Gaussian 09 GINC-KIMIK2031 CBGUSER 000241652 EM64L-G09RevD.01 15-Jan-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 148.12040000000002 0 1 AuxInfo=1/0/N:6,7,12,10,11,8,9,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28NNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s4;s8;s9;s10s11;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18799.inp" -scrdir="/scratch/" chk=000241652.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241652 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 6 7 5 24 25 4 5 13 8 9 14 15 16 17 18 19 20 21 10 22 11 23 12 26 12 27 28 1.5089 1.4958 1.4953 1.482 1.0177 1.0152 1.5187 1.5598 1.1221 1.4037 1.4023 1.1132 1.1135 1.1026 1.0995 1.1024 1.1016 1.0991 1.1031 1.3963 1.0915 1.3984 1.0878 1.3994 1.0889 1.3977 1.0886 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 24 1 1 1 4 4 5 3 3 8 2 2 2 3 3 14 1 1 1 16 16 17 1 1 1 19 19 20 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 7 24 25 25 4 5 13 5 13 13 8 9 9 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 12 26 26 12 27 27 11 28 28 110.8159 111.172 109.0834 110.6871 110.9937 106.8311 110.3259 108.5708 111.179 108.956 109.2944 108.4632 120.757 119.6456 119.5765 114.4 107.9673 108.7494 109.803 109.6637 105.8999 109.5467 114.9713 108.6345 108.3949 106.6969 108.2782 108.9344 114.8857 109.3361 108.4543 106.7158 108.2054 120.1434 119.3954 120.4567 120.0805 120.3505 119.5684 120.1763 119.8707 119.953 120.2131 119.8095 119.9773 119.8096 120.0619 120.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 24 24 24 25 25 25 1 1 5 5 13 13 1 1 1 4 4 4 13 13 13 3 3 9 9 3 3 8 8 4 4 22 22 4 4 23 23 8 8 26 26 9 9 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 5 13 4 5 13 16 17 18 16 17 18 19 20 21 19 20 21 3 14 15 3 14 15 8 9 8 9 8 9 2 14 15 2 14 15 2 14 15 10 22 10 22 11 23 11 23 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 28 175.0671 -65.5993 53.6403 53.5777 172.9112 -67.8492 60.6018 -61.7241 176.7993 -176.6883 60.9858 -60.4908 -179.6209 58.5057 -63.349 57.8829 -63.9905 174.1548 65.2291 -172.2103 -57.74 -53.2225 69.3381 -176.1917 52.412 -129.2574 -66.6875 111.6431 174.9515 -6.7179 -176.5906 61.8515 -54.1172 -56.4021 -177.9599 66.0713 62.4799 -59.078 -175.0467 178.2022 -2.5647 -0.1296 179.1035 -178.1401 2.1329 0.2104 -179.5166 -0.0883 179.9472 -179.3132 0.7223 -0.074 179.9778 179.6553 -0.2929 0.2255 -179.8413 -179.8101 0.1231 -0.1443 179.9225 179.8038 -0.1294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5255 LenP2D= 18205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.99D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00325 0.00442 0.00505 0.00570 0.00889 0.01508 0.01942 0.02040 0.02082 0.02103 0.02110 0.02111 0.02114 0.02119 0.02160 0.02477 0.03801 0.04654 0.05273 0.05594 0.06287 0.06767 0.06897 0.07133 0.07298 0.09474 0.13038 0.15466 0.15520 0.15946 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16017 0.16042 0.16047 0.16307 0.17027 0.18406 0.21964 0.21986 0.22132 0.22871 0.23355 0.23802 0.26409 0.26596 0.30696 0.31170 0.31248 0.32219 0.32375 0.32497 0.33078 0.33352 0.33439 0.33482 0.33683 0.33840 0.34644 0.34784 0.34952 0.34998 0.35069 0.35085 0.38604 0.41577 0.41669 0.44854 0.45146 0.45257 0.45900 0.46063 0.48640 RFO step: Lambda=-1.63416583D-07. 1 2 3 0.00182906 0.00000151 0.00000000 0.00000114 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.81829 2.79525 2.79954 2.77616 1.93691 1.93611 2.89017 2.98027 2.12711 2.68225 2.67729 2.08604 2.09045 2.08237 2.11686 2.08732 2.08773 2.11584 2.08286 2.66764 2.07104 2.67463 2.07328 2.67622 2.07160 2.67078 2.07150 2.07110 2.00076 1.95186 1.93157 1.99400 1.99754 1.95123 1.93200 1.95045 1.93082 1.90084 1.88897 1.85825 2.09857 2.10988 2.07260 2.01425 1.87140 1.90440 1.91044 1.88422 1.87468 1.94027 1.98014 1.89546 1.89112 1.87382 1.87921 1.91096 1.97069 1.92072 1.88694 1.88779 1.88464 2.10520 2.06533 2.11238 2.10820 2.08341 2.09143 2.09898 2.09182 2.09238 2.09525 2.09316 2.09476 2.08613 2.09881 2.09824 -2.97829 -0.85626 1.21104 1.08799 -3.07317 -1.00586 1.13772 -0.99886 -3.08766 -2.91821 1.22839 -0.86040 -3.04965 1.13029 -0.97689 0.97976 -1.12348 3.05252 1.06845 -3.08134 -1.05607 -1.21279 0.92060 2.94587 0.77616 -2.43658 -1.37482 1.69563 2.89490 -0.31784 -3.12215 1.04866 -0.98681 -0.98223 -3.09461 1.15311 1.05098 -1.06140 -3.09687 3.07682 -0.08977 0.00487 3.12146 -3.07411 0.08602 -0.00263 -3.12568 -0.00615 3.13560 -3.12207 0.01969 0.00166 -3.13585 3.12463 -0.01289 0.00509 3.14108 -3.13667 -0.00068 -0.00285 -3.13884 3.13466 -0.00133 0.00004 0.00006 0.00010 -0.00012 -0.00006 -0.00006 -0.00005 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00007 0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00022 -0.00008 -0.00008 -0.00012 0.00002 0.00000 0.00001 0.00009 0.00000 0.00003 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00001 0.00005 0.00001 0.00004 0.00002 0.00004 0.00002 0.00002 0.00005 -0.00008 0.00017 0.00015 0.00010 0.00019 -0.00004 -0.00006 0.00008 -0.00005 0.00008 0.00000 0.00003 -0.00006 0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00007 0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00005 0.00001 -0.00003 -0.00002 0.00000 -0.00007 0.00007 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 0.00042 0.00044 0.00036 0.00022 0.00023 -0.00025 -0.00030 -0.00025 -0.00017 -0.00022 -0.00017 0.00040 0.00040 0.00038 0.00026 0.00026 0.00024 -0.00041 -0.00043 -0.00042 -0.00092 -0.00095 -0.00094 -0.00107 -0.00129 -0.00093 -0.00114 -0.00094 -0.00116 0.00006 0.00005 0.00009 -0.00007 -0.00008 -0.00004 -0.00001 -0.00002 0.00003 -0.00023 -0.00012 -0.00002 0.00010 0.00027 0.00029 0.00006 0.00008 -0.00001 0.00003 -0.00013 -0.00008 -0.00006 0.00000 -0.00008 -0.00003 0.00002 -0.00002 -0.00003 -0.00007 0.00002 0.00005 -0.00004 0.00000 0.00026 0.00021 0.00039 -0.00036 -0.00014 -0.00011 -0.00021 -0.00001 -0.00013 -0.00009 0.00009 0.00001 -0.00001 -0.00007 0.00014 -0.00001 0.00000 0.00008 -0.00010 -0.00005 0.00002 -0.00009 0.00001 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00022 -0.00002 -0.00033 0.00023 0.00029 0.00015 0.00023 -0.00023 0.00004 -0.00011 0.00004 0.00003 0.00015 -0.00012 -0.00007 -0.00027 0.00033 0.00020 0.00004 -0.00055 0.00029 -0.00012 -0.00022 0.00000 0.00008 0.00004 0.00024 -0.00007 -0.00029 -0.00001 0.00003 0.00016 0.00020 0.00004 -0.00003 -0.00002 0.00004 -0.00008 0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00101 -0.00115 -0.00124 -0.00034 -0.00048 -0.00056 -0.00083 -0.00069 -0.00085 -0.00134 -0.00120 -0.00136 -0.00073 -0.00053 -0.00059 -0.00014 0.00007 0.00001 0.00027 0.00040 0.00102 -0.00046 -0.00033 0.00029 -0.00099 -0.00154 -0.00077 -0.00133 -0.00077 -0.00132 0.00106 0.00078 0.00072 0.00112 0.00084 0.00077 0.00112 0.00084 0.00078 0.00005 -0.00058 0.00060 -0.00004 0.00016 -0.00016 -0.00038 -0.00070 -0.00039 -0.00054 0.00026 0.00011 -0.00005 -0.00026 0.00027 0.00006 -0.00005 0.00039 0.00011 0.00054 0.00026 -0.00017 0.00048 0.00005 0.00004 0.00013 0.00032 -0.00048 -0.00012 -0.00011 -0.00020 0.00007 -0.00013 -0.00006 0.00014 0.00001 -0.00002 -0.00004 0.00014 -0.00001 0.00000 0.00008 -0.00006 0.00000 0.00004 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00003 0.00002 -0.00017 -0.00011 -0.00017 0.00038 0.00038 0.00033 0.00019 -0.00029 0.00013 -0.00017 0.00012 0.00003 0.00018 -0.00017 -0.00005 -0.00028 0.00037 0.00023 0.00001 -0.00055 0.00027 -0.00005 -0.00019 -0.00004 0.00007 0.00003 0.00021 -0.00009 -0.00027 0.00004 0.00003 0.00013 0.00018 0.00004 -0.00010 0.00005 0.00002 -0.00007 0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00001 -0.00045 -0.00073 -0.00080 0.00002 -0.00026 -0.00033 -0.00108 -0.00099 -0.00110 -0.00151 -0.00142 -0.00153 -0.00034 -0.00013 -0.00021 0.00012 0.00032 0.00025 -0.00014 -0.00004 0.00060 -0.00138 -0.00128 -0.00064 -0.00206 -0.00283 -0.00170 -0.00247 -0.00171 -0.00248 0.00112 0.00083 0.00081 0.00105 0.00076 0.00074 0.00112 0.00083 0.00081 -0.00018 -0.00070 0.00058 0.00006 0.00042 0.00013 -0.00032 -0.00062 -0.00040 -0.00051 0.00013 0.00002 -0.00010 -0.00026 0.00019 0.00003 -0.00003 0.00037 0.00007 0.00047 0.00028 -0.00011 0.00044 0.00004 2.81833 2.79537 2.79986 2.77569 1.93679 1.93600 2.88997 2.98034 2.12698 2.68219 2.67743 2.08605 2.09043 2.08233 2.11700 2.08731 2.08773 2.11592 2.08279 2.66763 2.07108 2.67460 2.07330 2.67620 2.07162 2.67082 2.07153 2.07113 2.00059 1.95176 1.93140 1.99438 1.99793 1.95156 1.93219 1.95016 1.93095 1.90067 1.88909 1.85828 2.09875 2.10971 2.07254 2.01397 1.87176 1.90463 1.91045 1.88367 1.87495 1.94022 1.97994 1.89542 1.89119 1.87385 1.87942 1.91087 1.97042 1.92076 1.88698 1.88791 1.88482 2.10524 2.06523 2.11243 2.10822 2.08335 2.09148 2.09899 2.09180 2.09240 2.09523 2.09321 2.09474 2.08613 2.09879 2.09824 -2.97874 -0.85700 1.21024 1.08801 -3.07343 -1.00620 1.13664 -0.99985 -3.08876 -2.91972 1.22697 -0.86194 -3.04998 1.13016 -0.97710 0.97989 -1.12316 3.05277 1.06831 -3.08137 -1.05547 -1.21418 0.91932 2.94522 0.77411 -2.43941 -1.37652 1.69316 2.89319 -0.32032 -3.12103 1.04948 -0.98600 -0.98118 -3.09385 1.15384 1.05210 -1.06057 -3.09606 3.07664 -0.09047 0.00544 3.12153 -3.07369 0.08616 -0.00295 -3.12629 -0.00656 3.13510 -3.12195 0.01971 0.00156 -3.13611 3.12482 -0.01285 0.00506 3.14144 -3.13660 -0.00021 -0.00257 -3.13896 3.13510 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000022 0.007910 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360184e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 6 7 5 24 25 4 5 13 8 9 14 15 16 17 18 19 20 21 10 22 11 23 12 26 12 27 28 1.4914 1.4792 1.4815 1.4691 1.025 1.0245 1.5294 1.5771 1.1256 1.4194 1.4168 1.1039 1.1062 1.1019 1.1202 1.1046 1.1048 1.1197 1.1022 1.4117 1.0959 1.4154 1.0971 1.4162 1.0962 1.4133 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 24 1 1 1 4 4 5 3 3 8 2 2 2 3 3 14 1 1 1 16 16 17 1 1 1 19 19 20 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 7 24 25 25 4 5 13 5 13 13 8 9 9 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 12 26 26 12 27 27 11 28 28 114.6351 111.8334 110.6709 114.2475 114.4508 111.7974 110.6955 111.7523 110.628 108.9102 108.2302 106.47 120.2391 120.8873 118.751 115.4078 107.2231 109.1139 109.4601 107.9578 107.4113 111.1695 113.4535 108.6018 108.3532 107.3619 107.6709 109.4901 112.9122 110.0491 108.1139 108.1621 107.982 120.6191 118.3346 121.0305 120.7907 119.3707 119.8301 120.2629 119.8523 119.8848 120.0491 119.9294 120.0211 119.5263 120.2527 120.2202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 24 24 24 25 25 25 1 1 5 5 13 13 1 1 1 4 4 4 13 13 13 3 3 9 9 3 3 8 8 4 4 22 22 4 4 23 23 8 8 26 26 9 9 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:6,7,12,10,11,8,9,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28NNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s4;s8;s9;s10s11;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.841577 0.000000 1.508928 2.557174 0.000000 2.485047 2.973762 1.518730 0.000000 2.491746 1.482036 1.559754 2.505668 0.000000 1.495817 4.360516 2.473563 3.813879 2.978340 0.000000 1.495319 5.023242 2.478441 2.872800 3.834441 2.436393 0.000000 2.999435 3.645668 2.541153 1.403724 3.122227 4.440240 3.347445 0.000000 3.627449 3.526086 2.525834 1.402299 3.518626 4.836575 3.677805 2.424886 0.000000 4.327529 4.609675 3.822960 2.426644 4.385735 5.797609 4.402331 1.396299 2.797080 0.000000 4.785043 4.515943 3.814068 2.426489 4.676397 6.107685 4.659894 2.796099 1.398432 2.420025 0.000000 5.070879 4.981564 4.322943 2.804634 5.031798 6.515537 4.967343 2.423300 2.424104 1.399407 1.397685 0.000000 2.181633 2.830994 1.122138 2.166094 2.191032 2.701390 2.821879 3.452604 2.591483 4.592297 3.988280 4.807640 0.000000 2.751992 2.110324 2.201933 3.474630 1.113193 2.630286 4.175416 4.148112 4.432737 5.458517 5.678400 6.111049 2.517664 0.000000 2.686894 2.120631 2.200329 2.799100 1.113464 3.303883 4.055291 2.882442 4.020244 4.127687 4.988123 5.034455 3.114366 1.777116 0.000000 2.134691 3.943393 2.719333 4.143895 2.592837 1.102628 3.398234 4.703930 5.237323 6.099413 6.520392 6.887736 3.027611 1.935100 2.849384 0.000000 2.198853 4.650890 2.807470 4.184473 3.462385 1.099488 2.760622 5.066307 4.947353 6.376083 6.284128 6.900415 2.571195 3.018935 4.055032 1.786000 0.000000 2.122828 5.367218 3.421574 4.603457 3.930080 1.102351 2.663680 5.020688 5.678771 6.336845 6.870884 7.155981 3.731986 3.578301 4.040649 1.769012 1.784463 0.000000 2.125647 5.918547 3.427361 3.882700 4.612147 2.646103 1.101556 4.125641 4.749673 5.137567 5.651930 5.822514 3.808790 4.816058 4.684442 3.644783 3.057134 2.395020 0.000000 2.197116 5.298736 2.787883 3.232247 4.259569 2.782728 1.099133 4.023209 3.668074 4.987147 4.708010 5.282392 2.682831 4.518955 4.719971 3.804376 2.657525 3.122578 1.785509 0.000000 2.131934 5.152287 2.745183 2.516510 4.116991 3.395575 1.103105 2.707024 3.238213 3.530012 3.952969 4.079516 3.242166 4.702706 4.210483 4.237106 3.796395 3.641846 1.768974 1.783966 0.000000 2.783359 3.845870 2.739596 2.160083 3.042540 4.123715 3.353921 1.091518 3.411240 2.164750 3.887542 3.415206 3.815077 3.945075 2.468435 4.283154 4.940437 4.555648 3.914149 4.240242 2.872290 0.000000 3.908061 3.648841 2.730232 2.165949 3.744988 4.870588 3.936766 3.414465 1.087808 3.884839 2.154129 3.406102 2.323238 4.475791 4.487612 5.287462 4.741637 5.786261 5.031892 3.640345 3.734877 4.313729 0.000000 4.152234 1.017666 2.823197 2.685476 2.073083 4.953495 5.180219 3.153779 3.108885 3.884176 3.847372 4.186120 3.231263 2.966356 2.405006 4.662185 5.311048 5.917052 6.117637 5.507321 5.090022 3.512672 3.442434 0.000000 4.137069 1.015243 2.739441 3.219376 2.074912 4.543529 5.180645 4.180842 3.432780 5.091540 4.499028 5.227051 2.594171 2.470585 2.976681 4.223421 4.592357 5.619612 6.140053 5.243832 5.373760 4.545543 3.253681 1.632384 0.000000 5.011950 5.377765 4.695762 3.412591 5.112417 6.466340 5.087151 2.156348 3.885979 1.088900 3.407012 2.160021 5.560015 6.162675 4.648929 6.725587 7.153641 6.888610 5.665996 5.790934 4.177339 2.491926 4.973732 4.630089 5.972244 0.000000 5.703454 5.233571 4.681967 3.411688 5.551148 6.954834 5.479424 3.884715 2.157378 3.407186 1.088617 2.158497 4.656225 6.505745 5.963486 7.394186 7.006280 7.745401 6.478439 5.358075 4.803803 4.976146 2.476400 4.574491 5.054324 4.306951 0.000000 6.126226 5.936090 5.410815 3.892564 6.077319 7.583890 5.940348 3.408728 3.410155 2.160380 2.159539 1.087932 5.873282 7.167753 6.030389 7.963447 7.970823 8.190951 6.741653 6.238638 4.988456 4.313989 4.303413 5.074302 6.174684 2.488068 2.487700 0.000000 1.3909966 0.6726420 0.5530528 -9.90620 -9.90407 -9.90334 -9.90292 -9.90215 -9.90070 -9.89869 -0.83614 -0.79635 -0.78125 -0.69801 -0.67929 -0.64347 -0.62850 -0.56975 -0.55350 -0.54512 -0.50476 -0.46517 -0.43855 -0.42781 -0.41236 -0.40963 -0.39584 -0.39095 -0.37566 -0.36205 -0.35670 -0.34510 -0.33881 -0.33206 -0.31921 -0.31045 -0.30691 -0.29541 -0.28354 -0.23004 -0.22199 -0.17644 -0.16594 -0.03853 -0.03588 0.06813 0.08255 0.09203 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-0.02979 0.04193 -0.01262 -0.04528 0.04475 0.11226 -0.07077 0.01683 -0.01986 0.04310 0.00087 0.04969 -0.01460 0.02555 0.03818 0.02601 -0.00745 -0.02179 0.02249 -0.04258 -0.04335 0.14972 -0.00439 -0.05816 -0.02512 0.08299 -0.04791 0.01950 -0.07818 -0.05288 0.00023 0.05114 -0.02893 -0.13897 -0.08699 0.10542 0.07110 0.00906 0.08323 0.01572 0.09675 0.00087 -0.13640 -0.14299 0.20580 -0.79063 0.34575 -0.19179 0.13764 -0.08679 0.02777 -0.94857 -0.02297 -0.16547 0.37982 -0.15977 0.13698 0.65309 0.10503 0.02090 0.00970 0.00611 0.00544 0.00508 -0.00394 0.00423 0.00254 -0.00207 0.01221 0.00009 0.00016 -0.00005 -0.00014 0.00116 0.00021 -0.00074 0.00029 0.00258 0.00257 0.00069 -0.00023 -0.00022 -0.00035 -0.00465 -0.00243 -0.00691 0.00250 0.00012 0.00716 0.00743 0.00299 0.00546 0.00563 0.01293 -0.06275 0.04978 -0.03109 -0.04690 0.01166 -0.02087 0.05368 -0.00844 -0.03849 -0.08223 -0.03367 0.12252 0.01036 0.05623 0.00748 -0.08232 -0.04492 0.08068 0.00004 -0.00270 -0.00865 -0.01005 -0.00265 0.00503 -0.16453 -0.11541 0.27883 -0.52616 -0.37200 -0.11874 -0.17553 0.02123 -0.65980 -0.14447 -0.10006 -0.25223 0.04906 -0.12472 -0.26968 -0.06306 0.41927 -0.33201 0.10231 0.00663 -0.01311 -0.16835 1.00819 -0.53343 -0.28139 -0.00920 -0.21062 -0.07563 0.33780 -0.36774 -0.61253 -0.80838 -0.25333 -0.07575 0.03407 1.05633 -0.34934 -1.26142 2.01136 0.81839 -1.17757 0.34764 -0.35914 0.31351 0.11269 0.51205 -0.36714 0.06005 0.55298 0.04352 0.24985 0.37154 0.40381 0.25088 0.78042 3.63816 -0.98040 -0.62375 0.84704 0.37112 -0.47918 0.30493 -0.37004 -0.14270 -0.06165 0.02807 0.23915 0.40307 -0.05492 0.00107 -1.14951 -0.48788 0.24187 -0.54447 0.02378 0.31608 0.45391 0.49708 -0.67832 1.80480 -1.00742 0.56312 -0.01419 0.27622 0.04972 3.55797 -0.01214 0.61747 -1.11019 0.64135 -0.20705 -2.09079 -0.39489 -0.10519 -0.09399 -0.05718 -0.05602 -0.03746 0.04801 -0.01228 -0.06096 0.04138 -0.03182 0.00669 0.00261 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15956 0.83072 0.84121 0.79011 0.88994 0.90047 1.17190 0.06649 0.09259 0.37602 1.15940 0.83100 0.84726 0.75846 0.98470 1.02452 1.05098 0.21297 0.34423 0.29884 1.17441 0.81393 0.73026 0.63293 0.85940 0.81770 0.90680 0.03344 0.03010 0.18151 1.17437 0.81390 0.75452 0.40380 0.90929 0.79207 0.89626 -0.16744 0.16329 -0.21682 1.17436 0.81419 0.72940 0.64175 0.89957 0.80865 0.90771 0.19984 0.12901 0.18928 1.17428 0.81428 0.73430 0.69195 0.79511 0.94895 0.93794 0.09608 0.23054 0.21406 1.17428 0.81430 0.73339 0.69684 0.94208 0.85044 0.89006 0.21705 0.14182 0.18117 1.17434 0.81399 0.75125 0.53731 0.93564 0.79162 0.90629 0.07040 0.21536 0.18731 1.17436 0.81401 0.75217 0.53706 0.92811 0.79647 0.90580 0.10973 0.25289 0.21096 1.17438 0.81410 0.75470 0.52096 0.92726 0.78806 0.90719 -0.00587 0.22889 0.13173 1.17439 0.81411 0.75535 0.51145 0.92986 0.78718 0.90490 0.04945 0.20417 0.09687 1.17439 0.81414 0.75496 0.52591 0.94320 0.78854 0.88999 0.13949 0.19969 0.01835 0.51296 0.30206 0.51581 0.26826 0.51059 0.25985 0.51591 0.25191 0.51571 0.28799 0.51378 0.25860 0.51477 0.26624 0.51611 0.28611 0.51256 0.23123 0.51522 0.21480 0.52070 0.23534 0.50825 0.21468 0.51241 0.23876 0.51944 0.25017 0.51981 0.25137 0.51951 0.24848 -0.4444 1.0573 1.9262 2.2418 -66.9804 -80.2753 -72.0527 3.1487 3.5461 -6.5080 6.1224 -7.1725 1.0501 3.1487 3.5461 -6.5080 -33.8125 27.1723 -4.4338 -14.9091 7.8619 2.3365 -16.4057 2.9244 17.3574 0.5214 -1739.5160 -862.5598 -384.0069 -30.0108 -13.2633 32.0602 -113.0069 -4.7837 -72.6625 -460.9759 -372.4076 -215.5558 -37.8451 29.3245 -7.3515 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 0 148.12040000000002 AuxInfo=1/0/N:6,7,12,10,11,8,9,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28NNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s4;s8;s9;s10s11;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.869540 0.000000 1.491374 2.575569 0.000000 2.485047 3.004842 1.529410 0.000000 2.540611 1.469082 1.577089 2.527786 0.000000 1.479180 4.339922 2.500253 3.829516 2.936230 0.000000 1.481452 5.035093 2.462172 2.963486 3.867316 2.435109 0.000000 2.947615 3.847117 2.557390 1.419386 3.257151 4.324287 3.393443 0.000000 3.709143 3.365912 2.563392 1.416762 3.437550 4.991396 3.902823 2.440574 0.000000 4.318752 4.776811 3.858138 2.459366 4.489813 5.723430 4.535326 1.411652 2.819987 0.000000 4.875614 4.400018 3.866422 2.462399 4.625611 6.247766 4.933519 2.824164 1.415356 2.444559 0.000000 5.125238 5.013903 4.376004 2.848315 5.060476 6.558856 5.201946 2.452227 2.450306 1.416197 1.413314 0.000000 2.161949 2.808285 1.125616 2.164073 2.181926 2.862310 2.719918 3.454044 2.637760 4.618565 4.048194 4.860490 0.000000 2.793149 2.082574 2.205845 3.484444 1.103886 2.601641 4.149396 4.248477 4.365528 5.541227 5.634801 6.134024 2.505657 0.000000 2.742963 2.108603 2.187855 2.791423 1.106219 3.166737 4.146691 3.009667 3.905477 4.209162 4.893474 5.021289 3.089910 1.781315 0.000000 2.139980 4.038836 2.822831 4.151238 2.640208 1.101945 3.393428 4.531994 5.369624 5.934624 6.601183 6.843168 3.341901 2.123109 2.661262 0.000000 2.182147 4.464435 2.805587 4.259154 3.249148 1.120193 2.830788 5.032674 5.199399 6.413783 6.550027 7.072824 2.717108 2.699350 3.783781 1.801797 0.000000 2.109594 5.406880 3.433065 4.591954 3.973036 1.104562 2.582278 4.878679 5.797253 6.227906 6.976260 7.164074 3.817319 3.659270 4.040337 1.777853 1.796124 0.000000 2.123059 5.944316 3.413989 3.921686 4.661182 2.649728 1.104782 4.074223 4.938142 5.164098 5.875410 5.976427 3.752665 4.833773 4.779777 3.603617 3.167243 2.311985 0.000000 2.177123 5.269945 2.805962 3.454960 4.237145 2.774058 1.119653 4.202059 4.093336 5.294083 5.213179 5.733502 2.590940 4.378687 4.757389 3.824600 2.711784 2.992018 1.800926 0.000000 2.128172 5.174341 2.685441 2.564187 4.179457 3.393128 1.102200 2.816827 3.353700 3.729240 4.155221 4.317191 3.020013 4.705821 4.388919 4.232025 3.842111 3.590799 1.787320 1.797341 0.000000 2.646214 4.162475 2.735017 2.166187 3.267914 3.865255 3.263780 1.095947 3.426213 2.188356 3.919853 3.451521 3.789500 4.117756 2.752984 3.971608 4.753527 4.272729 3.706316 4.245845 2.907741 0.000000 4.016467 3.354495 2.764745 2.176150 3.596215 5.113761 4.169293 3.434945 1.097133 3.917019 2.179859 3.442874 2.379780 4.346640 4.320382 5.538222 5.082413 5.988045 5.263498 4.072390 3.799008 4.329547 0.000000 4.224035 1.024969 2.865057 2.736387 2.108443 4.965758 5.264339 3.435553 2.878592 4.114751 3.663289 4.215092 3.199577 2.977714 2.465101 4.741964 5.198143 5.985672 6.206264 5.577690 5.187869 3.937791 3.052092 0.000000 4.275872 1.024545 2.927805 3.480960 2.110423 4.636401 5.307379 4.556070 3.559300 5.464899 4.667428 5.515786 2.748601 2.391537 2.993590 4.445397 4.510702 5.737495 6.273321 5.327397 5.500442 4.961899 3.220000 1.697095 0.000000 4.981217 5.619341 4.731816 3.449999 5.261174 6.328916 5.186167 2.176031 3.916221 1.096243 3.438500 2.180469 5.584898 6.285279 4.791011 6.477218 7.132029 6.711037 5.638929 6.054715 4.381871 2.522375 5.013233 4.959075 6.390907 0.000000 5.821440 5.041677 4.741692 3.452380 5.464768 7.154005 5.793959 3.920340 2.180150 3.439830 1.096192 2.179299 4.730456 6.429597 5.832325 7.535115 7.346080 7.909924 6.762028 5.925578 5.014891 5.015968 2.508058 4.283178 5.144189 4.346866 0.000000 6.189897 5.973229 5.471849 3.944291 6.110366 7.631823 6.196745 3.445699 3.444824 2.184205 2.181259 1.095980 5.935980 7.194869 6.020804 7.908177 8.161516 8.201759 6.916942 6.725651 5.252181 4.360091 4.349551 5.105289 6.466101 2.514582 2.513395 0.000000 1.3764729 0.6599695 0.5360297 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5240 LenP2D= 18139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.216659877295 -499.294631485005 -0.077971607710 -499.438559146149 -0.143927661144 -499.439893484762 -0.001334338613 -499.442921638348 -0.003028153586 -499.443084145923 -0.000162507575 -499.443100375265 -0.000016229342 -499.443044953537 0.000055421728 -499.443044987324 -0.000000033787 -499.443045140271 -0.000000152947 -499.443045198827 -0.000000058556 -499.443045204212 -0.000000005385 -499.443045204392 -0.000000000181 -499.443045204397 -0.000000000005 -499.443045204414 -0.000000000017 -499.443045204 15 4.971368472078e+02 -2.585988828440e+03 8.765827127344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74821239e-01 4.15957574e-01 7.57831384e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003568484 -0.001117217 0.016747552 0.004822957 0.006372274 -0.004570788 0.004529714 0.008346241 -0.012147587 0.012591982 -0.002513663 0.007541426 0.007577511 -0.007939175 -0.004920256 -0.003026640 0.003604308 -0.017998267 -0.003594629 0.003885489 -0.015886159 0.005534764 0.001585128 -0.007494832 0.000168317 -0.002107647 0.002406695 -0.003067752 0.004209659 -0.008554911 -0.007253046 -0.003290302 0.007989633 -0.010657532 0.001159202 -0.000568605 -0.000417904 0.000287885 -0.000054519 -0.006347368 -0.001395149 0.000101346 -0.001006302 -0.000429564 0.006064020 0.001270957 0.001275850 0.001040039 -0.000532598 -0.002721877 0.010989451 0.000340749 0.001932107 0.000700367 0.002789819 0.001190882 -0.000094320 0.002140083 -0.004160751 0.010016417 0.000394339 -0.000676510 0.001292472 0.002363103 0.001081289 -0.001357406 0.003578044 -0.002059667 0.004514716 -0.010092059 0.000371675 -0.006638162 0.005146287 -0.008231515 0.011511627 -0.001946411 0.002059149 -0.003966187 -0.003443888 -0.001394556 0.003651479 -0.005430983 0.000676456 -0.000315241 0.017998267 0.005879107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.449076675746 -499.449111216003 -0.000034540257 -499.449110614032 0.000000601971 -499.449111614894 -0.000001000862 -499.449111632302 -0.000000017408 -499.449111641955 -0.000000009653 -499.449111642147 -0.000000000192 -499.449111642172 -0.000000000025 -499.449111642172 0.000000000000 -499.449111642 9 4.967842189262e+02 -2.574783702410e+03 8.712693759120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -13.989300 -13.966343 -9.926207 -9.916327 -9.908897 -9.908192 -9.904890 -9.903608 -9.903549 -9.903028 -9.902627 -9.897069 -0.837209 -0.792511 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1.039676 1.042651 1.058163 1.071265 1.111928 1.115406 1.131867 1.143928 1.148422 1.172422 1.179358 1.224388 1.259323 1.287059 1.341869 1.347903 1.467395 1.508640 1.585107 22.328155 22.518716 22.554462 22.563858 22.600995 22.609702 22.656973 22.678209 22.696686 22.784170 31.483057 31.548561 22.049903 22.049563 15.958337 15.958870 15.957526 15.954811 15.955950 15.956131 15.957378 15.955955 15.954925 15.954443 1.701152 1.782332 1.523028 1.595383 1.603386 1.490720 1.507448 1.513389 1.438929 1.485238 1.399843 1.015868 1.181348 1.174683 1.303285 1.199141 1.276173 1.184641 1.184079 1.376158 1.245507 1.093892 1.224039 1.170549 1.182707 1.236339 1.152005 1.365108 1.436168 1.130712 1.213993 1.689076 1.651999 1.396056 1.402644 1.263636 1.247854 1.416724 1.240885 1.175715 1.332454 1.197897 1.144367 1.176700 1.034384 1.217084 1.413901 1.310453 1.157656 1.190297 1.288892 1.355815 1.409744 1.287680 1.193600 1.461935 1.215382 1.460453 1.177798 1.583983 1.388919 1.492758 1.385245 1.208290 1.557393 1.330985 1.314304 1.372302 1.640171 1.651337 1.890847 1.714102 1.899520 1.683986 2.330404 1.754577 1.915601 2.203346 1.779824 1.919647 2.025444 1.958099 2.034467 2.292534 1.879590 1.861782 2.087539 1.913129 2.025025 2.318533 2.255292 2.634112 2.510684 2.155312 2.056238 2.120093 2.655882 2.161147 2.522075 2.606966 2.801437 2.725682 2.935802 2.936904 2.929791 2.867091 2.903182 3.023985 2.853899 2.805274 2.666909 2.908993 3.026902 2.721771 2.769913 2.653783 2.606568 2.732971 2.681656 2.557160 2.783218 2.869063 2.719736 2.901711 2.917602 3.328312 2.999681 3.764136 57.407757 57.402655 57.399661 57.403751 57.396862 57.396521 57.398272 57.390210 57.398781 57.382780 80.072907 80.071293 4.967842189262D+02 PT1132.500S 2018-01-15T16:14:05.000+01:00 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.119013 -0.512368 -0.180476 0.476768 -0.493749 -0.637482 -0.641418 -0.383513 -0.481555 -0.241403 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0.62553 0.63596 0.65502 0.66987 0.67906 0.72189 0.75487 0.77159 0.85017 0.85739 0.89703 0.90555 0.90937 0.93601 0.94522 0.96901 0.98920 1.00817 1.03968 1.04265 1.05816 1.07127 1.11193 1.11541 1.13187 1.14393 1.14842 1.17242 1.17936 1.22439 1.25932 1.28706 1.34187 1.34790 1.46739 1.50864 1.58511 22.32815 22.51872 22.55446 22.56386 22.60099 22.60970 22.65697 22.67821 22.69669 22.78417 31.48306 31.54856 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 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 -13.98930 -13.96634 -9.92621 -9.91633 -9.90890 -9.90819 -9.90489 -9.90361 -9.90355 -9.90303 -9.90263 -9.89707 -0.83721 -0.79251 -0.77030 -0.69216 -0.67021 -0.64048 -0.62891 -0.57104 -0.54743 -0.53887 -0.49957 -0.45952 -0.44250 -0.42967 -0.41182 -0.40732 -0.39124 -0.38746 -0.36841 -0.36418 -0.35661 -0.34259 -0.33635 -0.32959 -0.32130 -0.30950 -0.30628 -0.29246 -0.28490 -0.22363 -0.21723 -0.17131 -0.16138 -0.03664 -0.03498 0.06901 0.08382 0.08937 0.09650 0.10753 0.11211 0.12101 0.13004 0.13682 0.13964 0.14107 0.15073 0.15747 0.16624 0.17002 0.17590 0.18034 0.19439 0.19631 0.20182 0.21643 0.22318 0.23237 0.24127 0.25490 0.26437 0.27033 0.27932 0.28946 0.30293 0.31148 0.31713 0.33860 0.34639 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2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15941 0.83090 0.82923 0.76233 0.92110 0.91919 1.16433 0.08568 0.09917 0.35488 1.15929 0.83120 0.83402 0.73984 0.98048 1.01815 1.08411 0.21242 0.33522 0.35043 1.17441 0.81395 0.72915 0.62908 0.85312 0.81963 0.90549 0.04933 0.00024 0.17232 1.17442 0.81393 0.75490 0.41684 0.90326 0.80341 0.87134 -0.16178 0.12750 -0.15649 1.17435 0.81421 0.72982 0.63987 0.90004 0.80536 0.91399 0.18267 0.11450 0.20341 1.17429 0.81433 0.73335 0.69623 0.79358 0.94750 0.93608 0.09079 0.22640 0.22279 1.17429 0.81431 0.73339 0.69674 0.95059 0.85370 0.87125 0.22386 0.14379 0.16834 1.17438 0.81401 0.75162 0.55127 0.93134 0.80378 0.87781 0.06901 0.21528 0.18494 1.17440 0.81404 0.75082 0.55384 0.91886 0.80652 0.88584 0.09194 0.25987 0.22203 1.17442 0.81413 0.75445 0.53031 0.91876 0.80177 0.88284 -0.01304 0.21765 0.15240 1.17442 0.81415 0.75490 0.52230 0.92210 0.80104 0.87982 0.05849 0.19388 0.10577 1.17442 0.81417 0.75467 0.53727 0.93621 0.79846 0.86724 0.13397 0.17779 0.05053 0.51171 0.31391 0.51840 0.25471 0.51405 0.25888 0.51609 0.24208 0.50899 0.30327 0.51300 0.26917 0.51368 0.26891 0.50892 0.30368 0.51267 0.23368 0.51182 0.21823 0.51664 0.24304 0.50028 0.21166 0.50373 0.23681 0.51623 0.25994 0.51630 0.25994 0.51599 0.25746 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.126217 -0.545153 -0.146717 0.452672 -0.478233 -0.635326 -0.630265 -0.373448 -0.478154 -0.233697 -0.226871 -0.244736 0.174382 0.226894 0.227071 0.241835 0.187744 0.217831 0.217415 0.187401 0.253652 0.269953 0.240325 0.288055 0.259459 0.223824 0.223757 0.226547 0.00000 5.53349840e-02 2.28226412e-01 6.23020468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1406 0.5801 1.5836 1.6923 -66.4375 -77.5597 -72.6547 2.8618 2.5751 -6.7369 5.7798 -5.3424 -0.4374 2.8618 2.5751 -6.7369 -30.0460 16.7328 -6.4400 -9.9421 4.2402 -1.2845 -11.7117 0.4216 15.6862 1.9504 -1795.6018 -878.8186 -361.2769 -37.9848 -27.1619 5.2483 -83.5477 -18.5684 -43.4629 -466.4169 -377.0679 -206.0207 -35.3215 20.9458 -16.6358 0 -499.4491116 5.572E-9 4.215E-5 4.2971117,-3.9719326,-0.3251791,2.1276724,1.9145073,-5.0087202 C01 [X(C10H16N2)] 0.055335 0.2282264 0.6230205 @ -0.000006826 -0.000035008 -0.000109815 -0.000036791 0.000134514 0.000068847 -0.000096462 -0.000033446 0.000039741 0.000084894 0.000044908 -0.000015595 0.000030051 -0.000164291 -0.000036131 0.000085479 0.000014649 -0.000032204 -0.000081449 0.000119813 0.000050726 -0.000014023 -0.000060229 0.000013918 -0.000069509 0.000000762 0.000005244 -0.000007783 -0.000013626 0.000009421 0.000029970 -0.000010979 0.000012698 0.000017962 0.000024318 0.000001339 0.000009014 0.000007132 -0.000021239 0.000000037 0.000017323 0.000012110 -0.000023197 0.000040780 0.000017573 -0.000010745 0.000008487 0.000007613 0.000001425 -0.000015276 0.000036410 -0.000017423 -0.000005773 -0.000004858 0.000004288 -0.000016504 0.000002392 0.000023073 -0.000018868 0.000021130 0.000015531 -0.000015418 -0.000007332 -0.000001299 0.000014130 0.000002296 0.000013214 -0.000022983 -0.000013159 0.000065257 -0.000011811 0.000000374 -0.000008173 0.000011526 -0.000060894 0.000000807 0.000004875 0.000007531 -0.000004554 -0.000006903 -0.000004578 -0.000002768 -0.000012102 -0.000003557 148.12040000000002 AuxInfo=1/0/N:6,7,12,10,11,8,9,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28NNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s4;s8;s9;s10s11;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000241652 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:6,7,12,10,11,8,9,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28NNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s4;s8;s9;s10s11;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17897.inp" -scrdir="/scratch/" chk=000241652-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241652 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000215 0.000061 0.038369 0.012839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.800818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.2810323012 152 352 152 45 45 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 28 28 28 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 0 148.12040000000002 AuxInfo=1/0/N:6,7,12,10,11,8,9,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28NNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s4;s8;s9;s10s11;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.869540 0.000000 1.491374 2.575569 0.000000 2.485046 3.004842 1.529409 0.000000 2.540611 1.469081 1.577088 2.527785 0.000000 1.479180 4.339921 2.500253 3.829516 2.936230 0.000000 1.481453 5.035094 2.462173 2.963486 3.867316 2.435108 0.000000 2.947616 3.847116 2.557390 1.419386 3.257151 4.324287 3.393443 0.000000 3.709142 3.365911 2.563392 1.416762 3.437549 4.991395 3.902823 2.440574 0.000000 4.318752 4.776811 3.858138 2.459366 4.489812 5.723429 4.535326 1.411652 2.819987 0.000000 4.875613 4.400018 3.866422 2.462399 4.625610 6.247766 4.933520 2.824163 1.415356 2.444558 0.000000 5.125237 5.013903 4.376004 2.848315 5.060476 6.558856 5.201946 2.452227 2.450306 1.416197 1.413313 0.000000 2.161948 2.808285 1.125616 2.164073 2.181926 2.862309 2.719918 3.454044 2.637760 4.618565 4.048194 4.860490 0.000000 2.793148 2.082574 2.205845 3.484444 1.103886 2.601641 4.149396 4.248477 4.365528 5.541228 5.634801 6.134024 2.505657 0.000000 2.742962 2.108604 2.187855 2.791423 1.106219 3.166736 4.146691 3.009666 3.905477 4.209162 4.893474 5.021290 3.089910 1.781316 0.000000 2.139981 4.038836 2.822832 4.151239 2.640208 1.101945 3.393428 4.531994 5.369624 5.934625 6.601183 6.843168 3.341901 2.123109 2.661262 0.000000 2.182146 4.464435 2.805587 4.259153 3.249148 1.120192 2.830788 5.032674 5.199398 6.413782 6.550027 7.072824 2.717108 2.699350 3.783780 1.801796 0.000000 2.109595 5.406881 3.433065 4.591954 3.973037 1.104562 2.582279 4.878680 5.797253 6.227906 6.976261 7.164074 3.817319 3.659270 4.040337 1.777853 1.796124 0.000000 2.123059 5.944315 3.413989 3.921686 4.661182 2.649728 1.104781 4.074223 4.938141 5.164098 5.875410 5.976427 3.752664 4.833773 4.779776 3.603617 3.167243 2.311985 0.000000 2.177123 5.269945 2.805963 3.454961 4.237145 2.774058 1.119654 4.202059 4.093336 5.294083 5.213179 5.733502 2.590939 4.378687 4.757389 3.824600 2.711784 2.992018 1.800925 0.000000 2.128172 5.174342 2.685442 2.564188 4.179457 3.393128 1.102200 2.816828 3.353700 3.729240 4.155221 4.317191 3.020013 4.705821 4.388919 4.232025 3.842111 3.590800 1.787320 1.797341 0.000000 2.646214 4.162474 2.735017 2.166187 3.267914 3.865255 3.263781 1.095947 3.426213 2.188355 3.919852 3.451520 3.789500 4.117756 2.752984 3.971609 4.753527 4.272730 3.706316 4.245846 2.907742 0.000000 4.016466 3.354495 2.764744 2.176150 3.596214 5.113760 4.169293 3.434944 1.097133 3.917018 2.179859 3.442873 2.379780 4.346639 4.320382 5.538222 5.082413 5.988045 5.263497 4.072389 3.799008 4.329546 0.000000 4.224035 1.024968 2.865057 2.736387 2.108443 4.965758 5.264340 3.435553 2.878592 4.114752 3.663289 4.215093 3.199577 2.977714 2.465101 4.741964 5.198143 5.985672 6.206264 5.577690 5.187870 3.937791 3.052092 0.000000 4.275872 1.024545 2.927805 3.480959 2.110423 4.636401 5.307380 4.556070 3.559300 5.464899 4.667427 5.515786 2.748601 2.391538 2.993591 4.445398 4.510702 5.737495 6.273321 5.327397 5.500443 4.961899 3.220000 1.697095 0.000000 4.981217 5.619340 4.731816 3.449999 5.261174 6.328916 5.186167 2.176031 3.916220 1.096243 3.438500 2.180469 5.584898 6.285279 4.791011 6.477218 7.132028 6.711038 5.638929 6.054715 4.381872 2.522374 5.013232 4.959075 6.390907 0.000000 5.821439 5.041676 4.741692 3.452380 5.464768 7.154005 5.793959 3.920339 2.180150 3.439829 1.096192 2.179298 4.730456 6.429597 5.832325 7.535115 7.346080 7.909924 6.762027 5.925578 5.014891 5.015967 2.508058 4.283178 5.144188 4.346865 0.000000 6.189897 5.973229 5.471848 3.944291 6.110366 7.631822 6.196745 3.445699 3.444825 2.184205 2.181260 1.095980 5.935981 7.194870 6.020804 7.908177 8.161516 8.201760 6.916942 6.725652 5.252181 4.360090 4.349551 5.105290 6.466101 2.514582 2.513395 0.000000 C10H16N2 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 0 148.12040000000002 AuxInfo=1/0/N:6,7,12,10,11,8,9,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:28NNCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s1;s4;s4;s8;s9;s10s11;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3764730 0.6599696 0.5360297 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= 5460 NPrTT= 27328 LenC2= 5240 LenP2D= 18139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.229937904155 -499.303021670974 -0.073083766819 -499.443706670456 -0.140684999482 -499.445360188464 -0.001653518009 -499.448734962025 -0.003374773561 -499.449004385305 -0.000269423280 -499.449018523754 -0.000014138449 -499.449075903773 -0.000057380019 -499.449075772859 0.000000130914 -499.449076147975 -0.000000375115 -499.449076198283 -0.000000050308 -499.449076205577 -0.000000007293 -499.449076205825 -0.000000000249 -499.449076205840 -0.000000000015 -499.449076205843 -0.000000000003 -499.449076206 15 4.967843856805e+02 -2.574784007102e+03 8.712695129148e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.21D+02 7.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 4.52D+01 1.40D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.63D-01 4.81D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.50D-05 5.84D-04. 39 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 4.83D-09 5.20D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 4.82D-13 6.85D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.59D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.931 -3.633 99.211 1.551 13.779 104.638 250.728 -9.864 156.439 5.201 44.542 206.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1209.500S 2018-01-15T16:19:15.000+01:00 -13.98930 -13.96634 -9.92620 -9.91632 -9.90890 -9.90819 -9.90489 -9.90361 -9.90355 -9.90303 -9.90263 -9.89707 -0.83721 -0.79251 -0.77029 -0.69216 -0.67022 -0.64047 -0.62891 -0.57104 -0.54743 -0.53887 -0.49957 -0.45952 -0.44250 -0.42966 -0.41182 -0.40732 -0.39124 -0.38746 -0.36842 -0.36418 -0.35661 -0.34258 -0.33635 -0.32959 -0.32130 -0.30950 -0.30628 -0.29246 -0.28490 -0.22363 -0.21723 -0.17131 -0.16138 -0.03664 -0.03497 0.06901 0.08383 0.08937 0.09651 0.10754 0.11211 0.12101 0.13005 0.13683 0.13963 0.14108 0.15073 0.15747 0.16624 0.17001 0.17591 0.18034 0.19440 0.19631 0.20184 0.21643 0.22319 0.23238 0.24127 0.25491 0.26439 0.27034 0.27933 0.28945 0.30293 0.31150 0.31713 0.33860 0.34641 0.35186 0.35856 0.36496 0.36995 0.37349 0.38421 0.39315 0.39955 0.41810 0.42257 0.44162 0.44998 0.45287 0.47558 0.48732 0.49058 0.50396 0.52172 0.56911 0.57965 0.59058 0.61517 0.62550 0.63597 0.65503 0.66981 0.67904 0.72189 0.75486 0.77159 0.85018 0.85738 0.89702 0.90554 0.90936 0.93600 0.94522 0.96901 0.98922 1.00817 1.03968 1.04266 1.05817 1.07125 1.11193 1.11541 1.13187 1.14392 1.14843 1.17242 1.17937 1.22439 1.25934 1.28706 1.34188 1.34791 1.46741 1.50864 1.58513 22.32816 22.51872 22.55446 22.56386 22.60100 22.60971 22.65698 22.67821 22.69669 22.78417 31.48306 31.54856 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.126153 -0.545146 -0.146549 0.452722 -0.478369 -0.635364 -0.630308 -0.373391 -0.478220 -0.233709 -0.226908 -0.244746 0.174342 0.226891 0.227098 0.241827 0.187747 0.217852 0.217427 0.187408 0.253653 0.269918 0.240340 0.288044 0.259447 0.223834 0.223768 0.226545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.126153 0.002345 0.027793 0.452722 -0.024380 0.012062 0.028180 -0.103473 -0.237880 -0.009875 -0.003140 -0.018201 0.00000 -9.13873971e-02 -2.72040181e-01 6.00869052e-01 1.50930840e+02 -3.63264690e+00 9.92111344e+01 1.55114557e+00 1.37788994e+01 1.04637586e+02 -13.1907 -11.9526 -9.7566 -0.0006 -0.0006 0.0002 41.0309 74.8662 81.6978 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4779 74.8192 81.6706 114.3531 169.5564 183.1602 228.4595 239.7863 271.2038 301.4081 318.5208 352.0314 379.0311 406.7464 423.4599 491.1300 546.8126 597.9345 611.8349 620.4079 707.5500 748.8871 772.9369 849.4407 860.3953 910.1123 927.2655 982.0733 982.8955 989.6750 998.7662 1021.5606 1027.5116 1035.0530 1074.3741 1088.5811 1104.2197 1118.5389 1135.4032 1169.4464 1178.4519 1197.8471 1211.7189 1249.0009 1287.2126 1296.6365 1321.9226 1331.1685 1358.0695 1385.2625 1417.5592 1437.0557 1445.0016 1456.6449 1466.7534 1472.0316 1478.4922 1481.6187 1489.6013 1590.8183 1610.0784 1647.0860 2795.6342 2850.0856 2865.5651 2999.3970 3029.0776 3033.6097 3067.6662 3090.0304 3094.0130 3113.2531 3122.5107 3134.9798 3145.7996 3160.6559 3456.7505 3582.2995 3.5844 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