.00027 -0.00004 -0.00011 -0.00017 -0.00023 -0.00014 -0.00013 -0.00011 -0.00010 0.00003 0.00011 0.00013 0.00020 -0.00003 0.00004 0.00002 0.00008 0.00012 0.00011 0.00007 0.00006 0.00003 -0.00004 0.00000 -0.00007 0.00010 0.00018 0.00003 0.00010 -0.00007 0.00002 0.00041 -0.00007 -0.00004 0.00008 -0.00012 -0.00011 0.00055 -0.00007 -0.00010 0.00028 -0.00024 -0.00006 -0.00006 -0.00009 -0.00025 0.00010 -0.00019 0.00015 -0.00033 0.00014 0.00018 0.00013 0.00027 0.00001 -0.00003 0.00020 0.00022 -0.00003 0.00020 0.00021 0.00004 -0.00008 -0.00038 -0.00011 -0.00030 0.00042 -0.00006 -0.00011 0.00013 0.00028 -0.00010 -0.00021 0.00053 0.00020 -0.00064 -0.00020 0.00021 -0.00002 -0.00012 0.00043 -0.00032 0.00001 -0.00027 0.00026 -0.00001 0.00033 -0.00032 0.00038 -0.00040 0.00002 0.00037 -0.00013 -0.00023 0.00014 -0.00023 0.00010 -0.00016 -0.00001 0.00018 -0.00003 -0.00015 0.00019 -0.00033 0.00018 -0.00005 -0.00032 0.00036 0.00019 -0.00004 -0.00010 0.00012 -0.00036 0.00022 0.00019 -0.00264 -0.00022 -0.00117 -0.00065 -0.00095 0.00020 0.00029 -0.00056 0.00000 -0.00025 0.00127 0.00081 0.00108 0.00062 0.00045 -0.00191 0.00061 -0.00175 0.00040 0.00093 0.00025 0.00077 -0.00303 -0.00257 -0.00218 -0.00173 0.00061 0.00028 -0.00024 -0.00057 -0.00069 -0.00062 0.00012 0.00020 -0.00053 -0.00087 0.00202 0.00167 0.00017 -0.00012 0.00050 0.00021 0.00006 -0.00026 -0.00001 -0.00033 0.00100 -0.00003 0.00046 -0.00057 0.00011 0.00038 0.00002 0.00029 -0.00022 0.00009 -0.00013 0.00019 -0.00077 -0.00013 -0.00042 0.00022 -0.00073 -0.00137 0.00030 -0.00035 -0.00053 0.00012 0.00019 -0.00002 -0.00059 0.00045 -0.00010 0.00007 0.00116 0.00005 -0.00021 0.00041 -0.00016 0.00002 0.00018 -0.00005 -0.00009 0.00014 0.00003 0.00015 -0.00022 0.00022 0.00020 0.00022 0.00038 0.00006 0.00003 0.00024 0.00025 -0.00003 0.00026 0.00026 0.00004 -0.00019 -0.00063 -0.00018 -0.00012 0.00035 -0.00015 -0.00011 0.00023 0.00108 0.00000 -0.00113 0.00062 0.00007 -0.00061 -0.00017 0.00016 0.00001 -0.00022 0.00068 -0.00047 0.00008 -0.00026 0.00017 0.00015 0.00014 -0.00029 0.00044 -0.00059 0.00014 0.00026 0.00001 -0.00027 0.00019 -0.00021 0.00002 -0.00018 0.00006 0.00012 -0.00009 -0.00003 0.00013 -0.00035 0.00008 -0.00012 -0.00011 0.00034 0.00019 -0.00003 -0.00008 0.00004 -0.00023 0.00018 0.00015 -0.00234 -0.00002 -0.00117 -0.00083 -0.00102 0.00024 0.00029 -0.00051 -0.00013 -0.00029 0.00009 -0.00091 -0.00072 -0.00172 0.00014 -0.00212 0.00094 -0.00132 0.00069 0.00112 -0.00004 0.00039 -0.00303 -0.00205 -0.00230 -0.00132 0.00048 0.00027 -0.00026 -0.00047 -0.00047 -0.00043 0.00024 0.00028 -0.00073 -0.00104 0.00172 0.00140 0.00013 -0.00023 0.00033 -0.00002 -0.00008 -0.00038 -0.00012 -0.00043 0.00103 0.00008 0.00059 -0.00036 0.00008 0.00042 0.00003 0.00037 -0.00011 0.00020 -0.00005 0.00025 -0.00073 -0.00017 -0.00042 0.00015 -0.00063 -0.00120 0.00032 -0.00025 2.64850 2.76794 2.64321 2.77182 2.40731 2.85527 2.69897 2.67770 2.82026 2.68996 2.68152 2.67907 2.64995 2.06839 2.65926 2.06954 2.66580 2.06930 2.68339 2.68413 2.66906 2.06711 2.06738 2.06721 2.66927 2.06832 2.07091 2.09218 2.09266 2.07795 2.09159 2.09184 2.07801 2.06273 2.05747 2.16740 2.04799 2.06513 2.14173 2.07022 2.06972 2.06771 2.10246 2.11117 2.02683 2.15395 2.10167 2.10910 2.08803 2.08589 2.11797 2.05990 2.10531 2.12221 2.05391 2.10706 2.01059 2.17347 2.09912 2.09176 2.10616 2.08519 2.09071 2.12399 2.06847 2.07959 2.08932 2.11427 2.08160 2.09870 2.10288 2.10295 2.08228 2.09786 1.94053 1.94691 1.82984 1.91453 1.91607 1.91429 1.94107 1.94162 1.83322 1.91482 1.91596 1.91564 -3.10267 -0.00237 1.06137 -1.08182 3.13078 -3.12813 0.01096 1.06312 -1.07706 3.13467 2.31821 -0.88831 -0.74346 2.33321 -0.00218 -3.10381 3.05876 -0.04287 3.11582 -0.02362 0.04933 -3.09012 2.78467 -0.29070 -0.29689 2.91091 -3.08054 0.04130 0.00104 3.12289 3.09760 -0.03947 0.01352 -3.12355 -3.08830 0.04037 0.01031 3.13897 -0.01315 3.12571 -3.13501 0.00384 -0.01557 3.13009 3.12138 -0.01614 -0.02253 3.12338 3.11685 -0.02043 -3.13292 0.01132 0.01106 -3.12789 -3.13582 0.00164 0.00315 3.14061 0.01748 -3.13808 -3.11134 0.01628 -0.01162 -3.13912 3.12564 -0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000059 0.007900 0.002345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.477902e-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 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 7 17 11 18 6 6 7 10 6 8 9 12 13 19 14 20 15 21 13 14 16 22 23 24 16 25 26 27 28 29 30 31 32 1.4018 1.4647 1.3986 1.4668 1.2742 1.5107 1.4283 1.4169 1.4918 1.4234 1.4191 1.4175 1.4024 1.0945 1.4071 1.0952 1.4107 1.095 1.42 1.4203 1.4125 1.0938 1.0939 1.0938 1.4123 1.0945 1.0959 1.107 1.1073 1.0996 1.1067 1.1068 1.0996 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 11 6 6 7 6 6 8 3 3 4 1 1 4 5 5 13 5 5 14 4 4 15 2 2 13 7 7 16 8 8 11 9 9 11 10 10 16 12 12 15 1 1 1 27 27 28 2 2 2 30 30 31 1 2 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 7 10 10 8 9 9 4 5 5 4 12 12 13 19 19 14 20 20 15 21 21 13 14 14 16 22 22 11 23 23 11 24 24 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.1964 117.92 124.1929 117.3477 118.3036 122.7209 118.6214 118.573 118.4096 120.4621 121.026 116.093 123.4081 120.4514 120.8521 119.6263 119.5122 121.3634 117.9843 120.6518 121.5888 117.6954 120.7157 115.1898 124.5227 120.2874 119.824 120.708 119.4641 119.7743 121.6953 118.5302 119.1409 119.7212 121.1374 119.2771 120.2427 120.4794 120.4957 119.3076 120.1914 111.2043 111.5456 104.8492 109.7007 109.7631 109.6701 111.2171 111.2516 105.0335 109.7243 109.7662 109.7494 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 17 17 7 7 7 18 18 11 11 11 7 7 10 10 6 6 10 10 6 6 7 7 8 8 9 9 6 6 9 9 6 6 8 8 1 1 4 4 5 5 19 19 5 5 20 20 4 4 21 21 2 2 14 14 2 2 13 13 7 7 22 22 10 10 25 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 7 7 17 17 17 11 11 18 18 18 6 6 6 6 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 4 12 27 28 29 13 14 30 31 32 3 5 3 5 1 12 1 12 15 21 15 21 3 4 3 4 13 19 13 19 14 20 14 20 16 22 16 22 11 23 11 23 11 24 11 24 16 25 16 25 8 23 8 23 9 24 9 24 15 26 15 26 12 26 12 -177.6357 -0.1343 60.8791 -61.9359 179.4391 -179.2423 0.6114 60.9413 -61.7037 179.6199 132.8184 -50.8442 -42.5561 133.7814 -0.1334 -177.7139 175.2001 -2.3804 178.4837 -1.4178 2.8286 -177.0728 159.7238 -16.5388 -16.8787 166.8587 -176.5295 2.3508 0.0746 178.9548 177.5068 -2.2366 0.7613 -178.982 -176.9048 2.3726 0.4921 179.7695 -0.7605 179.1029 -179.642 0.2214 -0.8874 179.3632 178.8491 -0.9003 -1.3499 178.952 178.5485 -1.1495 -179.5079 0.6244 0.6317 -179.236 -179.6632 0.0825 0.1835 179.9293 1.0435 -179.7892 -178.2429 0.9244 -0.6297 -179.7896 179.0676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s5;s5;s4;s2;s7;s8s11;s9s11;s10;s12s15;s1;s2;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.202965 0.000000 3.602740 6.354274 0.000000 2.333010 6.474175 2.359605 0.000000 3.093898 4.148904 2.361234 2.556103 0.000000 2.764927 5.634059 1.215219 1.498513 1.485179 0.000000 1.374089 6.773165 3.427959 1.412671 3.269904 2.549829 0.000000 3.212692 3.600522 3.630098 2.947966 1.408309 2.534942 3.336357 0.000000 4.111544 3.698294 2.799003 3.828330 1.405283 2.479382 4.531349 2.431261 0.000000 3.620450 7.380498 3.045220 1.398186 3.578169 2.499398 2.414859 3.854896 4.818526 0.000000 5.045057 1.372295 4.989005 5.170190 2.782714 4.267109 5.559510 2.408644 2.400538 6.109244 0.000000 2.461990 7.868969 4.651151 2.455738 4.580561 3.839196 1.402879 4.425236 5.893885 2.810306 6.731357 0.000000 4.274674 2.317080 4.784975 4.334404 2.429224 3.803233 4.606967 1.387991 2.808763 5.205154 1.412441 5.629898 0.000000 4.998623 2.466502 4.191313 4.990344 2.437561 3.775203 5.550562 2.819378 1.394915 5.970818 1.402378 6.863844 2.460821 0.000000 4.155745 8.390100 4.365517 2.431048 4.795005 3.793678 2.786026 4.817659 6.108684 1.398745 7.184018 2.429805 6.120109 7.199981 0.000000 3.702831 8.603246 5.014519 2.810416 5.195961 4.308340 2.408580 5.050233 6.555026 2.420970 7.450260 1.396836 6.299480 7.579936 1.397977 0.000000 1.448903 6.926017 4.985191 3.674909 4.412627 4.209181 2.423355 4.323143 5.315588 4.834733 5.933875 2.865852 5.153719 6.023452 5.074375 4.260486 0.000000 7.260520 1.449446 7.053778 7.556466 5.077965 6.528821 7.922456 4.824438 4.264704 8.490850 2.420642 9.102080 3.663423 2.872736 9.594111 9.863905 7.977722 0.000000 2.980646 4.465396 3.962536 2.577931 2.169592 2.762645 2.783361 1.092769 3.421418 3.322137 3.402890 3.626869 2.148972 3.912131 4.043124 4.166334 4.015058 5.780039 0.000000 4.529909 4.615688 2.473895 4.141064 2.159798 2.658090 4.935598 3.418673 1.095853 5.075363 3.400990 6.321794 3.904432 2.162852 6.423265 6.945550 5.749983 4.949181 4.318441 0.000000 4.486362 7.486115 2.952400 2.154855 3.735433 2.688162 3.406696 4.170611 4.803658 1.092582 6.215864 3.902779 5.451546 5.964485 2.162781 3.411243 5.791999 8.508229 3.818207 4.953839 0.000000 2.759785 8.320143 5.537426 3.442614 5.334052 4.721236 2.173782 5.072958 6.597132 3.894600 7.265397 1.084360 6.151433 7.477512 3.409556 2.154261 2.576400 9.563184 4.275791 7.055052 4.987017 0.000000 4.823338 2.495745 5.755510 4.987875 3.425959 4.699593 5.100543 2.168290 3.895431 5.757138 2.165148 5.926910 1.087065 3.434344 6.492041 6.563369 5.513039 3.944682 2.501498 4.991211 6.067935 6.346219 0.000000 5.901204 2.776004 4.840822 5.943930 3.417150 4.631951 6.524584 3.903393 2.152839 6.916153 2.177463 7.867130 3.448561 1.084034 8.187508 8.598291 6.873697 2.597383 4.996133 2.486418 6.837530 8.468352 4.334218 0.000000 5.242505 9.177178 5.109582 3.412939 5.658141 4.656261 3.873242 5.670943 6.934443 2.157487 7.995946 3.413426 6.930951 8.017466 1.087226 2.159801 6.141389 10.379421 4.892877 7.215482 2.486742 4.304596 7.259499 8.989665 0.000000 4.604611 9.524778 6.082756 3.901175 6.260470 5.399023 3.398192 6.023255 7.629667 3.408579 8.421616 2.153460 7.213908 8.622208 2.158765 1.090774 4.924769 10.823399 5.075754 8.035313 4.310582 2.474411 7.374598 9.652295 2.486877 0.000000 2.096820 7.973298 5.306251 4.022689 5.174223 4.696287 2.733210 5.235537 6.080524 5.042578 6.934314 2.863015 6.169593 6.913113 5.119409 4.193388 1.093773 8.994426 4.873266 6.376182 6.030611 2.407523 6.560215 7.734012 6.141774 4.736467 0.000000 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0.51665 0.25725 0.51391 0.24013 1.5349 3.3421 -1.6763 4.0418 -76.9911 -98.9722 -109.0638 -6.0290 11.2919 6.1844 18.0179 -3.9632 -14.0548 -6.0290 11.2919 6.1844 109.1371 44.5687 10.9210 -24.9475 28.1695 8.0976 5.6144 21.3494 -3.1845 -12.7910 -4456.2741 -1002.6723 -721.4263 -130.1627 94.8538 -172.7334 80.7775 -79.0144 39.9607 -1017.3406 -1009.0676 -312.1118 41.0602 -7.2666 -63.7709 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s5;s5;s4;s2;s7;s8s11;s9s11;s10;s12s15;s1;s2;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.072241 0.000000 3.950986 6.446535 0.000000 2.401314 6.646374 2.395312 0.000000 3.036757 4.232903 2.403425 2.613604 0.000000 2.893849 5.723548 1.274209 1.510706 1.491805 0.000000 1.401807 6.823736 3.602195 1.428287 3.259328 2.597583 0.000000 3.021282 3.676634 3.682393 3.062463 1.423440 2.558781 3.314574 0.000000 4.103387 3.751015 2.842237 3.882334 1.419115 2.503513 4.543228 2.443835 0.000000 3.694828 7.760667 2.902259 1.416941 3.746045 2.501334 2.442717 4.168401 4.952191 0.000000 4.904370 1.398630 5.062745 5.300327 2.837559 4.327692 5.574421 2.441463 2.437962 6.424673 0.000000 2.482430 8.022439 4.775170 2.470104 4.623304 3.883310 1.417486 4.504463 5.944504 2.819096 6.835459 0.000000 4.063683 2.379720 4.838562 4.462431 2.457692 3.838986 4.596786 1.402379 2.821662 5.554139 1.419975 5.731218 0.000000 4.925394 2.494998 4.238637 5.070579 2.464241 3.810078 5.556783 2.832734 1.407124 6.176861 1.420299 6.930358 2.463304 0.000000 4.233206 8.830170 4.271014 2.468205 4.977281 3.819762 2.834322 5.163937 6.260719 1.410731 7.542326 2.452470 6.522102 7.434262 0.000000 3.754662 8.936592 5.038224 2.843879 5.324665 4.351926 2.448684 5.292738 6.670883 2.435879 7.711207 1.412522 6.587811 7.750913 1.412317 0.000000 1.464669 6.732233 5.382068 3.745678 4.374109 4.357354 2.459789 4.116919 5.329995 4.899456 5.753905 2.876339 4.891145 5.950164 5.131701 4.287583 0.000000 7.159751 1.466794 7.117538 7.701915 5.146803 6.599660 7.968363 4.895096 4.299013 8.818623 2.455369 9.240348 3.727779 2.893139 9.979570 10.159401 7.834607 0.000000 2.763326 4.541674 4.019434 2.716493 2.182785 2.787849 2.763438 1.094533 3.437487 3.693297 3.432106 3.730096 2.162622 3.927225 4.462447 4.466204 3.768145 5.854673 0.000000 4.600461 4.663912 2.502916 4.156747 2.161443 2.670018 4.955905 3.427473 1.095177 5.105297 3.438574 6.352104 3.916485 2.179616 6.467578 6.991705 5.863422 4.975189 4.330661 0.000000 4.552799 7.925603 2.638937 2.156111 3.918911 2.646324 3.425262 4.527039 4.942747 1.094955 6.583548 3.913608 5.858864 6.198832 2.183363 3.435337 5.854385 8.884312 4.223810 4.956431 0.000000 2.757793 8.403153 5.717781 3.464894 5.352657 4.780499 2.188379 5.089296 6.632004 3.912592 7.308417 1.093753 6.178657 7.509076 3.437821 2.170568 2.552798 9.644501 4.299132 7.092402 5.006972 0.000000 4.575304 2.555969 5.812367 5.130927 3.458684 4.739431 5.090056 2.185248 3.915155 6.154675 2.167201 6.046568 1.093906 3.442960 6.964430 6.905927 5.175139 4.020247 2.516394 5.010042 6.534777 6.375266 0.000000 5.860042 2.786938 4.886140 6.020101 3.449358 4.671629 6.541166 3.926480 2.168533 7.098512 2.195516 7.934874 3.460768 1.093804 8.397480 8.755993 6.838965 2.590355 5.020975 2.507810 7.039713 8.507733 4.351669 0.000000 5.327197 9.716604 4.952984 3.456243 5.875612 4.679227 3.928776 6.085159 7.115702 2.177927 8.435419 3.445608 7.424336 8.304577 1.094476 2.181883 6.202831 10.854900 5.382698 7.263040 2.521334 4.341933 7.846154 9.246299 0.000000 4.646437 9.891136 6.107243 3.939705 6.398281 5.447676 3.437877 6.281682 7.754738 3.432580 8.706053 2.170613 7.529368 8.808568 2.179957 1.095865 4.931915 11.151179 5.390125 8.085743 4.348450 2.486989 7.755381 9.824421 2.518569 0.000000 2.131577 7.776321 5.734552 4.100828 5.141548 4.858810 2.781780 5.066964 6.081748 5.093618 6.757798 2.857217 5.937753 6.824813 5.148097 4.188572 1.107007 8.827816 4.689753 6.470507 6.081145 2.356643 6.265095 7.672342 6.168469 4.701077 0.000000 2.135983 6.845400 6.035769 4.134635 4.823540 4.902705 2.794492 4.254557 5.890907 5.163489 5.971948 2.877577 4.927681 6.399242 5.218815 4.236927 1.107255 8.066681 3.694187 6.553896 6.166972 2.350721 4.985342 7.350825 6.250099 4.746382 1.810493 0.000000 2.044486 6.288772 5.721340 4.444857 4.488180 4.737541 3.329374 4.243011 5.198249 5.720473 5.430541 3.946914 4.764907 5.630126 6.109741 5.353103 1.099618 7.286135 4.135588 5.744525 6.594757 3.647117 5.057812 6.421420 7.194970 6.028019 1.804946 1.804118 0.000000 7.574363 2.133348 6.941105 7.791587 5.197554 6.578950 8.248233 5.124024 4.222107 8.801006 2.777515 9.554945 4.093317 2.879299 10.031461 10.361993 8.409460 1.106684 6.121186 4.765346 8.729649 10.066764 4.511035 2.389319 10.840066 11.383701 9.378060 8.684584 7.946065 0.000000 7.011018 2.133876 7.064358 7.747797 5.205870 6.606131 7.945346 5.132989 4.231353 8.947302 2.783455 9.253207 4.104881 2.882323 10.124538 10.252225 7.617122 1.106817 6.134343 4.779619 9.051911 9.613973 4.527822 2.383920 11.045280 11.256381 8.548449 7.966534 6.961086 1.810133 0.000000 7.982559 2.048746 8.170108 8.626079 6.122029 7.596170 8.817857 5.710802 5.363197 9.739550 3.327625 10.035794 4.427849 3.964110 10.851127 10.975804 8.545365 1.099614 6.590189 6.070422 9.834958 10.379140 4.477905 3.684606 11.726012 11.933823 9.567637 8.684838 7.959910 1.804712 1.804635 0.000000 0.8761335 0.2195690 0.1960511 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8263 LenP2D= 27045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.317391490524 -804.345781964500 -0.028390473976 -804.501729765008 -0.155947800508 -804.523852342944 -0.022122577936 -804.586953677300 -0.063101334357 -804.589254776507 -0.002301099207 -804.589548565922 -0.000293789415 -804.589615634671 -0.000067068749 -804.589621884496 -0.000006249826 -804.589728476079 -0.000106591582 -804.589728325959 0.000000150120 -804.589728789730 -0.000000463771 -804.589728883874 -0.000000094144 -804.589728899926 -0.000000016053 -804.589728901277 -0.000000001350 -804.589728901334 -0.000000000057 -804.589728901350 -0.000000000016 -804.589728901364 -0.000000000014 -804.589728901 18 8.015987674931e+02 -4.351335531720e+03 1.508202590322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.03895097e-01 1.31490173e+00 -6.59492382e-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 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008381346 0.004006359 0.007785195 0.007158640 0.005069666 -0.007693452 -0.006209766 -0.045732996 0.063835166 -0.004610549 -0.002280970 -0.003682636 -0.004939321 -0.002096697 0.004794439 0.007620137 0.039917654 -0.052862366 0.003663909 -0.006369917 -0.002037618 -0.007955833 0.002189118 -0.007139996 0.000681185 -0.004720977 0.009174130 0.002890659 -0.009221456 0.001979558 -0.004191423 0.004502615 -0.011872605 0.000186562 0.005012066 0.001795072 -0.002568339 -0.001365782 0.001513662 0.001863134 -0.001274172 0.003418555 -0.006461563 -0.007146736 -0.004891636 -0.009907038 -0.000426483 -0.006947105 0.012692367 -0.001564568 0.007639939 0.002708116 0.005807673 -0.011539608 -0.001495282 -0.000432500 -0.000613695 -0.001682359 0.000005480 -0.000705105 0.001209747 -0.001670691 0.000578904 -0.002168273 0.006117914 -0.000178320 0.002208269 0.001821712 -0.003331758 0.005703521 -0.000346446 0.003655878 -0.002607735 -0.003792886 -0.002484341 -0.002966903 0.000709808 -0.001801357 -0.007642695 0.003977763 0.002046452 -0.002348621 0.006422998 -0.006487421 -0.003243768 0.007625439 -0.000575677 0.004533134 -0.006463127 0.003927826 0.002785065 0.002459251 0.008102134 0.006713679 -0.000739112 0.004597787 0.063835166 0.011600889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.601335448049 -804.601653974053 -0.000318526003 -804.601540574528 0.000113399525 -804.601665515523 -0.000124940995 -804.601671993955 -0.000006478431 -804.601702936364 -0.000030942409 -804.601703175564 -0.000000239200 -804.601703149229 0.000000026335 -804.601703293090 -0.000000143861 -804.601703308983 -0.000000015893 -804.601703309843 -0.000000000860 -804.601703309909 -0.000000000066 -804.601703309926 -0.000000000017 -804.601703310 13 8.006501955102e+02 -4.319509963353e+03 1.492887517636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 1.13233 0.85935 0.94420 0.90769 1.19431 0.96931 1.26724 0.39358 0.14879 0.44984 1.13233 0.85936 0.94612 0.90017 0.97180 1.25643 1.20035 0.15741 0.44370 0.39325 1.13255 0.85915 0.97471 0.87673 1.34419 1.01301 1.00323 0.44921 0.28198 0.29738 1.17430 0.81384 0.74788 0.46305 0.89010 0.90172 0.82767 -0.01812 -0.16383 0.19498 1.17433 0.81391 0.75189 0.45028 0.89531 0.83866 0.88141 -0.08605 0.08314 -0.14865 1.17459 0.81369 0.78577 0.41306 0.92719 0.78518 0.76207 0.05974 0.11950 0.14973 1.17446 0.81378 0.77226 0.36794 0.86593 0.84963 0.81031 0.03783 -0.06648 0.16099 1.17441 0.81394 0.75654 0.56041 0.93239 0.78392 0.88530 0.09948 0.17105 0.12171 1.17441 0.81396 0.75356 0.57820 0.90283 0.79696 0.90100 0.05069 0.19550 0.19739 1.17442 0.81399 0.75622 0.55540 0.88150 0.94499 0.77357 0.06379 0.18737 0.19023 1.17450 0.81399 0.77961 0.32636 0.80140 0.81133 0.90444 -0.06254 0.13252 -0.00520 1.17431 0.81410 0.74552 0.52934 0.87906 0.93904 0.82124 0.09132 0.13513 0.23789 1.17433 0.81410 0.74813 0.54694 0.90031 0.83469 0.89815 0.03757 0.23700 0.18382 1.17431 0.81410 0.74393 0.54466 0.93232 0.83165 0.87705 0.12329 0.20622 0.11457 1.17438 0.81417 0.75075 0.53209 0.89252 0.92189 0.80336 0.09299 0.05660 0.21855 1.17443 0.81410 0.75608 0.54361 0.90189 0.91485 0.78029 0.15610 -0.03316 0.21615 1.17435 0.81431 0.74839 0.68919 0.95944 0.70768 0.96797 0.20985 0.07353 0.19463 1.17435 0.81432 0.74877 0.68834 0.77185 0.96799 0.89528 0.11274 0.19837 0.16498 0.51551 0.24030 0.51045 0.21828 0.51254 0.22298 0.51551 0.24304 0.51166 0.23701 0.51538 0.24178 0.51536 0.25257 0.51583 0.25707 0.51136 0.26295 0.51178 0.27000 0.51251 0.23710 0.51145 0.26261 0.51156 0.26407 0.51285 0.24024 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 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.266627 -0.260916 -0.232121 0.168400 0.345783 0.009484 0.213343 -0.299151 -0.364501 -0.341476 0.323571 -0.366952 -0.375041 -0.362098 -0.257293 -0.224342 -0.539337 -0.536977 0.244183 0.271275 0.264483 0.241460 0.251331 0.242834 0.232074 0.227093 0.225690 0.218215 0.250390 0.225945 0.224367 0.246910 0.00000 3.80781442e-01 1.52679631e+00 -5.20956851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9678 3.8807 -1.3241 4.2131 -74.5655 -101.6566 -108.3653 -5.5165 11.8210 5.4066 20.2970 -6.7941 -13.5029 -5.5165 11.8210 5.4066 98.9928 62.6275 25.7050 -27.8192 22.5728 17.2321 7.2495 21.7227 -4.3195 -9.3539 -4546.5222 -1169.2736 -562.7186 -170.8470 124.0632 -255.6526 121.8544 -124.9495 57.2555 -1074.9989 -1051.9989 -315.6280 54.3597 -12.2512 -94.3900 0 -804.6017033 9.316E-9 1.181E-4 15.0903092,-5.0512477,-10.0390615,-4.1013732,8.7885946,4.019681 C01 [X(C15H14O3)] 0.3807814 1.5267963 -0.5209569 @ -0.000065323 -0.000079373 -0.000026288 0.000136662 0.000128325 -0.000117156 0.000087941 0.000110111 -0.000139232 -0.000208084 0.000093250 -0.000231029 0.000324257 0.000189377 -0.000099667 -0.000225439 -0.000338573 0.000363340 0.000319005 0.000174833 0.000349623 0.000005660 0.000029094 -0.000093581 -0.000159291 -0.000073555 0.000043478 -0.000030233 0.000038537 -0.000086935 -0.000003539 0.000004744 -0.000037847 -0.000170165 -0.000265072 -0.000167529 -0.000104969 -0.000123733 0.000195049 -0.000081848 -0.000027539 -0.000034707 0.000063377 -0.000146465 0.000066062 -0.000017158 0.000224479 0.000036506 0.000103653 0.000017065 0.000029992 -0.000041391 0.000032629 -0.000101953 0.000017563 -0.000000667 -0.000015418 0.000068943 0.000014139 -0.000004704 0.000035056 -0.000027757 0.000028271 0.000018673 0.000092270 0.000014129 0.000023423 0.000036991 -0.000062302 0.000049356 -0.000013479 0.000058095 -0.000003581 -0.000017635 -0.000008943 0.000005721 0.000024757 -0.000012732 -0.000099011 -0.000023619 0.000018300 -0.000040308 0.000035765 -0.000077523 0.000010557 -0.000034139 0.000001073 0.000003926 -0.000091296 0.000036288 -0.000020636 0.000006525 0.000095019 -0.000002793 0.000010011 -0.000017682 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s5;s5;s4;s2;s7;s8s11;s9s11;s10;s12s15;s1;s2;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226205 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s5;s5;s4;s2;s7;s8s11;s9s11;s10;s12s15;s1;s2;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18368.inp" -scrdir="/scratch/" chk=000226205-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 000226205 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000396 0.000123 0.015395 0.004885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.634691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.3705621276 208 488 208 64 64 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 32 32 32 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s5;s5;s4;s2;s7;s8s11;s9s11;s10;s12s15;s1;s2;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.072242 0.000000 3.950986 6.446536 0.000000 2.401314 6.646374 2.395311 0.000000 3.036757 4.232903 2.403425 2.613604 0.000000 2.893849 5.723548 1.274209 1.510706 1.491805 0.000000 1.401807 6.823737 3.602194 1.428287 3.259328 2.597582 0.000000 3.021282 3.676633 3.682393 3.062464 1.423440 2.558781 3.314574 0.000000 4.103387 3.751016 2.842238 3.882334 1.419114 2.503513 4.543228 2.443835 0.000000 3.694827 7.760667 2.902259 1.416940 3.746045 2.501334 2.442717 4.168401 4.952190 0.000000 4.904371 1.398630 5.062746 5.300328 2.837559 4.327693 5.574422 2.441464 2.437962 6.424673 0.000000 2.482430 8.022439 4.775170 2.470104 4.623304 3.883310 1.417486 4.504463 5.944504 2.819095 6.835460 0.000000 4.063684 2.379720 4.838562 4.462432 2.457693 3.838986 4.596787 1.402379 2.821662 5.554139 1.419976 5.731219 0.000000 4.925394 2.494998 4.238637 5.070579 2.464241 3.810079 5.556783 2.832733 1.407124 6.176861 1.420299 6.930358 2.463304 0.000000 4.233205 8.830171 4.271013 2.468205 4.977281 3.819763 2.834322 5.163937 6.260719 1.410732 7.542327 2.452469 6.522103 7.434262 0.000000 3.754660 8.936591 5.038223 2.843878 5.324665 4.351925 2.448683 5.292738 6.670883 2.435879 7.711207 1.412521 6.587811 7.750912 1.412317 0.000000 1.464669 6.732234 5.382067 3.745678 4.374109 4.357354 2.459789 4.116920 5.329995 4.899456 5.753906 2.876339 4.891145 5.950164 5.131701 4.287582 0.000000 7.159751 1.466794 7.117538 7.701915 5.146803 6.599660 7.968363 4.895096 4.299013 8.818623 2.455368 9.240348 3.727779 2.893139 9.979571 10.159401 7.834608 0.000000 2.763326 4.541674 4.019434 2.716493 2.182785 2.787849 2.763439 1.094534 3.437487 3.693297 3.432106 3.730097 2.162622 3.927225 4.462447 4.466203 3.768146 5.854673 0.000000 4.600462 4.663912 2.502916 4.156748 2.161444 2.670018 4.955905 3.427474 1.095178 5.105297 3.438575 6.352105 3.916485 2.179617 6.467579 6.991705 5.863423 4.975189 4.330662 0.000000 4.552799 7.925603 2.638936 2.156111 3.918911 2.646324 3.425262 4.527040 4.942747 1.094955 6.583548 3.913608 5.858864 6.198832 2.183363 3.435337 5.854385 8.884312 4.223810 4.956431 0.000000 2.757793 8.403154 5.717781 3.464894 5.352658 4.780499 2.188380 5.089297 6.632004 3.912593 7.308418 1.093754 6.178658 7.509076 3.437822 2.170568 2.552798 9.644501 4.299132 7.092403 5.006973 0.000000 4.575304 2.555969 5.812367 5.130927 3.458683 4.739430 5.090056 2.185247 3.915155 6.154675 2.167202 6.046568 1.093906 3.442960 6.964430 6.905926 5.175139 4.020247 2.516393 5.010042 6.534777 6.375266 0.000000 5.860042 2.786938 4.886140 6.020102 3.449358 4.671630 6.541167 3.926480 2.168534 7.098512 2.195516 7.934875 3.460768 1.093805 8.397481 8.755993 6.838965 2.590354 5.020976 2.507810 7.039713 8.507734 4.351669 0.000000 5.327196 9.716603 4.952983 3.456242 5.875611 4.679227 3.928776 6.085159 7.115702 2.177927 8.435419 3.445608 7.424336 8.304576 1.094475 2.181883 6.202831 10.854900 5.382697 7.263039 2.521333 4.341933 7.846154 9.246299 0.000000 4.646436 9.891136 6.107242 3.939705 6.398281 5.447675 3.437877 6.281682 7.754738 3.432581 8.706053 2.170612 7.529369 8.808567 2.179956 1.095865 4.931915 11.151179 5.390125 8.085743 4.348451 2.486989 7.755380 9.824421 2.518569 0.000000 2.131577 7.776321 5.734552 4.100828 5.141547 4.858809 2.781780 5.066964 6.081748 5.093618 6.757798 2.857217 5.937753 6.824812 5.148097 4.188572 1.107006 8.827816 4.689753 6.470507 6.081146 2.356643 6.265094 7.672342 6.168469 4.701078 0.000000 2.135983 6.845400 6.035769 4.134635 4.823540 4.902704 2.794492 4.254557 5.890907 5.163489 5.971948 2.877578 4.927681 6.399242 5.218815 4.236927 1.107254 8.066680 3.694187 6.553896 6.166972 2.350721 4.985341 7.350825 6.250099 4.746383 1.810494 0.000000 2.044486 6.288772 5.721340 4.444857 4.488180 4.737540 3.329375 4.243011 5.198249 5.720473 5.430541 3.946914 4.764907 5.630126 6.109741 5.353103 1.099619 7.286135 4.135589 5.744526 6.594757 3.647118 5.057812 6.421420 7.194970 6.028019 1.804946 1.804118 0.000000 7.574363 2.133348 6.941105 7.791587 5.197554 6.578950 8.248233 5.124024 4.222107 8.801005 2.777514 9.554945 4.093317 2.879300 10.031461 10.361992 8.409460 1.106684 6.121185 4.765346 8.729649 10.066764 4.511035 2.389319 10.840065 11.383700 9.378060 8.684584 7.946065 0.000000 7.011019 2.133876 7.064358 7.747797 5.205870 6.606131 7.945346 5.132989 4.231353 8.947302 2.783455 9.253208 4.104881 2.882323 10.124538 10.252225 7.617122 1.106816 6.134343 4.779619 9.051911 9.613973 4.527823 2.383920 11.045279 11.256381 8.548448 7.966533 6.961086 1.810134 0.000000 7.982559 2.048746 8.170107 8.626079 6.122029 7.596170 8.817857 5.710801 5.363197 9.739550 3.327624 10.035794 4.427848 3.964110 10.851127 10.975804 8.545365 1.099614 6.590188 6.070422 9.834957 10.379140 4.477905 3.684605 11.726012 11.933823 9.567637 8.684838 7.959910 1.804712 1.804635 0.000000 C15H14O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s5;s5;s4;s2;s7;s8s11;s9s11;s10;s12s15;s1;s2;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8761336 0.2195690 0.1960511 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= 9316 NPrTT= 48006 LenC2= 8263 LenP2D= 27045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.338230861920 -804.312208760094 0.026022101826 -804.483359941305 -0.171151181211 -804.547718979694 -0.064359038389 -804.597276824585 -0.049557844891 -804.601116640845 -0.003839816260 -804.601608650547 -0.000492009702 -804.601689433541 -0.000080782994 -804.601703113561 -0.000013680019 -804.601715687913 -0.000012574352 -804.601715478294 0.000000209619 -804.601715922551 -0.000000444257 -804.601715974039 -0.000000051488 -804.601716006758 -0.000000032719 -804.601716009111 -0.000000002353 -804.601716009204 -0.000000000093 -804.601716009215 -0.000000000011 -804.601716009242 -0.000000000027 -804.601716009 18 8.006501460452e+02 -4.319509899222e+03 1.492887475040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811845. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 6.23D+02 1.56D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.50D+02 2.75D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 6.74D-01 6.62D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 2.53D-04 1.39D-03. 71 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 3.01D-08 1.25D-05. 9 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 2.63D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.15D-15 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.317 12.520 161.363 18.215 -10.412 114.154 466.192 45.290 349.559 35.611 -55.830 220.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2089S Fri Dec 8 21:21:42 2017 -18.80142 -18.79777 -18.73912 -9.97851 -9.97440 -9.97330 -9.95695 -9.95570 -9.91584 -9.91559 -9.91261 -9.91184 -9.91086 -9.90992 -9.90949 -9.90850 -9.90616 -9.90477 -0.97692 -0.97518 -0.93238 -0.78188 -0.77869 -0.70594 -0.69209 -0.68449 -0.68079 -0.64450 -0.63787 -0.58408 -0.55376 -0.54547 -0.54213 -0.50408 -0.48715 -0.47560 -0.44955 -0.43317 -0.42707 -0.41941 -0.41904 -0.40974 -0.40190 -0.39732 -0.38060 -0.37669 -0.37463 -0.36375 -0.35267 -0.34350 -0.33678 -0.33165 -0.32382 -0.31259 -0.31099 -0.28614 -0.28428 -0.28185 -0.27217 -0.23253 -0.23120 -0.20209 -0.19767 -0.18979 -0.08815 -0.04181 -0.03878 -0.03051 0.01333 0.03728 0.03955 0.08271 0.08763 0.09526 0.09744 0.09797 0.11536 0.13278 0.13857 0.14358 0.14580 0.15569 0.15750 0.16289 0.16333 0.16547 0.16657 0.17974 0.18716 0.19541 0.20307 0.20600 0.22355 0.22540 0.22914 0.23591 0.24954 0.25846 0.26446 0.27400 0.28660 0.28847 0.29087 0.29300 0.29661 0.30695 0.31442 0.32014 0.33473 0.34281 0.34913 0.35712 0.35948 0.36376 0.37051 0.37735 0.38008 0.38507 0.39478 0.40469 0.40525 0.41219 0.42175 0.42310 0.42708 0.43120 0.43586 0.43978 0.45270 0.46300 0.47491 0.48682 0.50153 0.50924 0.51895 0.54090 0.55154 0.57257 0.59041 0.60940 0.61600 0.62296 0.62712 0.65522 0.66490 0.66943 0.67454 0.71251 0.73785 0.76900 0.77294 0.78471 0.80180 0.82145 0.84171 0.85733 0.86273 0.89357 0.90620 0.92230 0.93608 0.93979 0.95100 0.97226 0.98481 0.99738 1.01594 1.03914 1.04405 1.05229 1.05285 1.07221 1.09087 1.10553 1.10672 1.13018 1.14141 1.16782 1.19293 1.19978 1.21987 1.26373 1.29991 1.33274 1.39510 1.46473 1.48871 1.68946 1.77627 1.79576 22.25463 22.40941 22.50568 22.50814 22.52249 22.55242 22.56994 22.57773 22.60853 22.65915 22.68554 22.69458 22.72554 22.77748 22.78293 41.54835 41.56102 41.56434 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 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.266666 -0.260877 -0.232164 0.168576 0.345781 0.009522 0.213458 -0.299061 -0.364434 -0.341557 0.323417 -0.367031 -0.375067 -0.362074 -0.257312 -0.224382 -0.539289 -0.536969 0.244120 0.271227 0.264499 0.241430 0.251336 0.242866 0.232072 0.227106 0.225676 0.218189 0.250372 0.225964 0.224366 0.246907 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 16 17 18 O O O C C C C C C C C C C C C C C C -0.266666 -0.260877 -0.232164 0.168576 0.345781 0.009522 0.213458 -0.054941 -0.093207 -0.077058 0.323417 -0.125601 -0.123731 -0.119208 -0.025240 0.002724 0.154947 0.160267 0.00000 5.14151199e-01 1.56294680e+00 -2.01992082e-01 2.70317464e+02 1.25198763e+01 1.61362642e+02 1.82152072e+01 -1.04115222e+01 1.14153928e+02 -7.3743 -2.2163 -0.0008 -0.0005 -0.0004 5.1559 29.4205 40.9914 63.7213 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 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|A|A|A 29.3482 40.9764 63.7185 80.3108 100.9359 115.6908 144.9272 153.8064 191.4283 223.3637 230.0294 254.1599 273.9722 296.5506 305.7116 351.1228 394.9064 414.6525 444.7031 478.3802 507.4745 512.6079 550.6282 578.8045 591.1696 628.1712 663.4337 680.2369 736.3952 757.2505 763.7715 777.7493 785.5168 820.5703 845.6425 855.5824 916.3115 947.0440 966.7350 975.2365 980.2776 984.2068 984.3049 1002.3347 1046.4393 1100.1932 1110.5555 1111.8739 1113.5679 1144.8073 1156.4872 1159.2102 1175.3517 1176.9264 1223.6128 1235.9990 1260.3822 1295.3027 1304.7720 1373.3797 1378.6093 1423.1494 1425.6329 1436.4385 1442.1428 1465.0553 1468.1965 1468.3831 1472.6350 1480.6451 1498.5851 1525.9480 1577.5754 1584.3935 1603.0753 1617.9344 2962.3099 2966.9598 3051.9596 3057.8581 3128.0518 3128.8665 3132.6965 3147.0956 3147.1844 3147.9252 3161.9550 3166.8988 3172.2579 3172.6007 4.9108 4.1685 3.8262 4.1287 3.3922 5.1699 4.5726 4.6785 3.4690 1.3053 1.4423 2.9896 2.6175 4.2983 4.5401 6.9019 4.7132 2.9763 4.7421 3.9821 3.1075 3.7787 4.7489 4.9698 6.1757 7.0083 5.4239 3.7390 3.6934 1.4594 5.4303 3.1808 5.3244 1.2580 1.6847 1.6239 6.0467 1.4135 1.3831 1.3780 1.3395 8.5256 8.2354 2.5913 2.1803 2.5088 1.2592 1.2596 1.3377 1.6977 1.3353 1.4878 1.0906 1.3251 3.3576 3.2319 1.9002 1.6887 1.6625 5.9148 8.9447 1.8637 2.9547 1.1994 1.5623 1.4147 1.0509 1.0501 1.0771 1.5112 2.5045 10.9028 7.3570 7.1398 6.2645 6.4497 1.0328 1.0325 1.1041 1.1042 1.0992 1.1000 1.0860 1.0876 1.0882 1.0898 1.0937 1.0957 1.0972 1.0997 0.0025 0.0041 0.0092 0.0157 0.0204 0.0408 0.0566 0.0652 0.0749 0.0384 0.0450 0.1138 0.1158 0.2227 0.2500 0.5013 0.4331 0.3015 0.5525 0.5369 0.4715 0.5850 0.8483 0.9810 1.2716 1.6294 1.4065 1.0194 1.1800 0.4931 1.8664 1.1336 1.9357 0.4991 0.7098 0.7004 2.9912 0.7469 0.7616 0.7722 0.7584 4.8657 4.7011 1.5339 1.4067 1.7892 0.9150 0.9174 0.9773 1.3109 1.0522 1.1780 0.8877 1.0814 2.9619 2.9090 1.7785 1.6693 1.6675 6.5731 10.0161 2.2240 3.5382 1.4581 1.9144 1.7890 1.3347 1.3340 1.3763 1.9520 3.3139 14.9578 10.7878 10.5600 9.4852 9.9475 5.3400 5.3552 6.0590 6.0831 6.3370 6.3446 6.2796 6.3466 6.3503 6.3626 6.4424 6.4746 6.5052 6.5214 1.8616 0.9497 4.9855 0.4879 3.1239 6.8821 1.7835 4.0879 4.0561 0.3424 0.2048 2.2218 1.7898 2.6625 3.2417 0.9734 1.3479 0.5154 0.6848 3.1184 14.3582 9.5159 13.3122 22.4839 23.6409 1.3694 3.9053 22.2258 4.2776 94.4953 8.6499 14.4725 1.1310 2.7236 48.2840 6.3137 73.7975 6.3610 2.4980 3.3738 3.1174 47.0867 37.5670 1.7301 10.0140 23.6149 0.4744 0.1485 14.7266 14.8798 2.0727 55.7204 8.3871 124.2453 113.2473 187.8522 86.2783 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