Gaussian 09 GINC-KIMIK2099 CBGUSER 000146486 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:12,13,8,9,14,15,3,6,7,4,5,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-724.inp" -scrdir="/scratch/" chk=000146486.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146486 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 10 26 27 11 28 29 4 5 16 17 6 8 7 9 10 18 11 19 12 20 13 21 14 15 14 22 15 23 24 25 1.4106 1.0113 1.0113 1.4104 1.0113 1.0113 1.4911 1.5155 1.0991 1.0991 1.3948 1.3949 1.3829 1.3829 1.395 1.0878 1.3949 1.0869 1.3948 1.0869 1.395 1.0858 1.3948 1.3948 1.3949 1.0861 1.3949 1.0862 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 26 11 11 28 4 4 4 5 5 16 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 1 1 6 2 2 7 8 8 14 9 9 15 10 10 12 11 11 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 27 28 29 29 5 16 17 16 17 17 6 8 8 7 9 9 10 18 18 11 19 19 12 20 20 13 21 21 6 14 14 7 15 15 14 22 22 15 23 23 12 24 24 13 25 25 120.0461 120.0238 119.9297 120.0428 120.0326 119.9242 113.9442 109.9247 109.9238 109.3956 109.4012 103.7588 120.0268 119.9785 119.9947 119.1454 119.0987 121.7559 120.006 120.092 119.9019 119.1224 120.7286 120.149 119.9984 120.7906 119.211 119.1152 121.4371 119.4477 120.0121 119.9912 119.9968 120.0105 119.9899 119.9997 120.0056 119.9974 119.9969 120.0013 119.988 120.0106 119.9984 120.7055 119.2961 120.0055 120.7046 119.2899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 28 28 29 29 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 1 1 6 6 2 2 7 7 8 8 22 22 9 9 23 23 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 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 14 14 14 14 15 15 15 15 6 14 6 14 7 15 7 15 6 8 6 8 6 8 7 9 7 9 7 9 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 1 14 1 14 2 15 2 15 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 25 0.1374 -179.897 179.9132 -0.1211 0.1444 -179.9009 179.9145 -0.1308 -89.9703 89.9972 33.2226 -146.8098 146.8302 -33.2022 -89.9747 90.0 146.545 -33.4803 33.5086 -146.5167 179.956 -0.0787 -0.0115 179.9537 -179.9745 0.073 -0.0069 -179.9594 179.955 -0.0695 -0.019 179.9565 -179.9738 0.0625 0.0002 -179.9635 179.9846 0.019 0.0193 -179.9464 179.9789 0.0242 0.0032 -179.9514 0.0179 -179.9879 179.9711 -0.0347 0.0135 -179.9914 179.9778 -0.0271 -179.9736 0.0154 -0.0079 179.981 -179.9656 0.0276 -0.0109 179.9823 -0.0105 -179.9996 179.9953 0.0062 -0.0081 179.9986 179.9968 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6453 LenP2D= 21695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00238 0.00602 0.01547 0.01553 0.01559 0.01616 0.01814 0.01986 0.02092 0.02109 0.02154 0.02156 0.02157 0.02158 0.02162 0.02171 0.02185 0.02186 0.02202 0.02242 0.02283 0.02429 0.02541 0.04630 0.06392 0.09959 0.13842 0.14472 0.15770 0.15947 0.15998 0.15999 0.16000 0.16001 0.16001 0.16006 0.16019 0.16071 0.16269 0.21025 0.21322 0.22001 0.22650 0.23397 0.23523 0.23660 0.24385 0.24991 0.25176 0.26959 0.30729 0.33317 0.33817 0.34249 0.35105 0.35147 0.35156 0.35235 0.35255 0.35266 0.35294 0.35487 0.40598 0.42355 0.42648 0.43215 0.43910 0.45178 0.45709 0.45734 0.45751 0.45758 0.45871 0.46439 0.46498 0.47257 0.47296 0.47665 0.49337 0.55038 RFO step: Lambda=-4.66231538D-08. 1 2 3 0.00149731 0.00000154 0.00000000 0.00000663 0.00000650 0.00000650 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.64253 1.91879 1.91853 2.64254 1.91879 1.91854 2.88967 2.88950 2.09499 2.09499 2.67111 2.67998 2.67109 2.68000 2.68818 2.07475 2.68823 2.07475 2.67312 2.07143 2.67305 2.07143 2.69476 2.69472 2.66113 2.07211 2.66118 2.07211 2.07357 2.07357 2.10772 2.10938 2.06607 2.10769 2.10940 2.06609 2.02142 1.90353 1.88954 1.88961 1.90387 1.84828 2.09956 2.10063 2.08250 2.09975 2.10050 2.08244 2.11539 2.08106 2.08667 2.11541 2.08108 2.08662 2.09080 2.09257 2.09981 2.09085 2.09251 2.09982 2.10376 2.10404 2.07538 2.10367 2.10411 2.07540 2.11174 2.09022 2.08122 2.11175 2.09026 2.08117 2.09053 2.09208 2.10057 2.09049 2.09212 2.10057 0.00571 -3.13651 -3.13056 0.01041 0.00535 -3.13677 -3.13055 0.01052 -0.85416 2.32136 1.28185 -1.82582 -2.99793 0.17759 -0.85314 2.32234 -2.99651 0.17897 1.28305 -1.82465 -3.10359 0.05061 0.00442 -3.12456 3.10260 -0.03773 -0.00540 3.13746 -3.10359 0.05058 0.00446 -3.12455 3.10271 -0.03774 -0.00533 3.13741 3.14074 -0.00024 -0.01349 3.12871 3.14072 -0.00035 -0.01349 3.12862 0.00224 -3.14130 -3.14063 -0.00099 0.00215 -3.14143 -3.14059 -0.00099 3.13923 0.00078 -0.00298 -3.14143 3.13923 0.00082 -0.00288 -3.14129 0.00199 3.14043 -3.13766 0.00078 0.00199 3.14039 -3.13762 0.00078 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00010 0.00002 -0.00006 -0.00008 -0.00010 0.00011 0.00001 0.00006 0.00005 0.00002 -0.00006 0.00005 -0.00015 0.00006 -0.00004 0.00006 -0.00012 -0.00002 0.00009 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00004 0.00010 0.00000 0.00003 0.00007 -0.00017 -0.00004 -0.00012 0.00000 -0.00006 0.00044 0.00007 -0.00003 -0.00004 -0.00004 0.00009 -0.00005 -0.00002 0.00013 -0.00011 -0.00001 0.00005 -0.00004 0.00003 -0.00014 0.00011 0.00004 -0.00011 0.00006 -0.00018 0.00009 0.00009 -0.00006 -0.00001 0.00006 0.00003 0.00003 -0.00006 -0.00002 0.00001 0.00001 -0.00008 0.00013 -0.00004 -0.00003 0.00006 -0.00003 0.00280 0.00229 -0.00163 -0.00214 0.00304 0.00268 -0.00149 -0.00185 0.00135 0.00123 0.00120 0.00109 0.00164 0.00153 -0.00115 -0.00125 -0.00099 -0.00109 -0.00147 -0.00158 -0.00035 -0.00033 -0.00023 -0.00022 0.00014 0.00017 0.00002 0.00005 -0.00038 -0.00040 -0.00027 -0.00029 0.00014 0.00024 0.00004 0.00013 -0.00025 0.00026 -0.00026 0.00024 -0.00006 0.00030 -0.00003 0.00033 0.00016 0.00016 0.00013 0.00013 0.00015 0.00023 0.00006 0.00014 0.00044 0.00016 -0.00007 -0.00034 0.00026 0.00001 -0.00010 -0.00035 -0.00014 0.00014 -0.00013 0.00014 -0.00012 0.00012 -0.00020 0.00005 0.00005 0.00001 0.00000 0.00006 0.00000 0.00000 -0.00006 0.00005 0.00002 0.00004 0.00005 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00003 -0.00001 0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00003 0.00005 -0.00010 0.00001 0.00002 0.00006 -0.00007 0.00001 0.00004 -0.00008 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00003 0.00017 0.00063 -0.00103 -0.00058 0.00026 0.00038 -0.00083 -0.00071 0.00006 0.00015 -0.00005 0.00005 0.00002 0.00011 -0.00057 -0.00064 -0.00054 -0.00060 -0.00051 -0.00057 0.00024 0.00021 0.00015 0.00012 0.00003 0.00001 0.00012 0.00011 0.00004 0.00003 0.00010 0.00009 0.00014 0.00013 0.00008 0.00007 0.00014 -0.00031 0.00017 -0.00028 -0.00010 -0.00022 -0.00010 -0.00021 -0.00022 -0.00019 -0.00021 -0.00018 -0.00013 -0.00018 -0.00013 -0.00018 -0.00024 -0.00008 0.00021 0.00037 0.00005 0.00011 0.00016 0.00023 0.00005 -0.00011 0.00003 -0.00014 0.00001 -0.00006 0.00006 -0.00001 0.00005 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00004 0.00007 -0.00004 -0.00004 -0.00005 0.00009 0.00004 0.00002 0.00005 0.00003 -0.00004 0.00003 -0.00011 0.00006 -0.00001 0.00005 -0.00007 0.00002 0.00009 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00008 -0.00001 0.00010 -0.00003 -0.00004 0.00008 -0.00017 0.00000 -0.00007 -0.00009 -0.00005 0.00045 0.00013 -0.00010 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00013 -0.00011 -0.00002 0.00006 -0.00004 0.00002 -0.00011 0.00009 0.00001 -0.00006 0.00005 -0.00015 0.00009 0.00006 -0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00006 0.00010 -0.00004 -0.00002 0.00002 0.00000 0.00297 0.00291 -0.00266 -0.00272 0.00330 0.00306 -0.00232 -0.00256 0.00141 0.00139 0.00116 0.00114 0.00166 0.00164 -0.00172 -0.00189 -0.00152 -0.00169 -0.00198 -0.00215 -0.00011 -0.00012 -0.00009 -0.00010 0.00017 0.00018 0.00014 0.00016 -0.00034 -0.00037 -0.00017 -0.00020 0.00029 0.00037 0.00012 0.00020 -0.00011 -0.00005 -0.00010 -0.00004 -0.00016 0.00008 -0.00013 0.00011 -0.00006 -0.00004 -0.00007 -0.00005 0.00002 0.00005 -0.00007 -0.00004 0.00020 0.00009 0.00014 0.00003 0.00030 0.00013 0.00006 -0.00012 -0.00009 0.00002 -0.00011 0.00000 -0.00011 0.00007 -0.00014 0.00004 2.64258 1.91878 1.91852 2.64258 1.91878 1.91853 2.88971 2.88957 2.09495 2.09494 2.67106 2.68006 2.67112 2.68002 2.68823 2.07478 2.68819 2.07478 2.67302 2.07149 2.67304 2.07148 2.69469 2.69474 2.66122 2.07212 2.66118 2.07212 2.07357 2.07358 2.10764 2.10937 2.06617 2.10766 2.10936 2.06616 2.02124 1.90353 1.88947 1.88951 1.90382 1.84874 2.09969 2.10053 2.08247 2.09975 2.10051 2.08244 2.11538 2.08118 2.08655 2.11539 2.08114 2.08659 2.09082 2.09246 2.09990 2.09087 2.09245 2.09987 2.10361 2.10413 2.07544 2.10365 2.10410 2.07544 2.11177 2.09022 2.08119 2.11175 2.09024 2.08120 2.09047 2.09218 2.10053 2.09048 2.09213 2.10057 0.00868 -3.13360 -3.13321 0.00770 0.00866 -3.13371 -3.13287 0.00796 -0.85275 2.32275 1.28301 -1.82468 -2.99627 0.17923 -0.85487 2.32045 -2.99803 0.17728 1.28107 -1.82680 -3.10370 0.05049 0.00433 -3.12466 3.10276 -0.03754 -0.00525 3.13763 -3.10393 0.05022 0.00429 -3.12475 3.10299 -0.03737 -0.00521 3.13761 3.14063 -0.00029 -0.01359 3.12867 3.14056 -0.00027 -0.01362 3.12873 0.00218 -3.14134 -3.14070 -0.00104 0.00217 -3.14138 -3.14066 -0.00102 3.13943 0.00087 -0.00284 -3.14140 3.13953 0.00094 -0.00282 -3.14141 0.00190 3.14045 -3.13777 0.00078 0.00188 3.14046 -3.13776 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.006104 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.735214e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 10 26 27 11 28 29 4 5 16 17 6 8 7 9 10 18 11 19 12 20 13 21 14 15 14 22 15 23 24 25 1.3984 1.0154 1.0152 1.3984 1.0154 1.0152 1.5291 1.5291 1.1086 1.1086 1.4135 1.4182 1.4135 1.4182 1.4225 1.0979 1.4225 1.0979 1.4146 1.0962 1.4145 1.0962 1.426 1.426 1.4082 1.0965 1.4082 1.0965 1.0973 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 26 11 11 28 4 4 4 5 5 16 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 1 1 6 2 2 7 8 8 14 9 9 15 10 10 12 11 11 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 27 28 29 29 5 16 17 16 17 17 6 8 8 7 9 9 10 18 18 11 19 19 12 20 20 13 21 21 6 14 14 7 15 15 14 22 22 15 23 23 12 24 24 13 25 25 120.7633 120.8588 118.3772 120.7617 120.8596 118.378 115.8187 109.064 108.2624 108.2664 109.0838 105.8988 120.296 120.3573 119.3185 120.3069 120.3497 119.3153 121.2031 119.2357 119.5572 121.204 119.2374 119.5547 119.7943 119.8952 120.3105 119.7971 119.8919 120.311 120.5366 120.5528 118.9106 120.5313 120.5569 118.9119 120.9939 119.7611 119.2449 120.9946 119.7632 119.2421 119.7788 119.8672 120.3537 119.7764 119.8695 120.3538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 27 27 28 28 29 29 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 1 1 6 6 2 2 7 7 8 8 22 22 9 9 23 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 10 10 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 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 14 14 14 14 15 15 15 6 14 6 14 7 15 7 15 6 8 6 8 6 8 7 9 7 9 7 9 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 1 14 1 14 2 15 2 15 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 0.327 -179.7087 -179.3676 0.5967 0.3066 -179.7235 -179.3673 0.6026 -48.9398 133.0041 73.4446 -104.6115 -171.7685 10.1754 -48.8815 133.0602 -171.6873 10.2544 73.5133 -104.545 -177.8228 2.8995 0.2535 -179.0243 177.7657 -2.1615 -0.3093 179.7635 -177.8228 2.8983 0.2555 -179.0235 177.7719 -2.1623 -0.3055 179.7603 179.9513 -0.0135 -0.7732 179.262 179.9502 -0.0202 -0.7731 179.2565 0.1283 -179.9835 -179.9447 -0.0565 0.1234 -179.9904 -179.9427 -0.0565 179.8647 0.0446 -0.1705 -179.9905 179.8647 0.0468 -0.1649 -179.9828 0.1141 179.9333 -179.7747 0.0445 0.1143 179.9313 -179.7725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,8,9,14,15,3,6,7,4,5,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.677794 0.000000 4.929600 4.929404 0.000000 3.705509 5.631155 1.491073 0.000000 5.645310 3.686952 1.515456 2.520726 0.000000 2.429848 6.635151 2.500056 1.394819 3.352294 0.000000 6.635371 2.429616 2.500089 3.334906 1.382917 4.393487 0.000000 4.200372 5.682480 2.499541 1.394927 3.351968 2.415927 3.669427 0.000000 5.682542 4.200323 2.499446 3.334459 1.382863 3.669370 2.416143 4.393256 0.000000 1.410585 7.544590 3.781847 2.416108 4.582940 1.394977 5.461418 2.789787 4.898091 0.000000 7.544654 1.410405 3.781763 4.567114 2.394971 5.461297 1.394912 4.898040 2.789918 6.474935 0.000000 3.705200 6.722172 3.781338 2.415991 4.582662 2.789612 4.897872 1.394841 5.461475 2.415907 6.007557 0.000000 6.722281 3.705072 3.781334 4.566913 2.394892 4.897897 2.789772 5.461511 1.394978 6.007675 2.415985 6.475469 0.000000 2.429421 7.583020 4.280909 2.789836 5.087697 2.415960 5.671881 2.416048 5.672120 1.394779 6.712477 1.394892 6.712928 0.000000 7.583044 2.429225 4.280772 5.072034 2.765316 5.671762 2.415916 5.672020 2.416130 6.712472 1.394752 6.712786 1.394910 7.176611 0.000000 4.952302 5.730653 1.099149 2.132713 2.147339 2.647729 3.338580 3.344375 2.638723 4.013666 4.496205 4.503559 4.004052 4.769158 4.760067 0.000000 5.737969 4.943896 1.099143 2.132695 2.147406 3.344750 2.639860 2.646773 3.338066 4.503843 4.005099 4.012589 4.495989 4.768744 4.760486 1.729425 0.000000 2.657447 6.914871 2.709051 2.156471 3.414987 1.087810 4.659469 3.402407 3.363676 2.154590 5.623346 3.877421 4.607345 3.401127 5.601821 2.461907 3.674271 0.000000 6.911276 2.661162 2.704528 3.395194 2.151724 4.655266 1.086909 3.360200 3.400120 5.619607 2.156413 4.604261 3.876678 5.598546 3.401898 3.665645 2.451113 5.107962 0.000000 5.287149 5.195906 2.719997 2.163161 3.425883 3.406142 3.374362 1.086861 4.669631 3.876573 4.616968 2.146286 5.633482 3.395595 5.611626 3.684694 2.473253 4.307594 2.768115 0.000000 5.193870 5.286122 2.715472 3.406099 2.158167 3.370920 3.403870 4.665557 1.085841 4.614088 3.875722 5.629721 2.148110 5.608477 3.396359 2.462375 3.676004 2.768196 4.301651 5.127721 0.000000 4.580872 7.060501 4.652041 3.400236 5.386255 3.875728 5.479395 2.154082 6.356784 3.400134 6.537607 1.086116 7.288880 2.154123 7.368289 5.445965 4.714148 4.963536 5.022468 2.468288 6.619610 0.000000 7.060505 4.580874 4.652002 5.371816 3.381351 5.479374 3.875930 6.356786 2.154140 6.537666 3.400315 7.288854 1.086158 7.368388 2.154319 4.705714 5.438732 5.024822 4.962836 6.623354 2.471695 8.144520 0.000000 2.670445 8.467701 5.367923 3.876858 6.140769 3.405840 6.674870 3.396380 6.680093 2.162317 7.659557 2.147429 7.664383 1.087082 8.109452 5.837123 5.832679 4.305212 6.574333 4.284362 6.592650 2.469845 8.275093 0.000000 8.467605 2.670238 5.367704 6.125931 3.852256 6.674652 3.405702 6.679889 3.396366 7.659446 2.162216 7.664137 2.147310 8.109340 1.087000 5.823710 5.828170 6.577262 4.306611 6.595462 4.285767 8.274890 2.469966 8.998807 0.000000 1.011301 8.873810 5.025179 4.023257 5.674145 2.635745 6.796658 4.787515 5.497463 2.107367 7.649365 4.518160 6.522600 3.342815 7.529147 4.856420 5.917393 2.429982 7.197534 5.861597 4.844498 5.465018 6.732950 3.677569 8.391288 0.000000 1.011343 9.407742 5.830982 4.518210 6.542738 3.343080 7.450846 4.787101 6.616583 2.107172 8.339483 4.022486 7.603681 2.634873 8.408201 5.914800 6.586598 3.664770 7.668631 5.856654 6.166834 4.726340 7.932315 2.443992 9.261914 1.751041 0.000000 8.873817 1.011301 5.024960 5.660936 4.009222 6.796409 2.635443 5.497396 4.787446 7.649280 2.107170 6.522485 4.518039 7.529104 3.342616 5.911089 4.848812 7.201218 2.434326 4.845971 5.859897 6.732958 5.465015 8.391366 3.677360 9.161389 9.567163 0.000000 9.407764 1.011326 5.830824 6.529007 4.497539 7.450669 3.342906 6.616506 4.787136 8.339448 2.107085 7.603557 4.022433 8.408178 2.634789 6.578786 5.906132 7.672108 3.668405 6.168745 5.856392 7.932274 4.726445 9.262009 2.443911 9.567189 10.125726 1.750977 0.000000 1.2280322 0.3138750 0.2799498 -9.89284 -9.88666 -9.88624 -9.88227 -9.88079 -9.88039 -9.87856 -9.87841 -9.87322 -9.87290 -0.82792 -0.82702 -0.76867 -0.75385 -0.70210 -0.66508 -0.65374 -0.65121 -0.60571 -0.54699 -0.53649 -0.53523 -0.51629 -0.46677 -0.46198 -0.46144 -0.44545 -0.41817 -0.41571 -0.39833 -0.37700 -0.37423 -0.37330 -0.36413 -0.35744 -0.32877 -0.32750 -0.31814 -0.30464 -0.29672 -0.29219 -0.28294 -0.25533 -0.25274 -0.20995 -0.20233 -0.16285 -0.16045 -0.02247 -0.01623 0.00347 0.00438 0.06780 0.06829 0.09321 0.10951 0.11387 0.11668 0.11710 0.13628 0.13738 0.13871 0.15449 0.16164 0.17023 0.17155 0.17641 0.19219 0.19446 0.20896 0.22061 0.22710 0.23714 0.24818 0.25801 0.26418 0.28441 0.28891 0.29218 0.30674 0.30885 0.31050 0.31624 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15902 0.83142 0.80883 0.75873 1.03949 0.95980 1.15603 0.31521 0.21542 0.47425 1.15902 0.83142 0.80894 0.75869 1.03951 0.96003 1.15572 0.31514 0.21547 0.47395 1.17416 0.81409 0.71763 0.77501 0.88438 0.94477 0.89518 0.09567 0.29716 0.17310 1.17437 0.81393 0.76241 0.32902 0.86713 0.92921 0.80585 -0.07925 -0.25433 0.05676 1.17437 0.81393 0.76209 0.32884 0.86414 0.93443 0.80583 -0.07515 -0.25695 0.05867 1.17424 0.81403 0.74258 0.53478 0.88814 0.92837 0.85410 0.16495 0.26502 0.23384 1.17423 0.81403 0.74271 0.53007 0.88994 0.93217 0.85573 0.16324 0.26647 0.23223 1.17430 0.81408 0.74655 0.52491 0.89005 0.92185 0.84072 0.17008 0.14782 0.22321 1.17428 0.81407 0.74638 0.52118 0.89158 0.92592 0.84266 0.16990 0.14716 0.22161 1.17441 0.81402 0.77091 0.27771 0.86728 0.88182 0.82618 -0.04911 -0.16787 0.07653 1.17442 0.81401 0.77105 0.27888 0.86710 0.88203 0.82553 -0.04828 -0.16699 0.07692 1.17439 0.81410 0.75669 0.49834 0.87899 0.93671 0.80520 0.04972 0.11731 0.17996 1.17439 0.81409 0.75682 0.49905 0.87889 0.93686 0.80437 0.04934 0.11966 0.17963 1.17426 0.81413 0.74345 0.53745 0.90110 0.90804 0.85300 0.20425 0.07941 0.23745 1.17426 0.81413 0.74346 0.53524 0.90143 0.90775 0.85367 0.20464 0.08110 0.23768 0.51648 0.27069 0.51648 0.27074 0.52035 0.25727 0.52038 0.25319 0.52146 0.25402 0.52151 0.24999 0.52175 0.25767 0.52185 0.25723 0.51993 0.25960 0.51988 0.25941 0.49846 0.20154 0.49839 0.20251 0.49848 0.20116 0.49841 0.20243 0.0557 -0.0001 -0.9470 0.9486 -70.2805 -73.0243 -90.6974 -12.1760 0.0365 0.0146 7.7202 4.9765 -12.6967 -12.1760 0.0365 0.0146 0.4316 0.0151 3.6693 0.1543 -0.0940 -76.5501 0.1555 0.0168 -3.9054 1.8406 -3405.5609 -772.7804 -412.9467 -202.3119 0.4055 -66.9938 0.1326 0.0807 0.0356 -658.3837 -698.1900 -227.4039 0.0874 0.1290 -2.8791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,8,9,14,15,3,6,7,4,5,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832548 0.000000 5.001556 5.001572 0.000000 3.746286 5.366659 1.529146 0.000000 5.366991 3.746262 1.529059 2.590938 0.000000 2.449570 5.452467 2.552841 1.413492 3.103957 0.000000 5.452471 2.449534 2.552891 3.103707 1.413478 3.474130 0.000000 4.243327 6.164992 2.557639 1.418182 3.764102 2.443839 4.063018 0.000000 6.165907 4.243290 2.557478 3.764373 1.418197 4.063669 2.443800 5.022087 0.000000 1.398366 6.315936 3.869317 2.470819 4.476269 1.422524 4.629067 2.844972 5.465128 0.000000 6.316285 1.398374 3.869347 4.476146 2.470839 4.629312 1.422549 5.464513 2.844927 5.714477 0.000000 3.732556 6.932606 3.854809 2.450677 4.943733 2.813205 5.073987 1.414557 6.200087 2.451779 6.400705 0.000000 6.933625 3.732582 3.854658 4.943921 2.450689 5.074642 2.813183 6.199922 1.414515 6.401312 2.451751 7.316701 0.000000 2.452800 7.009366 4.373097 2.844484 5.240800 2.453249 5.319457 2.456738 6.394823 1.426006 6.518817 1.408209 7.414176 0.000000 7.010159 2.452838 4.373064 5.240865 2.844536 5.319975 2.453267 6.394436 2.456730 6.519188 1.425984 7.413879 1.408233 7.479176 0.000000 5.276040 5.865818 1.108622 2.162117 2.151675 2.939571 3.441950 3.169223 2.606667 4.244838 4.620713 4.391089 4.017465 4.829984 4.840684 0.000000 5.865899 5.276968 1.108619 2.151697 2.162293 3.441978 2.940436 2.606705 3.168861 4.620753 4.245579 4.017565 4.390950 4.840730 4.830334 1.769588 0.000000 2.686250 5.169855 2.745717 2.172387 2.847081 1.097911 3.308568 3.436187 3.494841 2.183995 4.241744 3.911050 4.375022 3.448993 4.700240 2.965348 3.799890 0.000000 5.169307 2.686130 2.745908 2.846604 2.172391 3.308177 1.097910 3.493940 3.436172 4.241007 2.183990 4.373988 3.911027 4.699246 3.448984 3.799935 2.966676 3.457814 0.000000 5.339478 6.450656 2.762447 2.182295 4.030948 3.438336 4.352733 1.096154 5.270961 3.941121 5.755110 2.183489 6.466552 3.448075 6.679512 3.363886 2.349901 4.342085 3.782431 0.000000 6.451695 5.339442 2.762189 4.031317 2.182274 4.353434 3.438284 5.271178 1.096155 5.755880 3.941077 6.466973 2.183458 6.680131 3.448075 2.349822 3.363033 3.783221 4.342061 5.484849 0.000000 4.615662 7.712165 4.733387 3.443562 5.873744 3.909714 5.946268 2.177881 7.161038 3.442296 7.270689 1.096511 8.285618 2.166594 8.345050 5.265724 4.702066 5.007548 5.157808 2.512066 7.418468 0.000000 7.713398 4.615686 4.733222 5.874017 3.443585 5.947026 3.909693 7.160994 2.177868 7.271468 3.442255 8.285775 1.096512 8.345532 2.166586 4.701971 5.265408 5.158896 5.007526 7.418140 2.512070 9.269278 0.000000 2.695151 7.830026 5.470325 3.941768 6.308934 3.449975 6.310868 3.450429 7.452445 2.189974 7.449472 2.179173 8.431361 1.097287 8.441710 5.903541 5.916477 4.359223 5.639358 4.353149 7.739886 2.498423 9.356852 0.000000 7.830878 2.695253 5.470290 6.308992 3.941818 6.311395 3.450005 7.452028 3.450412 7.449859 2.189977 8.431025 2.179194 8.441699 1.097285 5.916413 5.903919 5.640375 4.359224 7.739220 4.353139 9.356310 2.498400 9.367128 0.000000 1.015380 6.634840 5.100903 4.070671 5.240938 2.663956 5.364424 4.839541 5.841865 2.106878 6.067965 4.554195 6.485712 3.375732 6.596394 5.293965 6.073863 2.466357 5.266589 5.921225 6.116486 5.508135 7.177172 3.707523 7.350708 0.000000 1.015244 7.612462 5.915490 4.572819 6.338818 3.372794 6.355085 4.845530 7.175152 2.107731 7.203726 4.066122 7.929891 2.667941 7.952596 6.200791 6.719384 3.698676 5.978295 5.926893 7.460284 4.777270 8.713166 2.477529 8.745225 1.744018 0.000000 6.634569 1.015378 5.100863 5.240424 4.070556 5.364217 2.663846 5.840717 4.839433 6.067359 2.106866 6.484398 4.554167 6.595302 3.375742 6.073705 5.294949 5.266955 2.466145 6.115240 5.921107 7.175630 5.508115 7.349541 3.707617 6.570284 7.333549 0.000000 7.612656 1.015245 5.915521 6.338561 4.572841 6.355210 3.372781 7.174277 4.845552 7.203518 2.107746 7.928919 4.066222 7.951899 2.668029 6.719339 6.201663 5.979005 3.698562 7.459234 5.926925 8.711941 4.777374 8.744464 2.477700 7.334045 8.377437 1.744024 0.000000 1.0634248 0.3136978 0.2999520 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= 172 172 172 172 173 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6438 LenP2D= 21687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.75D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.168919623202 -612.274521655045 -0.105602031843 -612.448888492837 -0.174366837792 -612.447928703259 0.000959789578 -612.460952663819 -0.013023960560 -612.461263777372 -0.000311113553 -612.461276014664 -0.000012237292 -612.461281916551 -0.000005901886 -612.461159114436 0.000122802115 -612.461159313713 -0.000000199277 -612.461159365417 -0.000000051704 -612.461159429924 -0.000000064507 -612.461159434544 -0.000000004621 -612.461159434732 -0.000000000188 -612.461159434751 -0.000000000019 -612.461159434754 -0.000000000003 -612.461159435 16 6.100819831571e+02 -3.216807491902e+03 1.098122623604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18996280e-02 -3.08563929e-05 -3.72566082e-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 7 7 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 0.006374397 -0.008802067 0.003287373 -0.006294803 0.008955988 0.003212172 0.009001211 0.001860128 0.017379752 0.001672121 0.003167548 0.003585070 -0.025325237 -0.008230338 0.019445118 0.006292166 0.005050973 0.004985580 0.001110168 -0.009290145 0.000825526 0.002870420 -0.014652350 -0.000106230 0.002341817 0.021588555 -0.004326180 -0.020308537 0.027877619 -0.010412166 0.021705841 -0.029426330 -0.011040669 -0.002665511 -0.004355828 -0.003161532 0.003418867 0.006093750 -0.003829322 -0.009291610 -0.015422600 -0.007966863 0.009092311 0.015677058 -0.007864584 -0.000879520 0.006553359 0.000403352 0.001102035 -0.006514952 0.000410220 0.001630628 0.005823456 0.002183068 -0.001869204 -0.005826543 0.002264333 0.004757252 -0.003505165 0.003097816 -0.004998573 0.003482294 0.003189360 -0.002243595 -0.006023171 -0.002044055 0.002450059 0.005987198 -0.002181683 -0.006086385 0.000551113 -0.003613484 0.006074218 -0.000561186 -0.003622423 -0.001021076 0.003639026 -0.000358877 -0.002921109 0.001625670 -0.001665511 0.001032893 -0.003649391 -0.000373491 0.002978755 -0.001673670 -0.001701670 0.029426330 0.008839618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.473491879056 -612.473513117293 -0.000021238236 -612.473513019013 0.000000098280 -612.473513210333 -0.000000191320 -612.473513227061 -0.000000016728 -612.473513227586 -0.000000000525 -612.473513227661 -0.000000000075 -612.473513227680 -0.000000000019 -612.473513227664 0.000000000016 -612.473513228 9 6.092217094158e+02 -3.198959773293e+03 1.089708826620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15902 0.83143 0.80938 0.75687 1.04667 1.04216 1.06749 0.31714 0.32261 0.35737 1.15902 0.83143 0.80938 0.75687 1.04774 1.04224 1.06634 0.31862 0.32273 0.35576 1.17422 0.81410 0.71830 0.74164 0.86413 0.93687 0.89301 0.10347 0.29086 0.18103 1.17443 0.81399 0.75792 0.38630 0.85548 0.87127 0.84410 -0.03014 -0.14730 -0.08689 1.17443 0.81399 0.75793 0.38624 0.85500 0.87119 0.84468 -0.02851 -0.14719 -0.08869 1.17428 0.81405 0.73933 0.57204 0.87852 0.89295 0.87458 0.13067 0.27656 0.21332 1.17428 0.81405 0.73933 0.57209 0.87828 0.89289 0.87487 0.13152 0.27658 0.21252 1.17434 0.81412 0.74468 0.55400 0.87739 0.87938 0.87068 0.16844 0.18813 0.24277 1.17434 0.81412 0.74468 0.55399 0.87693 0.87933 0.87122 0.16875 0.18818 0.24237 1.17444 0.81408 0.76873 0.30797 0.89267 0.85448 0.80765 -0.09794 -0.07089 0.04422 1.17444 0.81408 0.76873 0.30797 0.89231 0.85443 0.80806 -0.09695 -0.07073 0.04304 1.17442 0.81414 0.75585 0.51225 0.87501 0.88015 0.84616 0.09780 0.15642 0.07761 1.17442 0.81414 0.75585 0.51225 0.87441 0.88007 0.84686 0.09929 0.15647 0.07605 1.17431 0.81416 0.74281 0.55335 0.88531 0.87151 0.87744 0.18460 0.13738 0.20725 1.17431 0.81416 0.74281 0.55335 0.88483 0.87147 0.87794 0.18485 0.13745 0.20695 0.51072 0.26788 0.51072 0.26783 0.51408 0.25276 0.51408 0.25275 0.51673 0.25270 0.51674 0.25271 0.51711 0.26757 0.51711 0.26757 0.51549 0.27052 0.51549 0.27051 0.49578 0.19835 0.49648 0.20219 0.49578 0.19835 0.49647 0.20220 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 N N 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 -0.710124 -0.710127 -0.717620 0.560841 0.560926 -0.566300 -0.566399 -0.513931 -0.513898 0.504589 0.504613 -0.189808 -0.189802 -0.448128 -0.448147 0.221398 0.221446 0.233165 0.233177 0.230566 0.230555 0.215317 0.215317 0.213985 0.213992 0.305867 0.301333 0.305868 0.301329 0.00000 -3.61771851e-03 7.92162715e-05 -1.16373084e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0092 0.0002 -2.9579 2.9579 -77.6348 -82.1624 -79.8187 -1.9628 -0.0032 0.0074 2.2371 -2.2905 0.0533 -1.9628 -0.0032 0.0074 -0.6333 0.0234 -26.5211 0.0034 0.1643 -83.9483 0.4415 -0.1390 -5.8335 25.4144 -3392.6249 -722.4400 -789.0098 -227.1395 4.5098 -286.4978 0.7725 3.0191 1.3117 -684.6110 -619.8288 -215.9798 -0.2437 1.3447 -153.8513 0 -612.4735132 3.487E-9 2.032E-5 1.6632659,-1.7029043,0.0396384,-1.459319,-0.002354,0.005509 C01 [X(C13H14N2)] -0.0036177 0.0000792 -1.1637308 @ -0.000038604 0.000052733 0.000007585 0.000043000 -0.000049248 0.000010752 -0.000054777 -0.000006377 0.000097511 0.000016701 0.000012320 0.000000764 0.000022199 -0.000002422 -0.000017862 -0.000003498 -0.000001105 -0.000001064 0.000017195 -0.000009292 -0.000006328 -0.000025178 -0.000015812 -0.000018245 -0.000004614 0.000009293 -0.000008543 0.000015363 -0.000027242 0.000020169 -0.000032348 0.000019673 0.000015157 0.000018818 -0.000001480 0.000008223 0.000004212 0.000001825 -0.000005983 -0.000007269 0.000002014 -0.000019178 0.000005538 0.000017159 -0.000001425 0.000007947 0.000017963 -0.000031784 0.000010235 -0.000019475 -0.000041563 -0.000001047 0.000008602 -0.000012177 -0.000001462 -0.000005884 -0.000006361 0.000008089 -0.000003771 0.000019027 -0.000003800 0.000003651 0.000019544 0.000001998 -0.000007914 0.000002283 -0.000003476 0.000007073 0.000005264 -0.000001095 -0.000006493 -0.000001221 0.000003006 0.000002136 -0.000003113 0.000015228 -0.000013436 -0.000006186 0.000012919 -0.000020980 -0.000008771 -0.000013942 0.000014252 -0.000008958 -0.000011339 0.000022239 -0.000007517 184.15249999999997 AuxInfo=1/0/N:12,13,8,9,14,15,3,6,7,4,5,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000146486 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:12,13,8,9,14,15,3,6,7,4,5,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2272.inp" -scrdir="/scratch/" chk=000146486-Freq.chk nprocshared=8 mem=21GB #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 000146486 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000059 0.067035 0.032234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.958917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.5557151872 178 416 178 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,8,9,14,15,3,6,7,4,5,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832548 0.000000 5.001555 5.001572 0.000000 3.746285 5.366659 1.529146 0.000000 5.366991 3.746262 1.529059 2.590938 0.000000 2.449570 5.452467 2.552840 1.413492 3.103958 0.000000 5.452470 2.449534 2.552891 3.103706 1.413478 3.474129 0.000000 4.243327 6.164992 2.557639 1.418182 3.764102 2.443839 4.063017 0.000000 6.165906 4.243290 2.557478 3.764372 1.418197 4.063669 2.443800 5.022086 0.000000 1.398366 6.315937 3.869317 2.470819 4.476270 1.422525 4.629067 2.844973 5.465128 0.000000 6.316285 1.398375 3.869348 4.476145 2.470839 4.629313 1.422549 5.464513 2.844927 5.714478 0.000000 3.732556 6.932606 3.854809 2.450678 4.943734 2.813205 5.073987 1.414557 6.200087 2.451779 6.400706 0.000000 6.933625 3.732582 3.854659 4.943921 2.450689 5.074643 2.813183 6.199922 1.414515 6.401313 2.451751 7.316702 0.000000 2.452800 7.009366 4.373097 2.844485 5.240800 2.453249 5.319456 2.456739 6.394822 1.426006 6.518817 1.408209 7.414177 0.000000 7.010158 2.452838 4.373065 5.240864 2.844536 5.319976 2.453268 6.394436 2.456731 6.519188 1.425984 7.413879 1.408233 7.479176 0.000000 5.276040 5.865818 1.108622 2.162117 2.151675 2.939571 3.441950 3.169223 2.606666 4.244839 4.620712 4.391089 4.017464 4.829984 4.840684 0.000000 5.865898 5.276969 1.108619 2.151697 2.162293 3.441978 2.940436 2.606704 3.168861 4.620754 4.245579 4.017565 4.390950 4.840731 4.830335 1.769588 0.000000 2.686249 5.169855 2.745718 2.172387 2.847082 1.097911 3.308568 3.436187 3.494841 2.183996 4.241744 3.911051 4.375023 3.448992 4.700241 2.965349 3.799891 0.000000 5.169306 2.686130 2.745908 2.846604 2.172391 3.308178 1.097909 3.493940 3.436172 4.241008 2.183990 4.373989 3.911027 4.699247 3.448984 3.799934 2.966676 3.457814 0.000000 5.339478 6.450657 2.762447 2.182296 4.030948 3.438336 4.352733 1.096154 5.270960 3.941122 5.755110 2.183490 6.466552 3.448076 6.679512 3.363887 2.349901 4.342086 3.782432 0.000000 6.451695 5.339442 2.762189 4.031316 2.182274 4.353434 3.438284 5.271178 1.096155 5.755880 3.941077 6.466973 2.183458 6.680130 3.448076 2.349821 3.363033 3.783221 4.342060 5.484849 0.000000 4.615662 7.712166 4.733387 3.443563 5.873744 3.909714 5.946268 2.177882 7.161038 3.442296 7.270690 1.096511 8.285619 2.166594 8.345050 5.265725 4.702066 5.007548 5.157809 2.512067 7.418468 0.000000 7.713398 4.615686 4.733222 5.874016 3.443584 5.947026 3.909693 7.160993 2.177868 7.271468 3.442254 8.285775 1.096512 8.345531 2.166585 4.701970 5.265408 5.158896 5.007525 7.418140 2.512070 9.269277 0.000000 2.695151 7.830026 5.470324 3.941768 6.308934 3.449974 6.310867 3.450429 7.452444 2.189973 7.449472 2.179172 8.431361 1.097286 8.441709 5.903541 5.916477 4.359222 5.639358 4.353149 7.739885 2.498423 9.356851 0.000000 7.830878 2.695253 5.470291 6.308992 3.941818 6.311395 3.450005 7.452028 3.450413 7.449859 2.189977 8.431025 2.179193 8.441699 1.097285 5.916412 5.903919 5.640376 4.359223 7.739220 4.353140 9.356311 2.498400 9.367127 0.000000 1.015380 6.634840 5.100903 4.070671 5.240938 2.663956 5.364423 4.839542 5.841865 2.106878 6.067966 4.554195 6.485713 3.375732 6.596394 5.293965 6.073864 2.466356 5.266589 5.921225 6.116485 5.508135 7.177172 3.707523 7.350708 0.000000 1.015244 7.612462 5.915489 4.572818 6.338818 3.372793 6.355084 4.845530 7.175151 2.107730 7.203726 4.066122 7.929892 2.667940 7.952596 6.200791 6.719384 3.698675 5.978295 5.926893 7.460284 4.777270 8.713166 2.477529 8.745225 1.744018 0.000000 6.634569 1.015378 5.100863 5.240424 4.070556 5.364217 2.663847 5.840717 4.839434 6.067360 2.106867 6.484398 4.554167 6.595303 3.375742 6.073705 5.294950 5.266956 2.466145 6.115241 5.921108 7.175631 5.508115 7.349541 3.707617 6.570285 7.333549 0.000000 7.612656 1.015245 5.915521 6.338560 4.572841 6.355210 3.372781 7.174276 4.845552 7.203519 2.107747 7.928919 4.066222 7.951899 2.668029 6.719338 6.201663 5.979005 3.698561 7.459234 5.926925 8.711942 4.777374 8.744463 2.477700 7.334045 8.377437 1.744023 0.000000 C13H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,8,9,14,15,3,6,7,4,5,10,11,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0634249 0.3136978 0.2999520 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6438 LenP2D= 21687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.75D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.204866605064 -612.302690926489 -0.097824321425 -612.463769960408 -0.161079033919 -612.461807370996 0.001962589412 -612.472635014256 -0.010827643260 -612.473364750807 -0.000729736551 -612.473373421671 -0.000008670864 -612.473380893381 -0.000007471709 -612.473344663656 0.000036229724 -612.473344925405 -0.000000261748 -612.473345003309 -0.000000077904 -612.473345138879 -0.000000135570 -612.473345150276 -0.000000011397 -612.473345150497 -0.000000000221 -612.473345150575 -0.000000000078 -612.473345150594 -0.000000000020 -612.473345151 16 6.092228253709e+02 -3.198961479332e+03 1.089709593624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 2818572288 MDV= 2691549495 LenX= 2691549495 LenY= 2691517370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.36D-15 1.11D-09 XBig12= 3.17D+02 8.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 6.83D+01 1.57D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 2.40D-01 5.56D-02. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 1.05D-04 1.09D-03. 55 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 1.70D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 1.08D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 8.34D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.480 -0.015 140.820 20.163 -0.003 132.804 306.429 -0.043 283.982 52.441 -0.009 270.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1123.500S 2017-07-20T22:29:34.000+02:00 -13.99825 -13.99825 -9.93922 -9.93921 -9.89964 -9.89964 -9.89177 -9.89177 -9.89098 -9.88717 -9.88716 -9.88180 -9.88180 -9.87934 -9.87933 -0.82986 -0.82961 -0.75835 -0.74453 -0.69521 -0.65653 -0.64850 -0.64642 -0.60211 -0.54325 -0.53622 -0.53040 -0.51605 -0.46345 -0.46323 -0.45852 -0.44108 -0.41898 -0.41886 -0.39220 -0.38134 -0.36746 -0.36328 -0.35655 -0.34640 -0.33564 -0.32546 -0.31865 -0.30286 -0.29887 -0.29541 -0.27462 -0.25704 -0.25354 -0.21183 -0.19625 -0.16266 -0.16086 -0.02476 -0.02029 -0.00832 0.00204 0.06537 0.06555 0.10612 0.10627 0.11068 0.11247 0.11659 0.11795 0.13007 0.14031 0.15164 0.16088 0.16679 0.17258 0.17432 0.17694 0.19161 0.19870 0.21585 0.22025 0.23057 0.23889 0.25605 0.25826 0.27538 0.28318 0.28650 0.29284 0.30176 0.30603 0.30846 0.32848 0.33327 0.34763 0.35292 0.36341 0.37272 0.37730 0.37780 0.38131 0.38975 0.39711 0.40331 0.40557 0.41614 0.41999 0.42190 0.42570 0.43554 0.43912 0.44764 0.45266 0.45357 0.46344 0.47026 0.47826 0.51729 0.53509 0.53991 0.54659 0.55268 0.55316 0.58951 0.61876 0.63261 0.64885 0.64888 0.66423 0.67587 0.67698 0.69909 0.72247 0.73765 0.74759 0.75446 0.80743 0.83988 0.84576 0.90198 0.90674 0.92870 0.92897 0.94110 0.95054 0.96428 0.97665 1.01359 1.02233 1.05277 1.06254 1.06523 1.07161 1.12522 1.13361 1.16045 1.18843 1.18932 1.26481 1.26493 1.32388 1.34368 1.38337 1.41811 1.43768 1.49141 1.49308 22.28812 22.38579 22.56487 22.57045 22.57600 22.59053 22.66410 22.66808 22.70764 22.71413 22.72323 22.79597 22.79870 31.50258 31.50375 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 N N 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 -0.710104 -0.710108 -0.717773 0.560918 0.560986 -0.566090 -0.566168 -0.514082 -0.514056 0.504515 0.504540 -0.189823 -0.189815 -0.448089 -0.448114 0.221432 0.221479 0.233183 0.233193 0.230539 0.230530 0.215303 0.215301 0.213960 0.213970 0.305864 0.301324 0.305865 0.301320 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 N N C C C C C C C C C C C C C -0.102916 -0.102922 -0.274862 0.560918 0.560986 -0.332907 -0.332976 -0.283543 -0.283526 0.504515 0.504540 0.025479 0.025486 -0.234129 -0.234144 0.00000 -2.98543896e-04 1.16362591e+00 4.23065517e-04 1.84479732e+02 -1.52485979e-02 1.40820204e+02 2.01631608e+01 -2.76064019e-03 1.32804285e+02 -18.1758 -8.9765 -7.3862 -0.0004 0.0004 0.0007 20.0119 20.4569 51.4098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9614 20.2073 51.3891 177.6449 190.6833 216.5494 218.7713 276.0147 279.7369 335.2448 346.4777 375.3639 377.4650 388.9403 406.5664 440.4447 444.3852 524.5937 527.4567 535.8783 557.3238 575.7844 647.3739 697.4599 698.2744 735.7665 755.8422 779.8961 795.4472 856.1449 868.6258 873.7567 884.8913 929.0676 943.7181 958.8562 960.7627 968.7131 983.2209 983.2777 1038.4011 1040.1652 1094.0137 1102.6302 1165.2591 1178.0111 1178.1372 1187.8534 1191.3914 1274.3010 1313.2878 1326.8461 1327.1929 1340.8194 1390.6726 1393.5787 1452.0997 1463.1769 1476.0595 1490.6019 1491.1349 1591.6927 1597.0116 1624.8149 1629.1457 1641.5296 1643.4968 2969.4088 3014.6473 3111.5215 3111.6020 3114.0878 3114.2610 3127.0275 3127.0577 3149.2164 3149.4776 3568.5010 3568.5899 3709.7338 3709.7531 4.2512 3.8652 4.9917 4.2816 4.3526 3.4236 3.4926 4.9481 2.1598 1.2427 1.2165 1.0431 1.0751 2.7209 2.4510 2.9198 2.6871 4.9552 6.1427 4.9997 4.8754 3.8579 5.1247 2.1229 1.8706 2.8377 5.2181 1.5324 1.7476 1.3374 1.4601 1.5755 1.6628 2.4727 2.7708 1.4129 1.3355 1.8605 5.9052 5.7122 1.5769 1.5607 1.6434 1.4920 1.7364 1.0964 1.0785 1.1280 1.6862 1.3744 1.6619 1.8685 1.6886 2.2255 7.0266 7.7455 1.3723 3.1395 2.0035 2.8331 2.8774 6.2034 6.2022 4.6520 3.4563 1.2362 1.3646 1.0596 1.1000 1.0875 1.0874 1.0888 1.0892 1.0913 1.0912 1.0993 1.0993 1.0448 1.0448 1.1040 1.1040 0.0010 0.0009 0.0078 0.0796 0.0932 0.0946 0.0985 0.2221 0.0996 0.0823 0.0860 0.0866 0.0903 0.2425 0.2387 0.3337 0.3126 0.8034 1.0069 0.8459 0.8922 0.7536 1.2654 0.6084 0.5374 0.9051 1.7564 0.5491 0.6515 0.5776 0.6491 0.7087 0.7671 1.2575 1.4539 0.7654 0.7263 1.0287 3.3634 3.2539 1.0018 0.9949 1.1589 1.0688 1.3891 0.8964 0.8820 0.9377 1.4102 1.3150 1.6887 1.9382 1.7525 2.3574 8.0065 8.8627 1.7049 3.9601 2.5719 3.7089 3.7694 9.2597 9.3199 7.2360 5.4048 1.9626 2.1716 5.5045 5.8901 6.2034 6.2031 6.2211 6.2241 6.2871 6.2870 6.4233 6.4246 7.8387 7.8396 8.9517 8.9518 0.2564 1.1259 0.3504 8.3908 3.2372 5.6321 4.2793 0.4279 3.8305 342.6864 225.5381 7.4006 18.2880 0.4249 3.7910 1.8621 6.1603 0.7206 0.3002 1.9159 2.5610 0.1834 0.9368 15.4449 29.9345 37.0006 8.8599 67.5644 19.7792 6.8154 0.7113 26.2126 11.2048 1.2544 9.5444 0.0762 1.1437 8.6226 6.8279 6.0289 3.9509 6.4526 0.0116 25.7920 0.2710 4.0575 8.7864 18.3192 4.4097 13.4499 15.3221 24.0275 22.5243 12.4831 20.7845 0.2891 0.1289 27.3000 52.2073 42.8348 41.9946 57.0625 2.6038 118.9292 53.8701 202.8542 266.8250 30.2703 14.7878 0.3495 5.3864 12.1139 26.7738 37.0076 23.1988 54.8530 3.4857 49.9441 57.7188 7.2990 28.5263 7 7 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 -0.07 -0.14 0.17 0.07 -0.14 -0.17 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.08 0.09 0.03 -0.08 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