Gaussian 09 GINC-KIMIK2067 CBGUSER 000296798 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s6;s1s3;s5;s5;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s6;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22678.inp" -scrdir="/scratch/" chk=000296798.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 000296798 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 12 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 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 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 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 8 32 4 4 6 8 5 9 10 7 19 11 12 20 21 13 22 14 23 15 24 16 25 17 26 17 27 18 28 18 29 30 31 1.4352 0.9846 1.2128 1.5058 1.3368 1.5074 1.4902 1.4057 1.4023 1.4762 1.0962 1.4034 1.403 1.1086 1.1072 1.3958 1.0935 1.3975 1.0978 1.3973 1.0889 1.3974 1.0894 1.3996 1.0886 1.3987 1.0889 1.3987 1.0894 1.3988 1.0896 1.0898 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 6 2 2 3 4 4 9 3 3 7 6 6 11 1 1 1 3 3 20 5 5 13 5 5 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 32 6 8 8 3 5 5 9 10 10 7 19 19 11 12 12 3 20 21 20 21 21 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 18 28 28 18 29 29 14 30 30 16 31 31 110.0452 120.5402 115.131 124.3271 120.5568 122.4799 116.9622 118.1181 122.0327 119.8474 124.2098 121.6116 114.1784 119.7089 120.2173 120.0687 110.5719 102.7638 109.5268 113.0215 111.332 109.2717 120.1059 119.2769 120.6167 119.8514 120.4037 119.7392 119.7802 120.0675 120.1509 119.7755 119.9529 120.2703 119.8848 120.0182 120.0965 120.1615 119.7885 120.0497 120.2067 119.8305 119.9625 120.2183 119.8155 119.9661 120.1452 119.9011 119.9534 119.9499 120.0281 120.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 6 6 8 8 4 4 8 8 4 4 4 6 6 6 2 2 3 3 4 4 10 10 4 4 9 9 3 3 19 19 6 6 12 12 6 6 11 11 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 20 21 2 5 2 5 7 19 7 19 1 20 21 1 20 21 9 10 9 10 13 22 13 22 14 23 14 23 11 12 11 12 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 18 28 18 28 18 29 18 29 14 30 14 30 13 30 13 30 16 31 16 31 15 31 15 31 -65.3897 173.7253 57.6597 83.7907 -95.8271 -95.7693 84.6129 -179.3816 0.8006 0.1361 -179.6818 -110.1168 4.4578 127.8884 70.3421 -175.0833 -51.6527 -16.8197 162.6908 162.7901 -17.6994 -179.7481 0.5189 0.7303 -179.0027 -179.9555 -0.8243 -0.4532 178.678 -102.3827 78.4403 77.4473 -101.7297 -179.4427 0.1126 -0.2644 179.2909 179.294 -0.2877 0.1199 -179.4618 -0.4699 179.7928 179.2594 -0.4778 -0.0812 179.7129 -179.2182 0.5759 0.1618 179.9797 -179.3932 0.4247 0.128 -179.8245 179.7084 -0.2442 -0.0664 -179.8705 179.6707 -0.1335 0.3431 -179.8528 -179.4505 0.3536 0.0852 179.9136 -179.7324 0.096 -0.2309 179.9406 179.7215 -0.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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= 8308 LenP2D= 27429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.20D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00343 0.00707 0.01241 0.01575 0.01766 0.01828 0.02000 0.02024 0.02051 0.02081 0.02090 0.02098 0.02102 0.02109 0.02111 0.02111 0.02113 0.02115 0.02117 0.02121 0.02134 0.02268 0.02416 0.04010 0.04388 0.05493 0.07340 0.08008 0.11779 0.14436 0.15242 0.15832 0.15915 0.15987 0.15996 0.16000 0.16003 0.16004 0.16013 0.16037 0.16129 0.16749 0.20727 0.21958 0.22002 0.22016 0.22041 0.22243 0.23164 0.23530 0.23813 0.23970 0.25035 0.27184 0.30297 0.31404 0.32792 0.32827 0.33395 0.33923 0.34037 0.34258 0.34434 0.34841 0.34870 0.34874 0.34903 0.34925 0.34938 0.34964 0.34972 0.37569 0.41128 0.41310 0.41580 0.41617 0.44532 0.45154 0.45401 0.45483 0.45889 0.45965 0.46114 0.48034 0.49731 0.50405 0.54944 0.78617 0.82829 RFO step: Lambda=-7.86042623D-08. 1 2 3 0.00184799 0.00000226 0.00000000 0.00000142 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.82361 1.87410 2.41127 2.86315 2.61045 2.86113 2.84573 2.69008 2.68905 2.77880 2.08063 2.70248 2.70338 2.07951 2.09148 2.66019 2.06900 2.66950 2.07151 2.66065 2.07237 2.66400 2.06686 2.67684 2.07024 2.67143 2.07038 2.67356 2.06977 2.67353 2.07037 2.07108 2.07012 1.89388 2.01668 2.11860 2.14540 2.08573 2.07047 2.12695 2.04123 2.16242 2.07752 2.30280 1.98296 1.99685 2.02954 2.20080 2.05275 1.97790 1.82531 1.90086 1.95302 1.91540 1.88737 2.10711 2.06184 2.11419 2.09485 2.10598 2.08230 2.12198 2.07188 2.08925 2.10595 2.11482 2.06218 2.09350 2.09384 2.09583 2.10318 2.08532 2.09468 2.09280 2.09301 2.09735 2.10726 2.08431 2.09157 2.09006 2.09652 2.09659 2.08528 2.09953 2.09832 -0.53313 -2.66475 1.60407 0.30035 -2.85058 -2.76724 0.36501 -3.09521 0.00711 -0.02888 3.07344 -1.74992 0.30886 2.40415 1.47122 -2.75319 -0.65790 0.38677 -2.68588 -2.74556 0.46497 -3.09247 0.03855 -0.01632 3.11471 3.07568 -0.05568 0.00437 -3.12699 2.88803 -0.26868 -0.21404 2.91243 -3.12573 0.00216 0.02966 -3.12564 3.13271 -0.03280 -0.02419 3.09349 0.01517 -3.13148 -3.11553 0.02100 0.00868 -3.13176 3.14017 -0.00027 -0.01597 3.13192 3.13946 0.00416 0.00536 3.13679 -3.11302 0.01841 -0.00196 3.13603 -3.13848 -0.00050 -0.00995 3.13525 3.13048 -0.00751 -0.00390 -3.13387 3.13139 0.00142 0.00912 3.13910 -3.12226 0.00771 -0.00006 0.00001 0.00001 -0.00001 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00008 -0.00003 -0.00005 -0.00004 0.00005 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00002 -0.00007 0.00002 0.00003 0.00008 0.00015 0.00002 -0.00006 0.00008 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00005 -0.00002 0.00005 0.00000 0.00003 0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00018 -0.00003 -0.00011 0.00015 0.00016 0.00011 -0.00026 -0.00001 0.00000 0.00001 -0.00015 0.00006 0.00009 0.00002 -0.00015 0.00013 -0.00020 0.00059 -0.00015 -0.00016 0.00006 -0.00013 0.00000 -0.00001 0.00001 0.00000 0.00015 -0.00015 -0.00009 0.00011 -0.00002 -0.00007 -0.00014 0.00021 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00004 0.00000 0.00353 0.00345 0.00338 0.00019 0.00064 -0.00003 0.00042 -0.00033 -0.00030 -0.00012 -0.00009 -0.00153 -0.00102 -0.00125 -0.00176 -0.00125 -0.00148 0.00049 0.00039 0.00005 -0.00005 -0.00003 -0.00013 0.00006 -0.00004 0.00001 -0.00004 -0.00009 -0.00014 0.00152 0.00154 0.00149 0.00152 0.00018 0.00014 0.00016 0.00012 -0.00031 -0.00068 -0.00028 -0.00065 -0.00004 -0.00002 0.00006 0.00008 0.00010 0.00001 0.00016 0.00006 0.00010 0.00012 0.00013 0.00016 0.00016 0.00017 0.00052 0.00053 0.00005 0.00005 0.00003 0.00003 -0.00008 -0.00008 0.00001 0.00002 -0.00022 -0.00018 -0.00025 -0.00020 0.00010 0.00005 0.00009 0.00004 -0.00004 0.00000 0.00001 -0.00006 0.00006 -0.00002 -0.00003 -0.00002 0.00000 -0.00006 -0.00001 0.00004 0.00006 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00008 0.00005 -0.00013 0.00008 0.00006 -0.00004 -0.00003 0.00004 -0.00006 0.00002 0.00016 -0.00006 -0.00009 -0.00002 0.00008 -0.00006 0.00017 0.00005 -0.00006 -0.00008 -0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00138 0.00135 0.00139 0.00018 0.00007 0.00000 -0.00011 -0.00021 0.00004 -0.00003 0.00022 -0.00061 -0.00049 -0.00061 -0.00080 -0.00068 -0.00080 0.00021 0.00036 0.00032 0.00047 0.00007 0.00013 -0.00008 -0.00002 -0.00008 -0.00020 0.00007 -0.00005 0.00050 0.00071 0.00025 0.00046 -0.00001 0.00003 -0.00021 -0.00016 0.00000 0.00007 0.00021 0.00029 0.00008 0.00005 0.00002 -0.00001 -0.00006 -0.00003 0.00006 0.00009 0.00005 0.00002 0.00001 -0.00003 -0.00007 -0.00013 -0.00014 -0.00020 -0.00007 -0.00003 -0.00004 0.00000 0.00006 0.00002 0.00003 -0.00001 0.00010 0.00003 0.00013 0.00007 -0.00009 -0.00002 -0.00002 0.00004 -0.00023 0.00002 -0.00006 -0.00004 0.00008 0.00006 0.00011 0.00000 -0.00006 0.00002 0.00001 0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 0.00004 0.00000 0.00005 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00010 0.00003 -0.00023 0.00023 0.00022 0.00007 -0.00029 0.00003 -0.00006 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00008 -0.00003 0.00064 -0.00021 -0.00024 0.00001 -0.00016 -0.00002 0.00001 0.00001 0.00000 0.00013 -0.00013 -0.00003 0.00006 -0.00003 -0.00008 -0.00012 0.00019 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00492 0.00480 0.00476 0.00037 0.00071 -0.00003 0.00031 -0.00053 -0.00025 -0.00015 0.00013 -0.00214 -0.00151 -0.00186 -0.00256 -0.00193 -0.00228 0.00070 0.00076 0.00037 0.00042 0.00003 -0.00001 -0.00002 -0.00006 -0.00007 -0.00025 -0.00002 -0.00020 0.00202 0.00226 0.00174 0.00198 0.00016 0.00018 -0.00005 -0.00004 -0.00031 -0.00061 -0.00007 -0.00037 0.00004 0.00003 0.00008 0.00007 0.00004 -0.00002 0.00021 0.00016 0.00015 0.00014 0.00013 0.00012 0.00009 0.00003 0.00038 0.00033 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00004 0.00000 -0.00013 -0.00015 -0.00012 -0.00013 0.00001 0.00003 0.00007 0.00008 2.82338 1.87412 2.41121 2.86311 2.61053 2.86119 2.84584 2.69008 2.68900 2.77882 2.08063 2.70248 2.70341 2.07953 2.09152 2.66019 2.06901 2.66954 2.07151 2.66070 2.07238 2.66400 2.06687 2.67687 2.07025 2.67142 2.07039 2.67355 2.06978 2.67356 2.07038 2.07108 2.07014 1.89379 2.01670 2.11836 2.14563 2.08595 2.07055 2.12666 2.04126 2.16236 2.07755 2.30281 1.98295 1.99685 2.02954 2.20072 2.05283 1.97787 1.82595 1.90065 1.95278 1.91541 1.88721 2.10709 2.06185 2.11420 2.09485 2.10612 2.08217 2.12194 2.07195 2.08921 2.10587 2.11470 2.06237 2.09350 2.09384 2.09584 2.10317 2.08529 2.09472 2.09278 2.09302 2.09736 2.10728 2.08431 2.09155 2.09006 2.09654 2.09658 2.08531 2.09950 2.09832 -0.52822 -2.65995 1.60884 0.30072 -2.84987 -2.76727 0.36532 -3.09575 0.00685 -0.02903 3.07357 -1.75206 0.30735 2.40228 1.46866 -2.75511 -0.66018 0.38747 -2.68513 -2.74519 0.46539 -3.09244 0.03855 -0.01634 3.11465 3.07561 -0.05593 0.00435 -3.12718 2.89005 -0.26642 -0.21230 2.91441 -3.12556 0.00234 0.02960 -3.12568 3.13240 -0.03341 -0.02425 3.09312 0.01521 -3.13145 -3.11546 0.02107 0.00871 -3.13178 3.14039 -0.00011 -0.01582 3.13206 3.13960 0.00429 0.00545 3.13682 -3.11264 0.01873 -0.00198 3.13605 -3.13849 -0.00047 -0.00997 3.13519 3.13052 -0.00751 -0.00403 -3.13401 3.13127 0.00129 0.00914 3.13913 -3.12220 0.00779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.008216 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.049550e-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 R33 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 8 32 4 4 6 8 5 9 10 7 19 11 12 20 21 13 22 14 23 15 24 16 25 17 26 17 27 18 28 18 29 30 31 1.4942 0.9917 1.276 1.5151 1.3814 1.514 1.5059 1.4235 1.423 1.4705 1.101 1.4301 1.4306 1.1004 1.1068 1.4077 1.0949 1.4126 1.0962 1.408 1.0967 1.4097 1.0937 1.4165 1.0955 1.4137 1.0956 1.4148 1.0953 1.4148 1.0956 1.096 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 8 4 4 6 2 2 3 4 4 9 3 3 7 6 6 11 1 1 1 3 3 20 5 5 13 5 5 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 32 6 8 8 3 5 5 9 10 10 7 19 19 11 12 12 3 20 21 20 21 21 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 18 28 28 18 29 29 14 30 30 16 31 31 108.5115 115.547 121.3867 122.9224 119.5033 118.6294 121.8652 116.9538 123.8978 119.0332 131.9408 113.6151 114.411 116.2843 126.0965 117.6138 113.3252 104.5826 108.9114 111.9 109.7443 108.1385 120.7284 118.1347 121.1341 120.0262 120.664 119.3072 121.5802 118.7102 119.7049 120.662 121.1702 118.1541 119.9486 119.9684 120.0824 120.5036 119.4799 120.0165 119.9088 119.9208 120.1694 120.737 119.4223 119.8382 119.7518 120.1219 120.126 119.4777 120.2941 120.2249 -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 = 0.0|-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 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 32 32 32 6 6 8 8 4 4 8 8 4 4 4 6 6 6 2 2 3 3 4 4 10 10 4 4 9 9 3 3 19 19 6 6 12 12 6 6 11 11 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 3 20 21 2 5 2 5 7 19 7 19 1 20 21 1 20 21 9 10 9 10 13 22 13 22 14 23 14 23 11 12 11 12 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 18 28 18 28 18 29 18 29 14 30 14 30 13 30 13 30 16 31 16 31 15 31 15 -30.5462 -152.6789 91.9067 17.209 -163.3263 -158.5511 20.9136 -177.3427 0.4071 -1.6547 176.0951 -100.2632 17.6962 137.7474 84.2946 -157.746 -37.6948 22.1603 -153.8899 -157.309 26.6409 -177.1857 2.2089 -0.9351 178.4595 176.2232 -3.1901 0.2502 -179.1632 165.472 -15.3943 -12.2638 166.8698 -179.0909 0.1239 1.6991 -179.0861 179.4908 -1.8795 -1.3858 177.2439 0.8694 -179.4206 -178.5069 1.2031 0.4972 -179.4366 179.9186 -0.0153 -0.9148 179.4456 179.8781 0.2385 0.307 179.7248 -178.3632 1.0546 -0.1121 179.6813 -179.8218 -0.0285 -0.5702 179.6364 179.3632 -0.4301 -0.2234 -179.5572 179.4153 0.0814 0.5228 179.8571 -178.8926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s6;s1s3;s5;s5;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s6;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.451228 0.000000 2.419156 2.365452 0.000000 3.457291 1.212810 1.505829 0.000000 3.766454 2.373329 2.554031 1.490200 0.000000 3.110359 3.163186 1.336803 2.469887 3.403579 0.000000 3.265691 4.539674 2.487040 3.864623 4.740288 1.476242 0.000000 1.435188 3.297200 1.507384 2.543168 3.353800 2.516330 3.016919 0.000000 5.159514 2.831546 3.815353 2.484155 1.405663 4.542302 5.953807 4.690509 0.000000 3.199339 3.620347 2.946491 2.530573 1.402273 3.732671 4.791534 3.355975 2.429873 0.000000 3.545867 5.618933 3.439756 4.759741 5.297832 2.490463 1.403420 3.835031 6.517812 5.022703 0.000000 3.974963 5.075118 3.280667 4.652780 5.766241 2.496491 1.403002 3.496526 6.964447 5.942429 2.431274 0.000000 5.919706 4.221008 4.965439 3.774253 2.427423 5.646772 6.980979 5.718357 1.395785 2.803744 7.339341 8.100440 0.000000 4.321655 4.784060 4.334889 3.803894 2.422840 5.021433 6.024342 4.687144 2.797484 1.397478 6.055969 7.244074 2.425184 0.000000 4.420725 6.898573 4.688772 6.083158 6.660489 3.772056 2.422835 4.832408 7.904786 6.306836 1.397334 2.800403 8.706144 7.291701 0.000000 4.772378 6.465280 4.574434 6.000605 7.037950 3.775937 2.422452 4.571008 8.275849 7.059408 2.800112 1.397376 9.354723 8.302125 2.422123 0.000000 5.572856 5.024468 5.173135 4.287826 2.798243 5.844981 7.010031 5.715961 2.419465 2.423546 7.137464 8.221205 1.399597 1.398719 8.433097 9.365399 0.000000 4.964718 7.261487 5.152286 6.610558 7.423543 4.274318 2.798131 5.143702 8.689470 7.217107 2.423993 2.424208 9.624585 8.324464 1.398745 1.398788 9.460794 0.000000 4.105033 3.221552 2.127167 2.701153 3.509317 1.096182 2.169445 3.517201 4.390432 4.031246 2.970572 3.144306 5.478368 5.197814 4.252198 4.374120 5.819799 4.821946 0.000000 1.997963 3.207533 2.192790 2.604757 3.251685 3.430198 4.106159 1.108625 4.464983 3.314135 4.916934 4.528843 5.447936 4.551849 5.919404 5.604128 5.482878 6.218382 4.318543 0.000000 2.085169 3.847126 2.170796 3.339153 4.366353 2.822501 2.922051 1.107202 5.661140 4.454233 3.886472 2.936751 6.761298 5.789683 4.655212 3.902489 6.814643 4.663413 3.868094 1.806985 0.000000 5.818003 2.526646 4.130879 2.667217 2.162148 4.798296 6.267235 5.111590 1.093468 3.416059 6.995255 7.146332 2.167602 3.890837 8.383858 8.509943 3.415331 9.058420 4.524024 4.871666 5.962981 0.000000 2.191941 3.948118 2.600075 2.766467 2.174776 3.358637 4.154510 2.676314 3.428271 1.097787 4.291358 5.277128 3.901432 2.163355 5.485400 6.284956 3.416347 6.374642 3.907325 2.814862 3.743220 4.325717 0.000000 3.591968 5.642263 3.542433 4.659602 4.896539 2.702064 2.164884 4.072422 6.050949 4.464538 1.088937 3.418131 6.710776 5.330442 2.160294 3.889011 6.396479 3.411192 3.004240 5.065792 4.397612 6.635764 3.807758 0.000000 4.313749 4.635160 3.260735 4.461042 5.757677 2.710282 2.163676 3.486282 6.875752 6.149017 3.417874 1.089409 8.115800 7.512602 3.889795 2.161991 8.392538 3.412624 3.302541 4.372870 2.794917 6.913582 5.587537 4.317261 0.000000 6.993788 4.888130 5.925040 4.640654 3.414433 6.566020 7.937282 6.727894 2.157241 3.892379 8.321304 9.035742 1.088638 3.411760 9.697634 10.315178 2.161505 10.613167 6.294152 6.416800 7.746323 2.497311 4.990047 7.683613 9.001136 0.000000 4.452175 5.736719 4.968918 4.683975 3.409078 5.592127 6.395864 5.117726 3.886383 2.156549 6.221909 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0.51857 0.24482 0.48674 0.14578 -1.7769 1.6749 -2.0434 3.1840 -85.4511 -105.5467 -108.9111 6.6329 -2.4403 -3.7467 14.5185 -5.5771 -8.9415 6.6329 -2.4403 -3.7467 8.8866 -44.1674 -71.8148 5.5239 5.1817 -29.1142 -1.5887 10.2773 -7.6816 17.1488 -5234.3572 -644.9506 -1005.9847 110.5338 16.8969 -123.0891 64.6907 -76.6206 86.6538 -1120.1606 -1075.2642 -271.7038 -42.4907 -6.5221 -9.7663 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s6;s1s3;s5;s5;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s6;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721192 0.000000 2.513252 2.414101 0.000000 3.545068 1.275989 1.515115 0.000000 3.754489 2.395248 2.640514 1.505894 0.000000 3.327186 2.765095 1.381390 2.451325 3.832346 0.000000 3.722754 4.201371 2.604962 3.893340 5.208905 1.470476 0.000000 1.494191 3.764646 1.514046 2.641465 3.133620 2.544411 3.192188 0.000000 5.151014 2.804218 3.871317 2.497496 1.423526 4.947219 6.379308 4.433619 0.000000 3.175423 3.674018 3.152778 2.585115 1.422987 4.432494 5.629165 3.090196 2.453057 0.000000 5.143190 4.817333 3.796526 4.850316 6.283550 2.463718 1.430091 4.573978 7.321301 6.867067 0.000000 3.337549 5.314295 3.252237 4.731533 5.825576 2.586020 1.430567 3.175095 7.116469 5.938881 2.447084 0.000000 5.901928 4.194273 5.076298 3.807049 2.460884 6.240578 7.645164 5.388086 1.407710 2.833697 8.657114 8.265111 0.000000 4.293305 4.816256 4.554739 3.863721 2.456053 5.842973 7.035085 4.356845 2.820813 1.412638 8.279424 7.281528 2.447938 0.000000 6.011333 6.221876 5.046273 6.207984 7.609428 3.779394 2.477179 5.587069 8.688764 8.096129 1.407956 2.831566 10.009695 9.503719 0.000000 4.560307 6.611472 4.647411 6.113274 7.234471 3.854730 2.467950 4.512033 8.516103 7.324029 2.813039 1.409726 9.672364 8.647557 2.443996 0.000000 5.549841 5.030941 5.356537 4.344936 2.842311 6.621010 7.932022 5.359802 2.445228 2.453831 9.083401 8.340417 1.416523 1.413659 10.378186 9.734263 0.000000 5.775178 7.005625 5.396999 6.750037 8.027802 4.328955 2.862406 5.566405 9.224719 8.300353 2.443448 2.455118 10.471550 9.672546 1.414790 1.414770 10.675983 0.000000 4.278344 2.286377 2.083033 2.501629 3.978332 1.101019 2.170889 3.491269 4.880813 4.814008 2.585391 3.501748 6.236055 6.183712 3.990893 4.631960 6.794374 4.836390 0.000000 2.066764 3.937321 2.178565 2.750035 2.767717 3.425730 4.224146 1.100429 3.919791 2.628978 5.562092 4.233563 4.708407 3.711716 6.604995 5.532432 4.626072 6.597057 4.237170 0.000000 2.128260 4.409884 2.156256 3.452402 4.117513 2.735139 2.934413 1.106765 5.330193 4.163652 4.258528 2.669648 6.322387 5.384009 5.092019 3.861243 6.348599 4.934290 3.769730 1.787228 0.000000 5.812250 2.459905 4.106472 2.649684 2.166805 4.975703 6.423036 4.906272 1.094869 3.435232 7.191245 7.327452 2.184990 3.915283 8.578731 8.692411 3.445583 9.255427 4.716233 4.495226 5.686512 0.000000 2.204392 4.042722 2.868997 2.839204 2.194908 4.078282 5.080443 2.530982 3.453930 1.096197 6.397400 5.191132 3.929775 2.170985 7.529431 6.533644 3.440572 7.593463 4.643252 2.320841 3.605940 4.347863 0.000000 5.739117 4.415807 3.987386 4.734242 6.225365 2.632333 2.180500 5.042824 7.107105 6.993344 1.096653 3.440119 8.483826 8.390219 2.171459 3.909686 9.056084 3.436040 2.282550 5.946251 4.867016 6.834373 6.672017 0.000000 2.423148 5.380450 3.064322 4.564450 5.423339 2.874301 2.205101 2.536155 6.776295 5.312095 3.453069 1.093738 7.805176 6.580796 3.924402 2.153749 7.724168 3.430684 3.925225 3.548029 2.086958 7.137461 4.471307 4.364530 0.000000 6.978569 4.844688 6.015275 4.670212 3.451878 7.120322 8.548999 6.392012 2.173140 3.929221 9.485641 9.239959 1.095526 3.441746 10.856989 10.642991 2.182296 11.388409 7.018371 5.688772 7.281083 2.521150 5.025296 9.229422 8.823627 0.000000 4.424639 5.780917 5.221741 4.752088 3.445809 6.493362 7.561690 4.798634 3.916366 2.172364 8.866343 7.630542 3.441803 1.095598 10.016808 8.940783 2.179068 10.055555 6.934872 4.181264 5.790735 5.010733 2.488382 9.075649 6.825172 4.348792 0.000000 7.077122 6.856236 5.957745 7.002925 8.451057 4.636261 3.464925 6.608794 9.452195 9.028082 2.172641 3.926820 10.805315 10.439713 1.095274 3.439336 11.255702 2.181460 4.648253 7.606193 6.123975 9.248212 8.511904 2.497714 5.019590 11.604562 10.993862 0.000000 4.778949 7.481182 5.354381 6.857945 7.848569 4.748915 3.455781 4.942010 9.173913 7.771790 3.908541 2.169121 10.249818 9.023859 3.437360 1.095594 10.186280 2.178148 5.609947 5.897198 4.238259 9.440754 6.899211 5.005167 2.464086 11.252185 9.201047 4.346280 0.000000 6.445373 6.097555 6.432610 5.440614 3.938279 7.706544 9.001310 6.349925 3.438611 3.445862 10.169080 9.359529 2.183089 2.180552 11.455079 10.742903 1.095970 11.720780 7.885387 5.567883 7.321773 4.354738 4.341952 10.149369 8.696301 2.515654 2.511811 12.341543 11.149417 0.000000 6.717320 8.090151 6.481274 7.844287 9.113266 5.424106 3.957861 6.577226 10.315912 9.351526 3.437829 3.446225 11.557420 10.711275 2.182950 2.182192 11.740140 1.095462 5.906286 7.593488 5.889475 10.343930 8.611709 4.342716 4.327826 12.477526 11.055729 2.517823 2.511350 12.777006 0.000000 0.991732 4.666764 2.523172 3.624662 4.056239 2.991164 3.263955 2.038894 5.479660 3.592975 4.619585 2.930192 6.318669 4.779265 5.465727 4.132693 6.029549 5.271510 3.886488 2.854835 2.597188 6.070780 2.610332 5.222713 2.166625 7.393995 4.931630 6.510161 4.432029 6.952204 6.217763 0.000000 1.2203441 0.1850939 0.1633709 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= 203 203 203 203 203 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 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 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 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= 8135 LenP2D= 26703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.50D-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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.208412535215 -767.305235919858 -0.096823384643 -767.407828392441 -0.102592472583 -766.459979647519 0.947848744922 -767.381412206669 -0.921432559150 -767.485743162262 -0.104330955593 -767.489684192934 -0.003941030672 -767.490118481187 -0.000434288252 -767.490163370742 -0.000044889555 -767.490172549919 -0.000009179177 -767.490128741562 0.000043808357 -767.490128920233 -0.000000178671 -767.490128923005 -0.000000002771 -767.490129047914 -0.000000124910 -767.490129058690 -0.000000010776 -767.490129059149 -0.000000000458 -767.490129059218 -0.000000000069 -767.490129059218 0.000000000000 -767.490129059 18 7.645610424585e+02 -4.167341485802e+03 1.445488084513e+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= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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. -6.99086888e-01 6.58959129e-01 -8.03923016e-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 6 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 -0.000070796 -0.000051570 -0.029997272 0.013675500 -0.019743005 0.076365035 0.017182505 -0.011980458 0.008398989 -0.012624817 0.019895638 -0.063288410 -0.001727051 -0.002387171 0.006083326 -0.009726599 0.016463666 0.005897728 0.006980844 -0.002343118 0.003802766 -0.001300226 -0.012957406 0.004669826 0.005014080 0.000051291 0.010544904 -0.011707187 -0.001959669 -0.009462583 0.002468008 0.004147464 -0.004516295 -0.000987924 -0.004705023 0.004978804 0.006996229 0.002405826 0.006662684 -0.001160274 -0.000604524 -0.009360415 -0.003563092 0.006166824 -0.009682809 -0.008425957 -0.006084789 0.004944064 0.008449645 0.004118177 -0.007603545 -0.010427941 -0.000118563 -0.003919044 0.006047653 0.001249343 0.000131412 -0.003657924 0.002809029 0.006577905 0.000994360 -0.001544044 0.003768982 -0.001162595 -0.000583055 0.001412927 0.000321310 0.000113893 0.000845704 0.003886642 0.002665221 -0.001464813 0.001648199 -0.001586894 0.003441834 0.003927372 0.001844590 0.001949680 -0.000230750 -0.000072959 -0.004498566 -0.001089943 0.002211835 -0.003638511 -0.003163561 -0.002261060 0.001822708 0.003197190 0.001648991 -0.002466862 -0.004370024 0.000051999 -0.001693915 -0.005392878 0.003139521 -0.000706235 0.076365035 0.012334671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.512522891653 -767.512563911863 -0.000041020210 -767.512562824447 0.000001087416 -767.512564332484 -0.000001508037 -767.512564337614 -0.000000005130 -767.512564377926 -0.000000040312 -767.512564379024 -0.000000001098 -767.512564379207 -0.000000000183 -767.512564379221 -0.000000000013 -767.512564379228 -0.000000000007 -767.512564379 10 7.635861347150e+02 -4.104572764602e+03 1.414708102743e+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= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773288 -18.747965 -9.988197 -9.955765 -9.938141 -9.929340 -9.928787 -9.925388 -9.924087 -9.923715 -9.923238 -9.922882 -9.920537 -9.916060 -9.911880 -9.911626 -9.910292 -9.909884 -0.942696 -0.934412 -0.797227 -0.781918 -0.746453 -0.702671 -0.692599 -0.685550 -0.679140 -0.630767 -0.594377 -0.567849 -0.561302 -0.549572 -0.525159 -0.493600 -0.479797 -0.465256 -0.438326 -0.435258 -0.430805 -0.409433 -0.407207 -0.398830 -0.393484 -0.384874 -0.377639 -0.375116 -0.368303 -0.357330 -0.346166 -0.343704 -0.325375 -0.321369 -0.314300 -0.311816 -0.301733 -0.294672 -0.276396 -0.244999 -0.235565 -0.232585 -0.231302 -0.219619 -0.201098 -0.116570 -0.068153 -0.055035 -0.042108 -0.020135 0.008300 0.052192 0.080636 0.087479 0.097459 0.101537 0.104653 0.112392 0.120933 0.125431 0.128487 0.133930 0.136617 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22.478362 22.521664 22.536425 22.549505 22.565567 22.599965 22.605490 22.648586 22.670649 22.673428 22.690566 22.758073 22.770026 22.775839 41.481353 41.551745 29.118908 29.117217 15.955546 15.957941 15.954914 15.953168 15.954177 15.955890 15.954145 15.954391 15.955481 15.955651 15.953665 15.956018 15.955542 15.955534 15.953934 15.954473 2.573964 2.546207 1.495748 1.513216 1.625396 1.630326 1.607691 1.647882 1.625310 1.611333 1.662604 1.492050 1.462882 1.465536 1.457964 1.276914 1.337632 1.148941 1.415920 1.434392 1.299860 1.402296 1.411899 1.285756 1.309022 1.314176 1.296866 1.394863 1.360509 1.676751 1.224599 1.460595 1.385012 1.268711 1.394445 1.521439 1.486906 1.779554 1.350296 1.207413 1.844908 1.448575 1.322148 1.486476 2.311488 1.626007 1.540071 1.373348 1.388517 1.550671 1.784918 1.527792 1.505128 1.345714 1.634936 1.372172 1.500901 1.356269 1.288165 1.180447 1.165069 1.437601 1.248143 1.393345 1.363338 1.291124 1.371405 1.457532 1.907137 1.482350 1.341319 1.116647 1.260216 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57.393758 57.394149 57.387362 57.388548 57.384191 105.849170 105.844402 7.635861347150D+02 PT7233.200S 2018-04-22T05:47:26.000+02:00 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 C 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 -0.434378 -0.155872 0.290179 -0.078543 0.307038 -0.400741 0.334211 -0.509475 -0.369051 -0.342178 -0.427366 -0.418207 -0.235391 -0.255893 -0.221740 -0.220321 -0.229686 -0.240123 0.261814 0.239112 0.235206 0.271857 0.292670 0.264126 0.262082 0.235958 0.235058 0.235901 0.234938 0.234725 0.236606 0.367486 0.00000 -9.92934 -9.92879 -9.92539 -9.92409 -9.92371 -9.92324 -9.92288 -9.92054 -9.91606 -9.91188 -9.91163 -9.91029 -9.90988 -0.94270 -0.93441 -0.79723 -0.78192 -0.74645 -0.70267 -0.69260 -0.68555 -0.67914 -0.63077 -0.59438 -0.56785 -0.56130 -0.54957 -0.52516 -0.49360 -0.47980 -0.46526 -0.43833 -0.43526 -0.43080 -0.40943 -0.40721 -0.39883 -0.39348 -0.38487 -0.37764 -0.37512 -0.36830 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1.02714 1.04420 1.06613 1.09834 1.10718 1.12721 1.12999 1.13119 1.16744 1.18524 1.19893 1.21711 1.27242 1.29495 1.37392 1.38390 1.40908 1.48261 1.49150 1.66856 1.71381 22.26256 22.39210 22.47836 22.52166 22.53642 22.54951 22.56557 22.59996 22.60549 22.64859 22.67065 22.67343 22.69057 22.75807 22.77003 22.77584 41.48135 41.55174 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77329 -18.74797 -9.98820 -9.95577 -9.93814 -9.92934 -9.92879 -9.92539 -9.92409 -9.92371 -9.92324 -9.92288 -9.92054 -9.91606 -9.91188 -9.91163 -9.91029 -9.90988 -0.94270 -0.93441 -0.79723 -0.78192 -0.74645 -0.70267 -0.69260 -0.68555 -0.67914 -0.63077 -0.59438 -0.56785 -0.56130 -0.54957 -0.52516 -0.49360 -0.47980 -0.46526 -0.43833 -0.43526 -0.43080 -0.40943 -0.40721 -0.39883 -0.39348 -0.38487 -0.37764 -0.37512 -0.36830 -0.35733 -0.34617 -0.34370 -0.32538 -0.32137 -0.31430 -0.31182 -0.30173 -0.29467 -0.27640 -0.24500 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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 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 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 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 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 1.13240 0.85944 0.94822 0.91902 1.25987 1.18517 0.97608 0.47109 0.44461 0.26539 1.13254 0.85916 0.97423 0.87331 1.33803 1.03412 0.99115 0.45649 0.25271 0.32522 1.17439 0.81384 0.74691 0.45138 0.90426 0.88189 0.79625 -0.04896 -0.17937 0.26845 1.17462 0.81368 0.78537 0.43408 0.93098 0.81376 0.72101 0.06793 0.08358 0.16957 1.17437 0.81386 0.75166 0.47218 0.89880 0.83795 0.86426 -0.08804 0.07062 -0.06262 1.17444 0.81383 0.75631 0.62096 0.91710 0.95779 0.71230 -0.02587 0.18574 0.21759 1.17438 0.81390 0.75511 0.43806 0.90871 0.88797 0.80154 -0.11696 -0.20131 0.11241 1.17437 0.81405 0.73397 0.72795 0.98946 0.89893 0.71033 0.27953 0.12657 0.05823 1.17441 0.81400 0.75580 0.55856 0.91544 0.81464 0.87173 0.02579 0.20108 0.21991 1.17439 0.81393 0.75417 0.58365 0.95057 0.79883 0.85840 0.11893 0.17675 0.14178 1.17441 0.81399 0.75555 0.56005 0.92353 0.89733 0.77967 0.06283 0.18990 0.22682 1.17439 0.81397 0.75293 0.57014 0.93437 0.88273 0.79233 0.09830 0.13486 0.22450 1.17441 0.81413 0.75399 0.53646 0.93291 0.81649 0.85801 0.09400 0.15792 0.10022 1.17441 0.81412 0.75445 0.53150 0.91307 0.82227 0.87117 -0.02318 0.21738 0.18124 1.17441 0.81412 0.75421 0.54050 0.92831 0.89302 0.78596 0.06257 0.08474 0.20497 1.17441 0.81409 0.75470 0.53712 0.91700 0.89989 0.78872 0.00532 0.15873 0.21628 1.17445 0.81413 0.75852 0.53575 0.93872 0.80581 0.84825 0.12486 0.14917 0.07821 1.17444 0.81414 0.75791 0.53697 0.94225 0.87914 0.77397 0.13987 0.02881 0.18177 0.50734 0.22558 0.51497 0.22530 0.51454 0.24887 0.51103 0.21573 0.50863 0.18575 0.51502 0.24440 0.51660 0.21655 0.51566 0.25296 0.51559 0.25206 0.51539 0.25018 0.51540 0.25102 0.51563 0.25286 0.51517 0.24901 0.48563 0.16438 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 C 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 -0.461281 -0.236961 0.190966 0.005428 0.266967 -0.330177 0.426198 -0.513398 -0.351355 -0.371425 -0.384086 -0.378515 -0.238542 -0.256426 -0.242803 -0.266261 -0.227871 -0.229247 0.267081 0.259736 0.236595 0.273242 0.305624 0.240588 0.266852 0.231379 0.232351 0.234438 0.233581 0.231511 0.235816 0.349997 0.00000 -7.88542030e-01 -4.34607116e-01 -2.92986402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0043 -1.1047 -0.7447 2.4066 -76.9251 -110.8412 -106.7017 -4.0608 -0.7608 0.0048 21.2309 -12.6852 -8.5457 -4.0608 -0.7608 0.0048 8.9012 -81.7019 -19.9583 -16.7211 -23.5851 0.2354 20.4144 -28.1851 0.6848 -5.1744 -6090.9579 -876.0318 -486.7360 2.5694 80.1641 -16.8425 -234.0174 121.8805 -214.1168 -1318.6167 -1330.9000 -233.6840 82.6741 16.9522 -1.2442 0 -767.5125644 2.725E-9 1.78E-5 15.784637,-9.4311333,-6.3535037,-3.0190739,-0.5656074,0.0035627 C01 [X(C16H14O2)] -0.788542 -0.4346071 -0.2929864 @ -0.000041017 -0.000011288 0.000062395 0.000011152 0.000013350 -0.000004175 0.000032840 -0.000019741 0.000002898 -0.000019986 0.000000165 0.000007307 0.000012066 -0.000021642 -0.000010298 -0.000032207 0.000012319 0.000013317 0.000008867 0.000023671 -0.000025462 0.000043721 -0.000014097 -0.000103548 0.000001359 0.000000236 0.000007501 -0.000018721 0.000017818 0.000004446 0.000013552 0.000002838 -0.000008754 -0.000013662 -0.000039323 0.000004159 -0.000000838 -0.000000248 0.000003988 0.000009169 -0.000004506 -0.000001813 -0.000015446 0.000001906 0.000002195 0.000006973 0.000006152 0.000002907 -0.000000933 -0.000007543 -0.000009225 -0.000003980 0.000011278 0.000005803 -0.000005669 -0.000004731 0.000018123 0.000007873 0.000014190 0.000018171 0.000017452 -0.000010212 0.000014827 0.000001062 -0.000000209 0.000000062 -0.000004176 -0.000008401 0.000003390 0.000001114 0.000004022 0.000003084 -0.000012321 0.000017075 -0.000003347 0.000002252 -0.000002427 0.000000225 -0.000002998 -0.000003375 -0.000004152 -0.000000350 0.000004301 0.000001113 -0.000002524 0.000001957 -0.000001011 0.000000519 -0.000003507 -0.000002809 -0.000003293 0.000002217 0.000003743 0.000008150 0.000017754 -0.000005059 224.1699999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s6;s1s3;s5;s5;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s6;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000296798 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s6;s1s3;s5;s5;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s6;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23944.inp" -scrdir="/scratch/" chk=000296798-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 000296798 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 12 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 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 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| 0.000142 0.000039 0.023374 0.008601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.325888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.7659541228 208 488 208 63 63 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s6;s1s3;s5;s5;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s6;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721192 0.000000 2.513252 2.414101 0.000000 3.545068 1.275988 1.515114 0.000000 3.754488 2.395247 2.640513 1.505894 0.000000 3.327186 2.765095 1.381389 2.451325 3.832346 0.000000 3.722755 4.201371 2.604962 3.893339 5.208904 1.470476 0.000000 1.494191 3.764646 1.514046 2.641465 3.133619 2.544411 3.192188 0.000000 5.151014 2.804218 3.871316 2.497496 1.423527 4.947220 6.379308 4.433619 0.000000 3.175423 3.674018 3.152778 2.585115 1.422986 4.432494 5.629165 3.090196 2.453056 0.000000 5.143191 4.817333 3.796526 4.850316 6.283549 2.463718 1.430091 4.573978 7.321302 6.867068 0.000000 3.337549 5.314294 3.252237 4.731532 5.825575 2.586019 1.430567 3.175094 7.116469 5.938880 2.447084 0.000000 5.901929 4.194272 5.076298 3.807049 2.460885 6.240579 7.645165 5.388086 1.407710 2.833697 8.657114 8.265110 0.000000 4.293304 4.816256 4.554739 3.863721 2.456053 5.842972 7.035085 4.356845 2.820813 1.412638 8.279424 7.281527 2.447939 0.000000 6.011333 6.221877 5.046273 6.207984 7.609428 3.779394 2.477179 5.587069 8.688764 8.096129 1.407956 2.831566 10.009695 9.503720 0.000000 4.560307 6.611473 4.647412 6.113274 7.234471 3.854730 2.467951 4.512033 8.516103 7.324029 2.813040 1.409727 9.672365 8.647557 2.443997 0.000000 5.549841 5.030940 5.356536 4.344936 2.842312 6.621010 7.932022 5.359802 2.445227 2.453831 9.083401 8.340417 1.416523 1.413659 10.378186 9.734263 0.000000 5.775179 7.005625 5.397000 6.750037 8.027802 4.328955 2.862406 5.566405 9.224720 8.300354 2.443448 2.455119 10.471551 9.672546 1.414789 1.414771 10.675984 0.000000 4.278344 2.286377 2.083033 2.501629 3.978331 1.101020 2.170889 3.491269 4.880813 4.814008 2.585391 3.501747 6.236055 6.183712 3.990893 4.631961 6.794374 4.836390 0.000000 2.066764 3.937321 2.178566 2.750035 2.767716 3.425730 4.224146 1.100429 3.919791 2.628978 5.562093 4.233563 4.708407 3.711715 6.604995 5.532433 4.626071 6.597058 4.237170 0.000000 2.128261 4.409883 2.156256 3.452402 4.117512 2.735139 2.934413 1.106765 5.330193 4.163652 4.258529 2.669648 6.322387 5.384009 5.092020 3.861244 6.348599 4.934291 3.769730 1.787228 0.000000 5.812250 2.459905 4.106472 2.649685 2.166806 4.975703 6.423035 4.906272 1.094869 3.435232 7.191245 7.327452 2.184990 3.915283 8.578731 8.692412 3.445583 9.255427 4.716233 4.495226 5.686512 0.000000 2.204392 4.042721 2.868998 2.839204 2.194907 4.078282 5.080444 2.530982 3.453930 1.096197 6.397401 5.191132 3.929775 2.170985 7.529432 6.533644 3.440572 7.593463 4.643252 2.320841 3.605940 4.347863 0.000000 5.739117 4.415807 3.987385 4.734241 6.225364 2.632332 2.180499 5.042823 7.107105 6.993344 1.096652 3.440119 8.483826 8.390218 2.171459 3.909687 9.056084 3.436040 2.282549 5.946251 4.867016 6.834373 6.672017 0.000000 2.423149 5.380450 3.064322 4.564449 5.423338 2.874301 2.205101 2.536155 6.776295 5.312095 3.453070 1.093737 7.805177 6.580796 3.924402 2.153749 7.724168 3.430684 3.925225 3.548029 2.086958 7.137461 4.471308 4.364530 0.000000 6.978569 4.844687 6.015275 4.670212 3.451879 7.120322 8.548999 6.392012 2.173139 3.929221 9.485640 9.239958 1.095525 3.441746 10.856990 10.642991 2.182296 11.388409 7.018370 5.688772 7.281083 2.521150 5.025296 9.229422 8.823627 0.000000 4.424639 5.780916 5.221741 4.752088 3.445809 6.493362 7.561690 4.798635 3.916366 2.172364 8.866343 7.630542 3.441804 1.095597 10.016808 8.940783 2.179068 10.055555 6.934872 4.181263 5.790735 5.010733 2.488382 9.075649 6.825172 4.348792 0.000000 7.077123 6.856237 5.957745 7.002925 8.451057 4.636261 3.464925 6.608794 9.452196 9.028082 2.172641 3.926820 10.805316 10.439713 1.095274 3.439336 11.255702 2.181460 4.648254 7.606194 6.123975 9.248212 8.511904 2.497715 5.019590 11.604562 10.993862 0.000000 4.778949 7.481182 5.354382 6.857945 7.848569 4.748915 3.455781 4.942010 9.173913 7.771790 3.908542 2.169122 10.249818 9.023858 3.437360 1.095594 10.186280 2.178148 5.609947 5.897198 4.238259 9.440754 6.899211 5.005167 2.464086 11.252184 9.201047 4.346280 0.000000 6.445372 6.097554 6.432610 5.440614 3.938279 7.706543 9.001309 6.349925 3.438610 3.445862 10.169079 9.359528 2.183088 2.180552 11.455079 10.742903 1.095970 11.720780 7.885386 5.567882 7.321773 4.354737 4.341952 10.149368 8.696301 2.515654 2.511811 12.341543 11.149417 0.000000 6.717320 8.090152 6.481275 7.844287 9.113266 5.424107 3.957862 6.577226 10.315913 9.351526 3.437829 3.446225 11.557421 10.711276 2.182950 2.182192 11.740140 1.095462 5.906286 7.593489 5.889476 10.343931 8.611710 4.342717 4.327826 12.477526 11.055729 2.517823 2.511350 12.777006 0.000000 0.991732 4.666764 2.523172 3.624661 4.056238 2.991164 3.263955 2.038894 5.479659 3.592975 4.619586 2.930192 6.318669 4.779264 5.465727 4.132694 6.029549 5.271511 3.886488 2.854835 2.597189 6.070780 2.610332 5.222713 2.166626 7.393994 4.931629 6.510162 4.432029 6.952203 6.217763 0.000000 C16H14O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s6;s1s3;s5;s5;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s6;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2203442 0.1850939 0.1633709 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= 8135 LenP2D= 26703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.50D-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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.248529914749 -767.331945839556 -0.083415924807 -767.394260228012 -0.062314388456 -765.278231585627 2.116028642385 -767.268016117265 -1.989784531638 -767.490238121823 -0.222222004558 -767.507137202283 -0.016899080459 -767.512248822100 -0.005111619817 -767.512518437273 -0.000269615173 -767.512525748233 -0.000007310960 -767.512527555920 -0.000001807687 -767.512529612299 -0.000002056379 -767.512529745714 -0.000000133415 -767.512529668544 0.000000077170 -767.512529795466 -0.000000126922 -767.512529801586 -0.000000006120 -767.512529801857 -0.000000000271 -767.512529801899 -0.000000000041 -767.512529801862 0.000000000037 -767.512529802 19 7.635862831809e+02 -4.104573066832e+03 1.414708299726e+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= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811852. 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= 9.23D-15 1.01D-09 XBig12= 9.72D+02 2.27D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.49D+02 3.24D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 7.12D-01 7.46D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 2.07D-04 1.19D-03. 76 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 4.13D-08 1.59D-05. 9 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 3.21D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.48D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.968 -6.822 174.233 -5.222 -2.441 82.585 607.871 -18.769 398.455 -16.881 -7.661 134.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1920.800S 2018-04-22T05:55:35.000+02:00 -18.77329 -18.74796 -9.98819 -9.95577 -9.93814 -9.92933 -9.92878 -9.92539 -9.92409 -9.92371 -9.92324 -9.92288 -9.92053 -9.91606 -9.91188 -9.91162 -9.91029 -9.90988 -0.94269 -0.93441 -0.79723 -0.78191 -0.74645 -0.70267 -0.69260 -0.68555 -0.67914 -0.63077 -0.59437 -0.56785 -0.56130 -0.54957 -0.52516 -0.49360 -0.47980 -0.46525 -0.43832 -0.43526 -0.43081 -0.40943 -0.40721 -0.39883 -0.39348 -0.38487 -0.37764 -0.37512 -0.36830 -0.35733 -0.34616 -0.34370 -0.32538 -0.32137 -0.31430 -0.31181 -0.30173 -0.29467 -0.27639 -0.24500 -0.23556 -0.23258 -0.23130 -0.21962 -0.20109 -0.11657 -0.06815 -0.05503 -0.04211 -0.02013 0.00830 0.05219 0.08064 0.08748 0.09746 0.10154 0.10466 0.11239 0.12093 0.12543 0.12849 0.13393 0.13661 0.14859 0.15480 0.16697 0.17165 0.17927 0.18408 0.18801 0.20311 0.21095 0.21597 0.22058 0.23675 0.24206 0.25063 0.25357 0.26322 0.26563 0.27237 0.27429 0.28197 0.28918 0.30686 0.30913 0.31842 0.31891 0.32701 0.32961 0.34030 0.34699 0.35509 0.36066 0.36336 0.36417 0.37248 0.37345 0.37640 0.38294 0.38798 0.39221 0.39972 0.40418 0.41418 0.41851 0.42312 0.43062 0.43715 0.44260 0.44951 0.47385 0.47937 0.48615 0.50883 0.51150 0.51350 0.52328 0.53558 0.56169 0.56943 0.58149 0.58728 0.61030 0.61352 0.62325 0.62499 0.65412 0.65832 0.67106 0.67701 0.69094 0.72220 0.72465 0.73057 0.77395 0.79890 0.81684 0.84499 0.87723 0.88374 0.90157 0.90351 0.91291 0.93104 0.94241 0.96455 0.97833 0.98408 0.99334 1.01248 1.02715 1.04419 1.06613 1.09832 1.10717 1.12724 1.12998 1.13118 1.16744 1.18522 1.19894 1.21711 1.27242 1.29495 1.37390 1.38389 1.40910 1.48261 1.49151 1.66854 1.71381 22.26256 22.39210 22.47837 22.52167 22.53643 22.54951 22.56557 22.59997 22.60549 22.64859 22.67065 22.67343 22.69057 22.75808 22.77003 22.77584 41.48136 41.55175 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 C 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 -0.461246 -0.236946 0.190978 0.005348 0.267066 -0.329970 0.426267 -0.513612 -0.351361 -0.371545 -0.384081 -0.378686 -0.238570 -0.256398 -0.242821 -0.266244 -0.227859 -0.229294 0.267085 0.259783 0.236650 0.273243 0.305672 0.240580 0.266889 0.231391 0.232328 0.234443 0.233576 0.231503 0.235835 0.349998 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 C C C C C C C C C C C C C C C C -0.111248 -0.236946 0.190978 0.005348 0.267066 -0.062884 0.426267 -0.017179 -0.078118 -0.065873 -0.143501 -0.111797 -0.007180 -0.024071 -0.008378 -0.032668 0.003644 0.006540 0.00000 7.76434506e-01 5.42260532e-01 -7.37093169e-03 3.44967631e+02 -6.82245474e+00 1.74232724e+02 -5.22177942e+00 -2.44088897e+00 8.25846651e+01 -9.1235 -2.1455 0.0006 0.0006 0.0008 4.7460 24.7645 45.0568 68.2994 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 24.5840 45.0416 68.2990 85.6205 91.0964 124.4741 154.2432 182.8626 210.2929 231.3275 270.3449 294.7713 320.4681 335.8812 387.9772 408.3441 416.3653 450.3870 472.6767 529.4157 550.3656 605.6348 614.2161 620.5131 660.4159 695.4746 701.7698 714.7515 752.3658 768.3083 801.4599 812.1006 853.8499 870.3409 892.7543 925.3897 951.4182 959.3900 966.7742 976.9539 985.5348 987.3346 989.7333 999.9435 1002.7253 1011.5778 1031.2474 1034.2431 1089.1864 1093.2105 1128.8569 1173.8610 1174.6028 1184.5855 1201.7336 1208.9061 1218.7252 1252.7253 1284.7482 1328.7455 1334.1959 1360.6236 1378.3589 1382.9973 1396.5815 1433.5804 1438.4174 1481.9108 1483.8246 1497.5710 1505.0446 1576.4359 1583.0550 1605.1681 1608.3109 1615.2384 2994.9977 3087.2819 3092.4575 3117.4992 3126.5518 3129.2509 3133.0687 3142.5085 3146.5091 3155.9186 3158.8088 3167.6128 3169.9506 3554.3486 5.4203 3.8557 5.0148 5.3877 4.8445 6.4060 6.0258 5.5395 5.6905 4.7899 4.4805 1.2051 3.1467 2.8985 5.4392 2.8866 2.7314 3.9076 4.9301 3.5851 5.7239 4.9669 6.4147 5.2317 6.4845 3.8772 1.7430 1.6487 3.8318 1.7870 2.6363 4.4518 1.2553 1.2531 5.3885 1.3712 2.4370 1.7431 1.6520 2.1518 1.4366 4.7972 4.8305 1.4264 1.3357 1.3685 2.1504 2.0648 1.6375 1.6718 1.9852 1.0703 1.1056 1.2627 1.1414 1.1930 2.3224 1.2640 3.1850 1.5516 1.3559 1.3901 2.0713 7.1616 2.1478 2.3278 2.2352 2.1868 1.9601 1.2097 6.4202 5.4134 5.7032 5.9554 5.7679 6.9475 1.0684 1.0871 1.0959 1.0906 1.0864 1.0872 1.0877 1.0916 1.0926 1.0956 1.0955 1.1002 1.1012 1.0666 0.0019 0.0046 0.0138 0.0233 0.0237 0.0585 0.0845 0.1091 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