Gaussian 09 GINC-KIMIK2032 CBGUSER 000298745 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:19,8,9,17,18,12,13,14,15,7,6,16,11,10,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s1;s2;s8s11;s9s11;s10;s10;s5;s14s16;s15s16;s2;s7;s7;s8;s9;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14671.inp" -scrdir="/scratch/" chk=000298745.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 000298745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 19 19 7 10 11 19 5 5 16 7 8 9 20 21 12 22 13 23 14 15 12 13 24 25 17 26 18 27 17 18 28 29 30 31 32 1.4757 1.3573 1.3728 1.4493 1.2229 1.2221 1.4643 1.4953 1.4097 1.4013 1.1043 1.1041 1.3873 1.0912 1.3971 1.0913 1.4079 1.4189 1.4132 1.4012 1.0882 1.0847 1.3911 1.0854 1.3816 1.0898 1.4057 1.4141 1.097 1.0968 1.0985 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 11 3 3 4 7 7 8 1 1 1 6 6 20 6 6 12 6 6 13 1 1 14 2 2 12 8 8 11 9 9 11 10 10 17 10 10 18 5 5 17 14 14 16 15 15 16 2 2 2 30 30 31 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 19 4 16 16 8 9 9 6 20 21 20 21 21 12 22 22 13 23 23 14 15 15 12 13 13 11 24 24 11 25 25 17 26 26 18 27 27 17 18 18 16 28 28 16 29 29 30 31 32 31 32 32 118.8767 118.0814 124.3159 117.7667 117.9174 120.0548 120.1807 119.7577 103.2895 107.9663 108.0409 113.2398 113.41 110.3922 120.5331 119.8226 119.6442 120.8081 119.9112 119.2802 125.5522 112.8374 121.6103 112.5934 125.67 121.7366 118.7083 121.885 119.4054 118.4447 119.9539 121.6003 118.734 121.5308 119.7352 119.041 119.0798 121.8792 119.6545 119.4657 120.8798 120.0238 120.6143 119.362 119.711 121.0892 119.1998 101.6624 110.3406 110.3307 110.9883 110.9573 112.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 19 19 11 11 11 3 3 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 22 22 6 6 23 23 1 1 15 15 1 1 14 14 2 2 13 13 2 2 12 12 10 10 26 26 10 10 27 27 5 5 18 18 5 5 17 17 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 10 10 11 11 19 19 19 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 6 20 21 14 15 12 13 30 31 32 17 18 17 18 1 20 21 1 20 21 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 17 26 17 26 18 27 18 27 8 24 8 24 9 25 9 25 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 -179.8291 59.9847 -59.4127 -0.2111 179.8623 -179.2551 0.822 179.7058 -62.4824 61.9339 0.005 -179.9844 -179.974 0.0366 95.0529 -148.4367 -21.628 -83.9955 32.5149 159.3237 179.6803 -0.4734 -1.2673 178.5791 -179.7577 0.4825 1.1911 -178.5687 0.6502 -179.7581 -179.1964 0.3953 -0.5002 179.8711 179.2611 -0.3677 -179.8885 0.1383 0.0321 -179.9412 179.8999 -0.1661 -0.03 179.904 -179.8793 0.5187 0.0471 -179.555 179.7922 -0.5854 -0.1241 179.4983 0.0115 -179.9986 179.9853 -0.0248 -0.0157 179.9835 -179.9478 0.0514 179.9535 -0.0365 -0.0573 179.9527 -179.9514 0.0494 0.0593 -179.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 7967 LenP2D= 25912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.36D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00751 0.00841 0.00975 0.01535 0.01635 0.01847 0.01922 0.01980 0.01990 0.02017 0.02046 0.02068 0.02075 0.02089 0.02100 0.02104 0.02105 0.02111 0.02127 0.02137 0.02158 0.02183 0.02393 0.06576 0.07037 0.09767 0.09946 0.10603 0.11466 0.13860 0.15782 0.15961 0.15995 0.15998 0.16000 0.16000 0.16002 0.16022 0.16055 0.16130 0.16429 0.19762 0.21957 0.22019 0.22191 0.22803 0.23169 0.23521 0.24232 0.24993 0.24998 0.25001 0.25058 0.25450 0.26399 0.28391 0.32190 0.32448 0.33220 0.33283 0.33802 0.33962 0.34029 0.34129 0.34394 0.34541 0.34677 0.34771 0.34891 0.35153 0.35416 0.35842 0.38764 0.40083 0.40788 0.41475 0.42505 0.43886 0.44281 0.44900 0.45301 0.45807 0.46482 0.47885 0.50206 0.53005 0.53218 0.65967 0.94271 RFO step: Lambda=-1.27080300D-08. 1 2 0.00018843 0.00000006 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.83805 2.62691 2.64479 2.77098 2.44746 2.44666 2.78164 2.84191 2.68547 2.67238 2.09270 2.09319 2.65372 2.07193 2.66850 2.07261 2.68994 2.69053 2.68221 2.67960 2.06716 2.06678 2.65774 2.06508 2.64572 2.06661 2.66781 2.67887 2.06600 2.06528 2.07778 2.09226 2.09207 2.05896 2.05500 2.15875 2.06313 2.06131 2.10584 2.10890 2.06841 1.88632 1.88695 1.88327 1.94822 1.94982 1.90697 2.11197 2.08795 2.08325 2.11862 2.08581 2.07874 2.17722 2.00909 2.09687 2.01091 2.17525 2.09702 2.08993 2.12341 2.06985 2.08042 2.08724 2.11552 2.08806 2.11575 2.07938 2.09828 2.06586 2.11905 2.08182 2.08231 2.11906 2.08581 2.11834 2.07903 2.07829 2.12235 2.08254 1.83360 1.94192 1.94192 1.91500 1.91484 1.91502 -3.13724 1.03454 -1.02603 -0.00654 3.13618 -3.14003 0.00527 -3.14056 -1.06950 1.07175 0.00006 3.14140 -3.14135 -0.00002 1.49821 -2.71213 -0.57107 -1.63383 0.43901 2.58007 -3.13100 0.00476 0.00126 3.13703 3.13176 -0.00429 -0.00049 -3.13654 -0.00154 -3.14089 -3.13732 0.00651 0.00001 3.14085 3.13608 -0.00626 -3.13982 0.00125 0.00060 -3.14152 3.14002 -0.00132 -0.00050 3.14134 -3.13704 0.00238 0.00103 3.14045 3.13745 -0.00339 -0.00027 -3.14110 -0.00021 3.14143 -3.14129 0.00035 0.00002 -3.14154 3.14136 -0.00021 3.14105 -0.00059 -0.00027 3.14127 -3.14096 0.00061 0.00037 -3.14125 -0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 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-0.00003 -0.00002 0.00007 0.00008 0.00023 0.00028 0.00019 0.00020 0.00025 0.00016 -0.00002 -0.00007 0.00000 -0.00004 0.00001 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00005 0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00010 0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00005 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00006 -0.00008 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00005 -0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00001 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0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00007 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00009 0.00010 -0.00007 -0.00007 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00007 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00021 0.00023 0.00020 -0.00037 -0.00020 0.00046 0.00053 -0.00048 -0.00050 -0.00050 0.00002 -0.00001 0.00004 0.00002 0.00004 0.00012 -0.00006 0.00007 0.00015 -0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00004 0.00006 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00004 -0.00008 0.00003 0.00000 0.00010 0.00006 -0.00008 -0.00012 -0.00010 -0.00011 0.00006 0.00005 0.00006 0.00004 0.00000 -0.00002 -0.00006 -0.00003 0.00001 0.00004 0.00004 0.00000 0.00008 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00005 0.00000 0.00001 -0.00003 -0.00002 2.83782 2.62705 2.64482 2.77095 2.44744 2.44663 2.78162 2.84198 2.68546 2.67238 2.09272 2.09320 2.65374 2.07193 2.66851 2.07261 2.68992 2.69049 2.68220 2.67959 2.06716 2.06678 2.65774 2.06506 2.64574 2.06660 2.66782 2.67888 2.06600 2.06528 2.07778 2.09226 2.09207 2.05901 2.05493 2.15878 2.06311 2.06129 2.10585 2.10889 2.06841 1.88635 1.88703 1.88337 1.94815 1.94976 1.90691 2.11197 2.08797 2.08323 2.11862 2.08580 2.07875 2.17720 2.00904 2.09694 2.01092 2.17521 2.09704 2.08991 2.12340 2.06987 2.08041 2.08726 2.11552 2.08802 2.11577 2.07939 2.09824 2.06588 2.11906 2.08180 2.08231 2.11907 2.08580 2.11838 2.07900 2.07829 2.12235 2.08254 1.83359 1.94192 1.94193 1.91499 1.91484 1.91501 -3.13703 1.03476 -1.02583 -0.00691 3.13598 -3.13957 0.00579 -3.14105 -1.06999 1.07125 0.00008 3.14139 -3.14131 0.00000 1.49825 -2.71201 -0.57113 -1.63377 0.43916 2.58004 -3.13102 0.00478 0.00122 3.13702 3.13179 -0.00433 -0.00043 -3.13655 -0.00153 -3.14085 -3.13734 0.00651 -0.00004 3.14078 3.13611 -0.00626 -3.13971 0.00131 0.00052 3.14155 3.13992 -0.00143 -0.00044 3.14139 -3.13697 0.00243 0.00104 3.14043 3.13739 -0.00341 -0.00026 -3.14106 -0.00017 3.14143 -3.14121 0.00040 0.00001 -3.14156 3.14136 -0.00022 3.14104 -0.00056 -0.00026 3.14132 -3.14096 0.00061 0.00034 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.000942 0.000188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.870253e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 19 19 7 10 11 19 5 5 16 7 8 9 20 21 12 22 13 23 14 15 12 13 24 25 17 26 18 27 17 18 28 29 30 31 32 1.5018 1.3901 1.3996 1.4663 1.2951 1.2947 1.472 1.5039 1.4211 1.4142 1.1074 1.1077 1.4043 1.0964 1.4121 1.0968 1.4235 1.4238 1.4194 1.418 1.0939 1.0937 1.4064 1.0928 1.4001 1.0936 1.4117 1.4176 1.0933 1.0929 1.0995 1.1072 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 11 3 3 4 7 7 8 1 1 1 6 6 20 6 6 12 6 6 13 1 1 14 2 2 12 8 8 11 9 9 11 10 10 17 10 10 18 5 5 17 14 14 16 15 15 16 2 2 2 30 30 31 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 19 4 16 16 8 9 9 6 20 21 20 21 21 12 22 22 13 23 23 14 15 15 12 13 13 11 24 24 11 25 25 17 26 26 18 27 27 17 18 18 16 28 28 16 29 29 30 31 32 31 32 32 117.9698 117.7429 123.6874 118.2085 118.1042 120.6555 120.831 118.5113 108.078 108.114 107.9035 111.625 111.7167 109.2613 121.0071 119.6309 119.3612 121.3877 119.5083 119.1032 124.7455 115.1125 120.142 115.2166 124.6327 120.1504 119.744 121.6623 118.5936 119.1995 119.5902 121.2103 119.637 121.2233 119.1397 120.2226 118.3649 121.4125 119.2796 119.3075 121.4129 119.508 121.3722 119.1198 119.0775 121.6015 119.321 105.0575 111.2636 111.2636 109.7213 109.7121 109.7224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 19 19 11 11 11 3 3 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 22 22 6 6 23 23 1 1 15 15 1 1 14 14 2 2 13 13 2 2 12 12 10 10 26 26 10 10 27 27 5 5 18 18 5 5 17 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 7 7 10 10 11 11 19 19 19 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 6 20 21 14 15 12 13 30 31 32 17 18 17 18 1 20 21 1 20 21 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 17 26 17 26 18 27 18 27 8 24 8 24 9 25 9 25 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 -179.7506 59.2745 -58.787 -0.3746 179.69 -179.9105 0.3017 -179.941 -61.2776 61.4067 0.0037 179.9888 -179.9862 -0.0012 85.8414 -155.3934 -32.7196 -93.6118 25.1534 147.8272 -179.3932 0.2728 0.0724 179.7385 179.4366 -0.2459 -0.0281 -179.7106 -0.0883 -179.9598 -179.7552 0.3732 0.0004 179.9576 179.6841 -0.3587 -179.8982 0.0716 0.0342 180.004 179.9098 -0.0757 -0.0288 179.9857 -179.739 0.1364 0.0591 179.9346 179.7625 -0.194 -0.0155 -179.972 -0.0121 179.9907 -179.9826 0.0203 0.0014 -179.9972 179.9864 -0.0121 179.9691 -0.0337 -0.0156 179.9816 -179.9637 0.0349 0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,8,9,17,18,12,13,14,15,7,6,16,11,10,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s1;s2;s8s11;s9s11;s10;s10;s5;s14s16;s15s16;s2;s7;s7;s8;s9;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.158172 0.000000 6.276520 12.429327 0.000000 6.226000 12.248822 2.162006 0.000000 5.586339 11.723109 1.222931 1.222117 0.000000 2.329823 4.149074 8.414158 8.541509 7.839021 0.000000 1.475655 5.643639 7.007329 7.326740 6.522921 1.495342 0.000000 3.211615 3.601081 9.199373 9.277484 8.609821 1.409702 2.516900 0.000000 3.100417 3.703259 9.131915 9.160140 8.516465 1.401309 2.511292 2.431434 0.000000 1.357251 7.514405 4.925571 4.927692 4.235610 3.621389 2.440109 4.462804 4.365439 0.000000 4.834940 1.372841 11.093495 10.987284 10.417216 2.782420 4.277761 2.409373 2.404245 6.191732 0.000000 4.397470 2.317885 10.525222 10.488567 9.884399 2.428741 3.794069 1.387255 2.810203 5.707227 1.413210 0.000000 4.325014 2.468121 10.474995 10.392093 9.811184 2.433326 3.800274 2.816764 1.397127 5.639646 1.401241 2.458438 0.000000 2.458912 8.438288 4.123254 4.726282 3.758039 4.336329 2.892203 5.192790 5.149151 1.407855 7.080167 6.530607 6.505325 0.000000 2.313097 8.137863 4.720275 4.116699 3.751355 4.617655 3.691461 5.354785 5.212235 1.418934 6.894930 6.468991 6.358149 2.467696 0.000000 4.122792 10.265601 2.303948 2.305080 1.464282 6.378273 5.083296 7.164361 7.070190 2.771329 8.955343 8.433641 8.361848 2.422414 2.417699 0.000000 3.689689 9.782785 2.733083 3.572204 2.481336 5.710780 4.281105 6.534553 6.481090 2.408362 8.431725 7.871485 7.836268 1.391089 2.820354 1.405726 0.000000 3.590427 9.518810 3.578005 2.736259 2.486141 5.919780 4.848831 6.656770 6.524564 2.413636 8.270399 7.813694 7.708224 2.827556 1.381636 1.414098 2.452796 0.000000 7.010698 1.449256 13.251587 13.011896 12.522301 5.077602 6.548599 4.824765 4.269916 8.352525 2.420361 3.663767 2.875605 9.302437 8.914374 11.075163 10.631240 10.287758 0.000000 2.098187 6.184276 6.857058 7.356799 6.480420 2.181450 1.104316 3.403330 2.714810 2.715963 4.821201 4.567788 4.085517 2.833873 4.021581 5.096201 4.166089 5.040527 6.925390 0.000000 2.098990 6.141553 6.853377 7.353753 6.476931 2.183349 1.104102 2.680796 3.428154 2.713077 4.824472 4.054265 4.597694 2.829617 4.018996 5.092557 4.161850 5.037342 7.192855 1.813355 0.000000 3.352963 4.464920 8.886276 9.032904 8.343058 2.169769 2.723561 1.091175 3.419056 4.411468 3.402447 2.147689 3.907856 5.017633 5.313102 6.943384 6.291292 6.522052 5.779102 3.718705 2.452996 0.000000 3.166276 4.608349 8.766741 8.821987 8.175794 2.163271 2.719451 3.421114 1.091299 4.239792 3.394192 3.901433 2.152739 4.942426 5.059202 6.774530 6.197460 6.284537 4.939392 2.524820 3.763355 4.320987 0.000000 5.245088 2.495481 11.231052 11.170918 10.589237 3.427083 4.683688 2.168737 3.897997 6.502640 2.165972 1.088190 3.432963 7.311166 7.211065 9.161030 8.620394 8.529092 3.944149 5.522912 4.766964 2.501890 4.989210 0.000000 5.109441 2.776769 11.111489 10.976838 10.433373 3.413317 4.664825 3.901440 2.154515 6.366423 2.175534 3.446614 1.084712 7.237414 7.005309 9.009967 8.528469 8.326573 2.599543 4.780411 5.542104 4.992489 2.472499 4.332961 0.000000 2.770445 8.248335 4.779835 5.681221 4.627008 4.102760 2.609186 4.956788 4.961621 2.181394 6.883951 6.312912 6.326834 1.085424 3.456333 3.405236 2.147345 3.912978 9.132859 2.370084 2.365096 4.772092 4.786461 7.093476 7.081605 0.000000 2.493321 7.646781 5.698495 4.809322 4.648116 4.563112 3.968874 5.202647 5.026964 2.168945 6.492486 6.149439 6.006692 3.441825 1.089842 3.421050 3.909562 2.164983 8.372942 4.433007 4.430788 5.261012 4.951704 6.861408 6.608636 4.341645 0.000000 4.611795 10.578921 2.419230 3.899668 2.686790 6.448864 4.968084 7.264395 7.237451 3.412487 9.216644 8.628587 8.615524 2.166290 3.917027 2.166038 1.097001 3.439957 11.438833 4.727405 4.722942 6.970850 6.926154 9.363998 9.306635 2.488105 5.006430 0.000000 4.474697 10.149803 3.902021 2.420111 2.688290 6.777523 5.819981 7.461953 7.310405 3.421180 8.959631 8.539917 8.413769 3.923981 2.162648 2.171662 3.437302 1.096845 10.875231 6.049654 6.046568 7.339610 7.067370 9.219772 8.982739 5.009354 2.523632 4.330139 0.000000 7.960053 1.987624 14.226465 13.951653 13.482598 6.012477 7.501709 5.583063 5.311892 9.308706 3.255998 4.301208 3.929552 10.274074 9.841019 12.034782 11.605755 11.218670 1.098489 7.935134 8.074635 6.448798 6.024491 4.323092 3.697038 10.101979 9.261188 12.418828 11.779195 0.000000 7.180433 2.097144 13.333471 13.234034 12.674477 5.141472 6.557807 5.064818 4.208586 8.504398 2.738519 4.036431 2.866877 9.339342 9.182972 11.227384 10.683874 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85927 0.94925 0.89488 1.02187 1.13627 1.28294 0.19772 0.30485 0.45096 1.13228 0.85938 0.94421 0.89026 1.03585 1.25779 1.15759 0.21564 0.42409 0.33808 1.13259 0.85895 0.98022 0.90640 1.25422 1.04659 1.05233 0.36568 0.24550 0.35791 1.13259 0.85895 0.98049 0.90659 1.30453 0.99651 1.05164 0.39438 0.21587 0.35740 1.15949 0.83053 0.90059 0.55690 1.03451 0.96786 0.98500 0.18727 0.05147 0.29206 1.17429 0.81394 0.75102 0.38154 0.88573 0.82305 0.91471 -0.14401 0.13677 -0.23752 1.17438 0.81401 0.74474 0.71634 0.86295 0.77007 0.97540 0.10468 0.09738 0.24764 1.17438 0.81402 0.75497 0.53401 0.91645 0.78178 0.92422 0.09319 0.24336 0.13821 1.17437 0.81398 0.75308 0.55252 0.91076 0.78011 0.93077 0.09977 0.20788 0.15179 1.17445 0.81399 0.78500 0.28166 0.78777 0.96794 0.79140 -0.04166 -0.09385 0.17711 1.17445 0.81400 0.78035 0.29478 0.77502 0.81139 0.95981 -0.02036 0.15345 -0.07654 1.17432 0.81407 0.75057 0.53429 0.91875 0.80182 0.92063 0.08891 0.21207 0.15124 1.17427 0.81410 0.74591 0.51133 0.91600 0.83016 0.91516 0.07439 0.26429 0.12710 1.17426 0.81415 0.74600 0.51875 0.92346 0.92636 0.81388 -0.01155 0.13770 0.27681 1.17432 0.81409 0.75039 0.54918 0.93399 0.91959 0.78845 0.05015 0.12635 0.23619 1.17431 0.81403 0.76391 0.35381 0.78207 0.94825 0.87271 -0.03834 -0.22770 0.22320 1.17437 0.81400 0.75311 0.57244 0.93969 0.93888 0.74091 0.11550 0.10589 0.20805 1.17438 0.81405 0.75619 0.54130 0.93566 0.94287 0.74323 0.08120 0.13116 0.21590 1.17432 0.81428 0.75170 0.68211 0.88844 0.93382 0.83011 0.17719 0.16508 0.12338 0.51530 0.26127 0.51548 0.26003 0.51824 0.24468 0.51793 0.24595 0.51344 0.22648 0.51881 0.23232 0.51850 0.21598 0.51126 0.22057 0.50628 0.21355 0.50646 0.21024 0.51355 0.23910 0.51689 0.25869 0.51662 0.25760 8.0546 1.0762 1.5819 8.2787 -140.8048 -105.5044 -104.6335 -8.7818 9.9527 -2.3107 -23.8239 11.4765 12.3474 -8.7818 9.9527 -2.3107 473.1035 -0.2932 -11.2001 -7.7408 -29.0434 57.4167 7.8150 3.1558 -3.1972 -13.6957 -12756.5323 -594.4066 -374.0222 -468.5012 395.0536 -51.8347 23.0897 -50.5104 3.6032 -2065.8960 -1865.3275 -176.7882 -78.4446 -8.1947 1.1722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,8,9,17,18,12,13,14,15,7,6,16,11,10,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s1;s2;s8s11;s9s11;s10;s10;s5;s14s16;s15s16;s2;s7;s7;s8;s9;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.359439 0.000000 6.399570 12.717497 0.000000 6.356044 12.651263 2.283380 0.000000 5.663900 12.022187 1.295139 1.294715 0.000000 2.432869 4.236819 8.552127 8.751216 7.968112 0.000000 1.501829 5.740205 7.089570 7.447467 6.577972 1.503876 0.000000 3.246523 3.678898 9.322877 9.439420 8.707093 1.421088 2.541749 0.000000 3.315507 3.756034 9.357552 9.514152 8.762858 1.414161 2.537995 2.436777 0.000000 1.390102 7.747961 5.020689 5.019810 4.277658 3.732078 2.479144 4.525330 4.586574 0.000000 5.010963 1.399564 11.340237 11.341040 10.671976 2.840573 4.344413 2.442207 2.440988 6.394325 0.000000 4.479086 2.380344 10.694295 10.717005 10.037943 2.459181 3.835631 1.404287 2.819793 5.817246 1.419365 0.000000 4.538554 2.495024 10.733184 10.791568 10.095095 2.464557 3.842204 2.828288 1.412110 5.874070 1.417981 2.459074 0.000000 2.492812 8.597217 4.182110 4.808506 3.777126 4.388446 2.909979 5.238593 5.258928 1.423456 7.207508 6.606097 6.631060 0.000000 2.374744 8.496453 4.804413 4.176779 3.772280 4.799039 3.758234 5.464685 5.559421 1.423767 7.214346 6.651124 6.738010 2.467529 0.000000 4.192337 10.551040 2.376206 2.374563 1.471978 6.504415 5.134912 7.255474 7.312719 2.805681 9.200000 8.579134 8.636424 2.434529 2.428758 0.000000 3.750555 9.981636 2.776072 3.649530 2.488451 5.788145 4.315803 6.601660 6.628311 2.446261 8.596058 7.974019 8.004849 1.406415 2.833883 1.411746 0.000000 3.671960 9.890456 3.656512 2.777391 2.493822 6.102248 4.925800 6.779046 6.865779 2.448269 8.597585 8.007391 8.089726 2.843360 1.400057 1.417599 2.467543 0.000000 7.233084 1.466340 13.557287 13.474091 12.858977 5.147306 6.623558 4.894124 4.301937 8.609312 2.453484 3.726303 2.890989 9.456404 9.332466 11.394283 10.833128 10.720484 0.000000 2.125091 6.254222 6.907521 7.456234 6.510467 2.171521 1.107409 3.434270 2.687702 2.745027 4.865458 4.606414 4.084374 2.834294 4.072035 5.125212 4.177328 5.097345 6.955713 0.000000 2.122545 6.221202 6.901403 7.447704 6.502922 2.172859 1.107667 2.719803 3.407435 2.738366 4.866537 4.098677 4.596314 2.829817 4.063271 5.117505 4.171792 5.088264 7.240614 1.806255 0.000000 3.310196 4.543965 8.961874 9.101461 8.369267 2.182272 2.751138 1.096417 3.432362 4.400762 3.433468 2.164257 3.924692 5.037725 5.306097 6.962374 6.323532 6.536312 5.854659 3.773272 2.531054 0.000000 3.430481 4.654913 9.026642 9.239517 8.472873 2.175013 2.745870 3.432993 1.096777 4.512933 3.431955 3.916555 2.168771 5.076080 5.479071 7.068837 6.373698 6.696110 4.956908 2.469681 3.730940 4.342108 0.000000 5.294146 2.557507 11.380672 11.359106 10.713327 3.459144 4.726522 2.186617 3.913433 6.581870 2.167339 1.093892 3.439607 7.375537 7.344784 9.276578 8.708130 8.678034 4.021173 5.573154 4.824340 2.516199 5.010152 0.000000 5.355175 2.788496 11.407675 11.448034 10.771674 3.447788 4.708742 3.921879 2.171512 6.639080 2.194097 3.457543 1.093693 7.380866 7.453278 9.335023 8.722260 8.779618 2.589828 4.768859 5.534947 5.018290 2.485642 4.349975 0.000000 2.789938 8.320323 4.825460 5.769132 4.647409 4.092758 2.600585 4.974776 4.958557 2.198436 6.926407 6.342298 6.338076 1.092791 3.465083 3.421012 2.160781 3.936100 9.173002 2.342467 2.342679 4.808394 4.779313 7.129601 7.089047 0.000000 2.550557 8.081985 5.786971 4.857752 4.670021 4.788379 4.050277 5.336171 5.456761 2.168531 6.885347 6.372170 6.482002 3.446158 1.093603 3.433489 3.927026 2.179940 8.893262 4.500957 4.492067 5.246618 5.463440 7.021942 7.170890 4.355356 0.000000 4.667018 10.727247 2.427052 3.969648 2.683901 6.494692 4.992426 7.317441 7.323974 3.448395 9.332886 8.705782 8.719805 2.184994 3.926721 2.165749 1.093278 3.447229 11.572808 4.727781 4.723780 7.013591 7.026462 9.436181 9.422299 2.507784 5.020060 0.000000 4.554980 10.576732 3.979992 2.434209 2.693697 6.980156 5.899969 7.595719 7.697348 3.450104 9.334166 8.758228 8.855098 3.935868 2.181327 2.172879 3.447365 1.092901 11.385955 6.109101 6.099344 7.347020 7.533475 9.386220 9.514215 5.028486 2.542728 4.331845 0.000000 8.208517 2.048603 14.567974 14.444088 13.851964 6.123821 7.617797 5.712141 5.366501 9.593622 3.326975 4.428514 3.962226 10.463831 10.282030 12.385108 11.842783 11.677662 1.099514 8.001225 8.177572 6.592465 6.052595 4.481543 3.683790 10.183853 9.798687 12.590636 12.315673 0.000000 7.400845 2.133903 13.582564 13.661614 12.968294 5.199057 6.619384 5.125417 4.226149 8.746068 2.778089 4.097307 2.875936 9.459972 9.587520 11.510887 10.843496 10.950394 1.107174 6.800536 7.229670 6.126928 4.749006 4.521008 2.381640 9.072582 9.254788 11.507344 11.682511 1.804535 0.000000 7.044790 2.133827 13.336258 13.116534 12.575244 5.203583 6.621157 5.127519 4.232432 8.394461 2.778951 4.096961 2.881549 9.333198 8.995810 11.128281 10.670657 10.372324 1.107076 6.917000 7.367042 6.126985 4.754823 4.518769 2.390074 9.152153 8.481936 11.463582 10.971156 1.804352 1.810726 0.000000 1.7651557 0.1009700 0.0996422 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= 200 200 201 201 201 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9870 NPrTT= 51159 LenC2= 7900 LenP2D= 25554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.68D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -895.314100854374 -895.451667142177 -0.137566287804 -895.653596564194 -0.201929422017 -895.668937816331 -0.015341252137 -895.684057939379 -0.015120123048 -895.687509078998 -0.003451139618 -895.688699903241 -0.001190824244 -895.688941426036 -0.000241522795 -895.688949130006 -0.000007703970 -895.688880069888 0.000069060118 -895.688880145209 -0.000000075321 -895.688880330735 -0.000000185526 -895.688880420787 -0.000000090052 -895.688880428958 -0.000000008172 -895.688880429836 -0.000000000878 -895.688880430290 -0.000000000454 -895.688880430333 -0.000000000043 -895.688880430333 0.000000000000 -895.688880430 18 8.926474443713e+02 -4.638276406584e+03 1.576694685890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16891678e+00 4.23418958e-01 6.22364633e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012130598 -0.004047016 -0.000811234 0.010550681 -0.002003879 -0.005575785 -0.049138108 0.082663279 0.012676263 -0.037275701 -0.089195895 -0.012015504 0.068479497 0.005925565 -0.000437829 -0.004047956 0.012321213 0.001034499 0.001725580 -0.004346299 -0.000268492 -0.005954199 0.004154428 -0.003795975 -0.004602523 0.001941007 0.004833600 -0.006579285 -0.011409096 -0.001394861 -0.000398792 0.003622077 -0.012813472 0.000157460 -0.001367274 0.000144892 0.002870486 -0.003448138 0.003881306 0.004798218 0.002000353 0.000154557 0.002443277 0.002671971 0.000283985 0.013782434 0.000463033 -0.000196600 -0.015443591 0.006840261 0.001250146 -0.016008080 -0.009676006 -0.001064581 0.007747658 0.000253884 -0.011615369 0.000907894 0.002898987 0.001315963 0.001792166 0.003302639 -0.000372175 -0.002004006 0.001865873 -0.002365843 -0.002024900 0.000695399 0.002814095 0.002973631 -0.000521944 -0.002012442 0.003268206 -0.002238624 0.004750690 0.002355266 0.004365810 0.000624871 0.002088669 -0.000771794 -0.000133945 0.000240573 -0.002464325 -0.000341051 0.000134952 0.002342272 0.000332018 0.003850668 -0.002952312 0.006691054 0.002202227 0.002790345 0.008458690 -0.001022999 -0.006675795 0.005968526 0.089195895 0.016479574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.708791278024 -895.708807654249 -0.000016376225 -895.708807536191 0.000000118058 -895.708807728661 -0.000000192470 -895.708807725998 0.000000002663 -895.708807755455 -0.000000029457 -895.708807757054 -0.000000001599 -895.708807757090 -0.000000000036 -895.708807757079 0.000000000011 -895.708807757 9 8.915262576350e+02 -4.592635036066e+03 1.554603139581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85925 0.95142 0.90735 0.99651 1.13730 1.27841 0.20631 0.32262 0.45165 1.13233 0.85936 0.94600 0.90077 1.01270 1.27552 1.14057 0.21441 0.44766 0.33313 1.13276 0.85884 0.98981 0.93033 1.26599 0.97879 1.04279 0.40141 0.25105 0.37056 1.13276 0.85884 0.99004 0.93077 1.26463 0.97814 1.04418 0.39995 0.25071 0.37133 1.15966 0.83047 0.89403 0.64654 1.00544 0.94193 0.96164 0.17577 0.06163 0.30208 1.17432 0.81398 0.75008 0.39525 0.88134 0.81554 0.91178 -0.15452 0.17132 -0.23988 1.17440 0.81404 0.74229 0.71902 0.85649 0.77049 0.96786 0.10479 0.10952 0.22511 1.17441 0.81404 0.75499 0.54793 0.91236 0.76667 0.92586 0.09210 0.24116 0.12487 1.17441 0.81400 0.75328 0.56544 0.90820 0.76329 0.93213 0.10052 0.22755 0.15503 1.17450 0.81402 0.78276 0.30836 0.77560 0.95341 0.79245 -0.04424 -0.08060 0.17463 1.17449 0.81402 0.77856 0.32002 0.76531 0.80067 0.95621 -0.02449 0.17260 -0.08596 1.17435 0.81410 0.75019 0.54255 0.91213 0.79239 0.92306 0.07286 0.22623 0.14448 1.17431 0.81412 0.74630 0.52521 0.91252 0.81401 0.91213 0.07333 0.27132 0.10990 1.17431 0.81416 0.74659 0.53406 0.91916 0.91493 0.80727 -0.00387 0.12530 0.27170 1.17434 0.81411 0.75007 0.55911 0.92192 0.91794 0.78866 0.03658 0.13223 0.23600 1.17435 0.81405 0.76511 0.35852 0.77183 0.94682 0.86800 -0.07017 -0.20962 0.20552 1.17439 0.81401 0.75385 0.57892 0.92978 0.93404 0.74613 0.11237 0.11558 0.20605 1.17440 0.81407 0.75705 0.54898 0.93151 0.93179 0.74786 0.09321 0.12455 0.21218 1.17435 0.81432 0.74863 0.68872 0.88147 0.94450 0.80918 0.17859 0.17709 0.12111 0.51393 0.26463 0.51333 0.26508 0.51524 0.24780 0.51556 0.25285 0.51094 0.23423 0.51518 0.24085 0.51568 0.22151 0.50965 0.22610 0.50659 0.20936 0.50664 0.20584 0.51261 0.23823 0.51158 0.26564 0.51146 0.26401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.243222 -0.262458 -0.222337 -0.221329 0.020807 0.480789 -0.484005 -0.354407 -0.393846 0.349136 0.328561 -0.352323 -0.353174 -0.303607 -0.330961 0.375566 -0.365126 -0.335601 -0.537962 0.221438 0.221593 0.236959 0.231592 0.254831 0.243976 0.262816 0.264247 0.284051 0.287521 0.249161 0.222783 0.224533 0.00000 3.40798150e+00 3.74935599e-01 6.82844305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6622 0.9530 1.7356 8.8856 -143.7228 -106.9892 -104.5448 -5.2606 11.5385 -1.2812 -25.3039 11.4297 13.8741 -5.2606 11.5385 -1.2812 550.9587 -3.3052 -7.3901 -11.5849 -36.6087 70.2010 13.8910 2.7572 -2.4443 -12.2036 -13589.1186 -537.7823 -395.6009 -335.2632 481.0980 3.7346 0.9169 -68.0017 -21.2668 -2180.9121 -1979.9516 -171.4651 -91.8376 -10.4553 8.8904 0 -895.7088078 7.494E-9 1.483E-5 -18.8128042,8.4977169,10.3150873,-3.9111438,8.5785824,-0.9525675 C01 [X(C14H13N1O4)] 3.4079815 0.3749356 0.6828443 @ 0.000067553 0.000034331 0.000017027 0.000016748 0.000014989 0.000004132 0.000005328 -0.000008132 -0.000001256 0.000008910 0.000004693 0.000000048 0.000008026 -0.000005689 -0.000003447 0.000018643 0.000006738 -0.000002156 -0.000051698 -0.000052010 -0.000011391 -0.000011803 0.000002545 0.000003320 -0.000005519 -0.000003097 0.000001901 -0.000062979 0.000001500 -0.000011975 -0.000015209 -0.000003777 0.000000079 0.000014281 -0.000002937 -0.000002749 0.000010434 0.000001748 0.000001091 0.000007571 0.000003239 0.000004319 0.000011761 -0.000008605 -0.000002061 -0.000045530 -0.000000190 0.000000606 0.000016594 -0.000004608 -0.000001207 0.000015175 -0.000001723 -0.000000453 -0.000012795 -0.000002906 -0.000005423 0.000004579 0.000005328 0.000002962 0.000003072 0.000007823 0.000001484 0.000000754 0.000003689 -0.000000760 -0.000002199 0.000000958 0.000001442 -0.000000582 0.000004387 0.000000190 0.000003798 0.000000311 0.000001599 -0.000001918 -0.000003467 0.000001925 0.000001147 0.000000318 -0.000002140 -0.000007128 -0.000002143 0.000001017 -0.000000529 -0.000003020 -0.000003093 0.000001828 0.000002167 0.000000331 0.000001914 0.000005524 0.000002851 -0.000000227 0.000002017 0.000001785 246.15409999999986 AuxInfo=1/0/N:19,8,9,17,18,12,13,14,15,7,6,16,11,10,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s1;s2;s8s11;s9s11;s10;s10;s5;s14s16;s15s16;s2;s7;s7;s8;s9;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000298745 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,8,9,17,18,12,13,14,15,7,6,16,11,10,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s1;s2;s8s11;s9s11;s10;s10;s5;s14s16;s15s16;s2;s7;s7;s8;s9;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8275.inp" -scrdir="/scratch/" chk=000298745-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 000298745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000035 0.101151 0.030547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.984809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.7968157016 216 508 216 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,8,9,17,18,12,13,14,15,7,6,16,11,10,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s1;s2;s8s11;s9s11;s10;s10;s5;s14s16;s15s16;s2;s7;s7;s8;s9;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.359439 0.000000 6.399569 12.717497 0.000000 6.356044 12.651264 2.283380 0.000000 5.663899 12.022187 1.295139 1.294716 0.000000 2.432869 4.236819 8.552127 8.751217 7.968112 0.000000 1.501829 5.740205 7.089570 7.447468 6.577972 1.503876 0.000000 3.246523 3.678899 9.322876 9.439421 8.707092 1.421088 2.541749 0.000000 3.315507 3.756034 9.357552 9.514153 8.762859 1.414162 2.537995 2.436777 0.000000 1.390101 7.747962 5.020689 5.019810 4.277658 3.732079 2.479145 4.525330 4.586575 0.000000 5.010964 1.399564 11.340237 11.341041 10.671976 2.840573 4.344413 2.442207 2.440988 6.394325 0.000000 4.479087 2.380343 10.694295 10.717006 10.037943 2.459182 3.835631 1.404288 2.819793 5.817247 1.419366 0.000000 4.538554 2.495025 10.733183 10.791568 10.095094 2.464556 3.842204 2.828288 1.412110 5.874070 1.417981 2.459074 0.000000 2.492812 8.597217 4.182109 4.808506 3.777126 4.388446 2.909979 5.238593 5.258929 1.423456 7.207508 6.606097 6.631060 0.000000 2.374744 8.496453 4.804413 4.176780 3.772279 4.799039 3.758234 5.464685 5.559421 1.423766 7.214347 6.651125 6.738010 2.467529 0.000000 4.192337 10.551040 2.376206 2.374564 1.471978 6.504415 5.134912 7.255474 7.312720 2.805680 9.200000 8.579135 8.636423 2.434529 2.428758 0.000000 3.750555 9.981636 2.776072 3.649530 2.488450 5.788145 4.315804 6.601660 6.628312 2.446261 8.596059 7.974019 8.004849 1.406416 2.833883 1.411746 0.000000 3.671960 9.890456 3.656512 2.777391 2.493821 6.102248 4.925800 6.779046 6.865779 2.448269 8.597585 8.007391 8.089726 2.843360 1.400057 1.417599 2.467543 0.000000 7.233084 1.466340 13.557287 13.474091 12.858977 5.147306 6.623558 4.894124 4.301936 8.609312 2.453484 3.726303 2.890989 9.456404 9.332467 11.394283 10.833128 10.720484 0.000000 2.125091 6.254222 6.907521 7.456235 6.510467 2.171521 1.107409 3.434270 2.687702 2.745028 4.865458 4.606415 4.084373 2.834295 4.072036 5.125212 4.177329 5.097345 6.955713 0.000000 2.122545 6.221202 6.901402 7.447704 6.502922 2.172859 1.107666 2.719803 3.407436 2.738366 4.866537 4.098677 4.596314 2.829817 4.063270 5.117504 4.171791 5.088263 7.240614 1.806256 0.000000 3.310197 4.543965 8.961874 9.101462 8.369267 2.182272 2.751138 1.096417 3.432362 4.400762 3.433468 2.164257 3.924691 5.037725 5.306097 6.962374 6.323533 6.536312 5.854658 3.773273 2.531054 0.000000 3.430481 4.654913 9.026642 9.239518 8.472874 2.175013 2.745870 3.432993 1.096777 4.512934 3.431955 3.916556 2.168771 5.076081 5.479072 7.068837 6.373698 6.696111 4.956908 2.469681 3.730940 4.342108 0.000000 5.294146 2.557507 11.380672 11.359106 10.713327 3.459144 4.726522 2.186618 3.913433 6.581870 2.167339 1.093892 3.439607 7.375537 7.344784 9.276578 8.708131 8.678034 4.021172 5.573154 4.824341 2.516198 5.010152 0.000000 5.355176 2.788495 11.407675 11.448034 10.771674 3.447788 4.708742 3.921879 2.171512 6.639081 2.194096 3.457543 1.093693 7.380866 7.453278 9.335023 8.722260 8.779618 2.589828 4.768859 5.534947 5.018289 2.485642 4.349974 0.000000 2.789938 8.320322 4.825461 5.769133 4.647410 4.092757 2.600584 4.974775 4.958557 2.198436 6.926406 6.342298 6.338075 1.092791 3.465083 3.421013 2.160782 3.936100 9.173002 2.342467 2.342678 4.808394 4.779312 7.129601 7.089046 0.000000 2.550557 8.081985 5.786971 4.857752 4.670021 4.788379 4.050277 5.336171 5.456762 2.168530 6.885347 6.372171 6.482001 3.446158 1.093603 3.433489 3.927026 2.179940 8.893262 4.500957 4.492067 5.246618 5.463441 7.021941 7.170890 4.355355 0.000000 4.667018 10.727248 2.427051 3.969648 2.683900 6.494693 4.992426 7.317441 7.323975 3.448395 9.332886 8.705783 8.719805 2.184994 3.926722 2.165750 1.093279 3.447229 11.572809 4.727782 4.723779 7.013592 7.026463 9.436182 9.422299 2.507785 5.020061 0.000000 4.554980 10.576732 3.979991 2.434209 2.693697 6.980156 5.899969 7.595719 7.697349 3.450104 9.334166 8.758228 8.855098 3.935868 2.181326 2.172879 3.447365 1.092900 11.385955 6.109100 6.099344 7.347020 7.533475 9.386220 9.514215 5.028485 2.542728 4.331845 0.000000 8.208517 2.048603 14.567974 14.444088 13.851963 6.123821 7.617797 5.712142 5.366500 9.593622 3.326974 4.428513 3.962226 10.463831 10.282030 12.385108 11.842783 11.677661 1.099513 8.001225 8.177571 6.592464 6.052594 4.481543 3.683789 10.183852 9.798687 12.590636 12.315672 0.000000 7.400846 2.133903 13.582564 13.661615 12.968295 5.199058 6.619384 5.125418 4.226149 8.746069 2.778089 4.097307 2.875936 9.459973 9.587520 11.510888 10.843497 10.950395 1.107174 6.800536 7.229671 6.126928 4.749006 4.521009 2.381640 9.072581 9.254788 11.507345 11.682512 1.804535 0.000000 7.044790 2.133828 13.336258 13.116534 12.575244 5.203582 6.621157 5.127519 4.232431 8.394461 2.778951 4.096961 2.881550 9.333198 8.995810 11.128281 10.670657 10.372324 1.107077 6.917000 7.367042 6.126985 4.754823 4.518769 2.390073 9.152152 8.481936 11.463582 10.971156 1.804352 1.810726 0.000000 C14H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,8,9,17,18,12,13,14,15,7,6,16,11,10,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s6;s1;s2;s8s11;s9s11;s10;s10;s5;s14s16;s15s16;s2;s7;s7;s8;s9;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7651556 0.1009700 0.0996422 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= 9870 NPrTT= 51159 LenC2= 7900 LenP2D= 25554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.68D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -895.325478263390 -895.461377650290 -0.135899386900 -895.658617687934 -0.197240037644 -895.681708505176 -0.023090817242 -895.686991569957 -0.005283064782 -895.702121710756 -0.015130140799 -895.708281807639 -0.006160096882 -895.708710937169 -0.000429129530 -895.708738749345 -0.000027812177 -895.708788867907 -0.000050118562 -895.708788089037 0.000000778870 -895.708789387487 -0.000001298450 -895.708789370300 0.000000017187 -895.708789402148 -0.000000031848 -895.708789422936 -0.000000020788 -895.708789424153 -0.000000001217 -895.708789424210 -0.000000000056 -895.708789424233 -0.000000000023 -895.708789424 18 8.915263240623e+02 -4.592635117740e+03 1.554603188552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753469. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 9.26D+02 2.32D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 6.18D+02 6.67D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 1.25D+00 1.06D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 1.17D-03 4.44D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 2.71D-07 5.56D-05. 19 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 3.15D-11 8.84D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 7.50D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.924 10.860 136.194 -1.409 3.056 116.263 583.885 31.482 324.530 7.631 15.166 223.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1841.300S 2018-04-18T20:14:52.000+02:00 -18.81532 -18.80700 -18.78823 -18.78797 -14.20006 -9.99514 -9.98132 -9.97697 -9.96741 -9.96289 -9.93977 -9.93692 -9.93483 -9.92975 -9.92740 -9.92625 -9.92387 -9.92250 -9.91771 -1.09641 -0.98981 -0.98301 -0.94064 -0.81372 -0.79512 -0.74203 -0.71836 -0.70886 -0.69624 -0.67097 -0.63766 -0.61452 -0.58188 -0.57059 -0.54307 -0.53491 -0.50523 -0.49452 -0.47675 -0.46256 -0.45894 -0.45739 -0.43888 -0.42550 -0.42413 -0.41822 -0.41683 -0.41152 -0.40405 -0.39320 -0.38566 -0.38166 -0.35960 -0.35260 -0.35064 -0.33687 -0.32731 -0.30364 -0.30329 -0.29283 -0.29055 -0.26089 -0.25278 -0.24674 -0.24386 -0.22724 -0.22233 -0.20928 -0.12682 -0.06413 -0.05519 -0.05266 -0.03525 0.03077 0.03992 0.06049 0.07016 0.07935 0.08307 0.08348 0.09409 0.10877 0.12172 0.12919 0.13618 0.13720 0.14005 0.14239 0.14999 0.15461 0.15717 0.16265 0.16517 0.18306 0.18487 0.19127 0.19750 0.21065 0.21944 0.22166 0.24217 0.24556 0.25561 0.26572 0.27656 0.27985 0.28348 0.28936 0.29182 0.30324 0.31302 0.31507 0.32048 0.32688 0.33165 0.33709 0.34237 0.34577 0.35729 0.36224 0.36888 0.37216 0.37859 0.38349 0.38657 0.39636 0.40005 0.40436 0.40900 0.41386 0.41701 0.41954 0.42487 0.44915 0.45709 0.46454 0.47635 0.48616 0.50978 0.52146 0.54162 0.55236 0.55772 0.58032 0.58842 0.60550 0.61065 0.62677 0.63249 0.63364 0.65128 0.67794 0.68312 0.69011 0.72232 0.73430 0.74286 0.75464 0.77424 0.78735 0.82719 0.83305 0.83695 0.85221 0.85977 0.88102 0.89319 0.89985 0.90790 0.93122 0.94497 0.95932 0.99844 1.02405 1.02782 1.03078 1.03568 1.04363 1.07439 1.08311 1.08586 1.11285 1.15627 1.17379 1.18730 1.24436 1.27894 1.31206 1.32281 1.33751 1.37825 1.44044 1.47170 1.54744 1.74981 1.76825 1.78917 22.23627 22.30063 22.49846 22.50238 22.50974 22.54646 22.55693 22.57917 22.59553 22.64829 22.68405 22.68757 22.74656 22.76982 31.35496 41.45762 41.54291 41.54437 41.56475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.243197 -0.262448 -0.222320 -0.221310 0.020796 0.480795 -0.484031 -0.354335 -0.393949 0.349029 0.328514 -0.352373 -0.353031 -0.303474 -0.330940 0.375461 -0.365091 -0.335539 -0.537963 0.221446 0.221610 0.236923 0.231624 0.254835 0.243941 0.262777 0.264236 0.284044 0.287501 0.249157 0.222783 0.224529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.243197 -0.262448 -0.222320 -0.221310 0.020796 0.480795 -0.040975 -0.117412 -0.162325 0.349029 0.328514 -0.097538 -0.109090 -0.040697 -0.066704 0.375461 -0.081046 -0.048038 0.158506 0.00000 3.41224722e+00 -4.92115914e-01 -5.78282676e-01 3.29923847e+02 1.08596085e+01 1.36194150e+02 -1.40878877e+00 3.05627047e+00 1.16263144e+02 -7.1936 -4.7547 -0.0007 -0.0004 -0.0003 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