Gaussian 09 GINC-KIMIK2074 CBGUSER 000266276 EM64L-G09RevD.01 4-Mar-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 257.1430609999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,13,6,7,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.4/rA:37P4O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;;;s8s12;s9s13;s10s12;s11s13;s12;s13;s3;s4;s8;s9;s10;s11;s5;s5;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27510.inp" -scrdir="/scratch/" chk=000266276.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266276 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 31 16 14 14 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 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 0 2 2 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 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 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 R34 R35 R36 R37 R38 1 1 1 1 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 17 18 18 18 19 19 19 2 3 4 5 6 20 7 21 26 27 8 10 9 11 14 22 15 23 16 24 17 25 14 16 18 15 17 19 28 29 30 31 32 33 34 35 36 37 1.4829 1.751 1.742 1.758 1.423 1.0328 1.4232 1.0333 1.0252 1.0278 1.4122 1.4094 1.4113 1.4096 1.394 1.0865 1.3945 1.0864 1.393 1.0952 1.3928 1.0947 1.4022 1.4047 1.4945 1.4019 1.4051 1.4945 1.0892 1.0891 1.0901 1.0902 1.0987 1.0971 1.0996 1.0989 1.0971 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 6 1 1 7 1 1 26 3 3 8 4 4 9 6 6 14 7 7 15 6 6 16 7 7 17 14 14 16 15 15 17 8 8 12 9 9 13 10 10 12 11 11 13 12 12 12 32 32 33 13 13 13 35 35 36 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 6 20 20 7 21 21 26 27 27 8 10 10 9 11 11 14 22 22 15 23 23 16 24 24 17 25 25 16 18 18 17 19 19 12 28 28 13 29 29 12 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.5192 118.114 114.1484 101.1369 103.572 101.0312 124.0018 119.551 115.2317 123.3438 119.3978 115.8731 117.2678 115.4664 108.3679 117.459 122.909 119.609 117.512 122.7341 119.7341 119.9636 120.4497 119.5867 119.89 120.5013 119.6086 119.5696 121.6235 118.7718 119.5015 121.7181 118.7541 118.9664 120.9675 120.0634 119.005 120.9852 120.0082 120.7128 119.3109 119.9763 120.7115 119.2933 119.9953 121.1662 119.1322 119.6998 121.1468 119.1439 119.708 111.4388 112.6707 111.0181 107.0335 107.3271 107.0679 111.3459 112.6937 111.0829 107.0452 107.3225 107.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 20 20 1 1 21 21 3 3 10 10 3 3 8 8 4 4 11 11 4 4 9 9 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 16 16 18 18 14 14 18 18 14 14 14 16 16 16 17 17 19 19 15 15 19 19 15 15 15 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 6 20 6 20 6 20 7 21 7 21 7 21 26 27 26 27 26 27 8 10 8 10 9 11 9 11 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 12 28 12 28 13 29 13 29 12 30 12 30 13 31 13 31 8 28 8 28 10 30 10 30 32 33 34 32 33 34 9 29 9 29 11 31 11 31 35 36 37 35 36 37 29.5131 -137.2734 158.9315 -7.855 -96.7009 96.5126 35.8323 -130.166 -92.5655 101.4362 161.0519 -4.9464 -126.1281 3.5252 1.5776 131.2309 106.0257 -124.3209 176.2033 -2.0431 -16.4951 165.2586 177.5723 -0.802 -15.9768 165.6489 -177.2749 2.6342 1.0317 -179.0592 176.999 -5.1839 -1.2111 176.606 -177.4426 2.4142 0.9826 -179.1607 177.1682 -4.719 -1.1714 176.9415 -0.0952 179.9443 179.9949 0.0344 -0.0984 179.9163 -179.9564 0.0583 0.4651 179.9786 -177.4144 2.0991 0.4865 -179.9229 -177.6824 1.9082 -0.6517 179.3086 179.9472 -0.0925 0.4666 -179.0442 179.8732 0.3624 -126.4278 -6.0909 113.9916 54.1776 174.5145 -65.4029 -0.5866 179.3986 179.8736 -0.1412 0.3917 -179.1967 179.9361 0.3477 -124.2104 -3.9086 116.2333 56.2544 176.5561 -63.302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10142 LenP2D= 31537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00310 0.00724 0.00839 0.00846 0.00978 0.01393 0.01470 0.01490 0.01543 0.01556 0.01564 0.01791 0.01975 0.01980 0.02009 0.02040 0.02045 0.02057 0.02085 0.02087 0.02094 0.02097 0.02116 0.02119 0.02120 0.02122 0.02245 0.07170 0.07173 0.07207 0.07207 0.08074 0.08366 0.10263 0.13705 0.15211 0.15684 0.15833 0.15965 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16015 0.16029 0.16054 0.16376 0.17464 0.21902 0.21988 0.22161 0.22367 0.22969 0.23049 0.24059 0.24471 0.24985 0.24998 0.25220 0.27144 0.28747 0.30643 0.31492 0.32963 0.33597 0.33735 0.33767 0.33811 0.33896 0.34003 0.34114 0.34264 0.34402 0.34796 0.34831 0.34911 0.34949 0.35225 0.35448 0.40946 0.41041 0.41392 0.41490 0.42130 0.42323 0.42373 0.42828 0.43324 0.43503 0.44302 0.44699 0.45089 0.45553 0.45624 0.46145 0.46727 0.50821 0.61846 RFO step: Lambda=-9.49468851D-09. 1 2 0.00175960 0.00000072 0.00000035 0.00000019 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 R34 R35 R36 R37 R38 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.01670 3.30375 3.30150 3.26893 2.68930 1.93243 2.68867 1.93173 1.92717 1.92793 2.68170 2.68565 2.68150 2.68586 2.66733 2.07395 2.66759 2.07386 2.66283 2.07016 2.66224 2.07016 2.67781 2.68234 2.87161 2.67750 2.68263 2.87152 2.07292 2.07293 2.07376 2.07342 2.09034 2.08627 2.09193 2.09070 2.08610 2.09156 2.04448 2.05292 1.97883 1.73658 1.83158 1.78239 2.21631 2.01380 2.04867 2.21350 2.00391 2.05280 2.09460 2.05898 2.04195 2.07849 2.12791 2.07675 2.08141 2.12516 2.07657 2.09916 2.09214 2.09188 2.09888 2.09198 2.09232 2.09087 2.09303 2.09859 2.09166 2.09579 2.09505 2.04961 2.11947 2.11401 2.05004 2.12043 2.11265 2.12073 2.07758 2.08487 2.12083 2.07781 2.08454 2.12915 2.07237 2.08156 2.12832 2.07291 2.08187 1.94691 1.94469 1.94439 1.87989 1.86777 1.87641 1.94650 1.94491 1.94436 1.87939 1.86764 1.87728 0.78904 -2.24840 3.02100 -0.01643 -1.42314 1.82261 0.87573 -2.08796 -1.35059 1.96891 3.05362 0.08993 -2.36062 0.33057 -0.10863 2.58256 1.69633 -1.89567 3.01023 -0.12323 -0.23734 2.91238 3.08590 -0.04495 -0.23798 2.91436 -3.13140 0.00689 0.00229 3.14059 3.12188 -0.05956 -0.01159 3.09016 -3.12738 0.01138 0.00377 -3.14066 3.12005 -0.06144 -0.01083 3.09087 0.00797 -3.13818 -3.13032 0.00671 0.00598 -3.13899 -3.13278 0.00544 0.01110 3.13687 -3.09051 0.03526 0.00851 3.13680 -3.09320 0.03509 -0.00855 3.13762 -3.13583 0.01034 -0.00101 -3.12670 3.12631 0.00062 -2.21453 -0.11287 1.98262 0.94191 3.04356 -1.14413 -0.00833 3.13665 -3.13791 0.00707 0.00107 -3.12715 3.13071 0.00248 -2.16879 -0.06790 2.02883 0.98525 3.08613 -1.10032 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00117 -0.00098 -0.00113 0.00058 0.00098 0.00073 0.00113 0.00044 0.00084 -0.00117 -0.00042 -0.00124 -0.00049 -0.00130 -0.00055 0.00028 0.00028 0.00043 0.00043 -0.00107 -0.00108 -0.00147 -0.00148 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00011 0.00004 0.00011 -0.00007 -0.00007 -0.00006 -0.00006 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00010 0.00004 0.00010 0.00004 -0.00001 0.00000 -0.00007 -0.00007 0.00006 0.00003 0.00002 -0.00002 0.00004 0.00003 0.00005 0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00033 -0.00032 -0.00033 -0.00033 -0.00032 -0.00033 -0.00005 0.00001 -0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00018 0.00018 0.00019 0.00016 0.00015 0.00017 3.01680 3.30373 3.30149 3.26886 2.68929 1.93244 2.68874 1.93173 1.92715 1.92791 2.68170 2.68564 2.68149 2.68583 2.66733 2.07395 2.66759 2.07385 2.66283 2.07016 2.66225 2.07017 2.67780 2.68234 2.87161 2.67750 2.68262 2.87153 2.07292 2.07293 2.07375 2.07342 2.09034 2.08627 2.09193 2.09070 2.08610 2.09156 2.04435 2.05312 1.97862 1.73644 1.83189 1.78240 2.21649 2.01367 2.04863 2.21338 2.00399 2.05277 2.09477 2.05900 2.04205 2.07844 2.12795 2.07677 2.08141 2.12512 2.07661 2.09916 2.09213 2.09189 2.09886 2.09198 2.09234 2.09086 2.09299 2.09864 2.09163 2.09578 2.09509 2.04962 2.11945 2.11402 2.05006 2.12040 2.11266 2.12073 2.07759 2.08486 2.12082 2.07784 2.08452 2.12915 2.07237 2.08155 2.12832 2.07292 2.08188 1.94691 1.94469 1.94440 1.87989 1.86777 1.87640 1.94649 1.94493 1.94436 1.87938 1.86764 1.87728 0.78794 -2.24964 3.01998 -0.01761 -1.42412 1.82148 0.87631 -2.08698 -1.34986 1.97004 3.05406 0.09076 -2.36178 0.33015 -0.10987 2.58207 1.69503 -1.89622 3.01051 -0.12295 -0.23692 2.91281 3.08482 -0.04603 -0.23945 2.91288 -3.13144 0.00687 0.00226 3.14057 3.12192 -0.05946 -0.01154 3.09026 -3.12745 0.01131 0.00371 -3.14072 3.12004 -0.06140 -0.01084 3.09090 0.00796 -3.13817 -3.13035 0.00670 0.00607 -3.13895 -3.13268 0.00548 0.01110 3.13687 -3.09058 0.03519 0.00857 3.13683 -3.09319 0.03507 -0.00851 3.13764 -3.13578 0.01037 -0.00105 -3.12674 3.12627 0.00058 -2.21486 -0.11320 1.98229 0.94158 3.04324 -1.14446 -0.00838 3.13666 -3.13799 0.00705 0.00104 -3.12715 3.13070 0.00251 -2.16860 -0.06772 2.02903 0.98540 3.08629 -1.10015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.005992 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.309181e-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 R34 R35 R36 R37 R38 1 1 1 1 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 17 18 18 18 19 19 19 2 3 4 5 6 20 7 21 26 27 8 10 9 11 14 22 15 23 16 24 17 25 14 16 18 15 17 19 28 29 30 31 32 33 34 35 36 37 1.5964 1.7483 1.7471 1.7298 1.4231 1.0226 1.4228 1.0222 1.0198 1.0202 1.4191 1.4212 1.419 1.4213 1.4115 1.0975 1.4116 1.0974 1.4091 1.0955 1.4088 1.0955 1.417 1.4194 1.5196 1.4169 1.4196 1.5195 1.0969 1.0969 1.0974 1.0972 1.1062 1.104 1.107 1.1064 1.1039 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 6 1 1 7 1 1 26 3 3 8 4 4 9 6 6 14 7 7 15 6 6 16 7 7 17 14 14 16 15 15 17 8 8 12 9 9 13 10 10 12 11 11 13 12 12 12 32 32 33 13 13 13 35 35 36 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 6 20 20 7 21 21 26 27 27 8 10 10 9 11 11 14 22 22 15 23 23 16 24 24 17 25 25 16 18 18 17 19 19 12 28 28 13 29 29 12 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.1399 117.6236 113.3786 99.4989 104.9421 102.1232 126.9854 115.382 117.3799 126.8239 114.8155 117.6165 120.0116 117.9708 116.9948 119.0888 121.9204 118.9892 119.2559 121.7629 118.9784 120.273 119.8705 119.8562 120.2572 119.8615 119.8812 119.7982 119.9219 120.2403 119.843 120.08 120.0374 117.4343 121.437 121.1236 117.4588 121.4915 121.046 121.5091 119.0363 119.4541 121.5148 119.0498 119.4352 121.9913 118.7378 119.2648 121.944 118.7692 119.2825 111.5495 111.4223 111.4056 107.71 107.0156 107.5102 111.5262 111.4354 111.4034 107.6811 107.0079 107.5601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 20 20 1 1 21 21 3 3 10 10 3 3 8 8 4 4 11 11 4 4 9 9 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 16 16 18 18 14 14 18 18 14 14 14 16 16 16 17 17 19 19 15 15 19 19 15 15 15 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 6 20 6 20 6 20 7 21 7 21 7 21 26 27 26 27 26 27 8 10 8 10 9 11 9 11 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 12 28 12 28 13 29 13 29 12 30 12 30 13 31 13 31 8 28 8 28 10 30 10 30 32 33 34 32 33 34 9 29 9 29 11 31 11 31 35 36 37 35 36 45.2084 -128.8238 173.0908 -0.9415 -81.5399 104.4278 50.1756 -119.6314 -77.3828 112.8102 174.9593 5.1524 -135.2534 18.9405 -6.2239 147.97 97.1924 -108.6138 172.4734 -7.0605 -13.5988 166.8673 176.8089 -2.5754 -13.6352 166.9804 -179.4163 0.3947 0.1314 179.9424 178.8705 -3.4127 -0.6638 177.0529 -179.1855 0.652 0.2161 -179.9463 178.7655 -3.5203 -0.6205 177.0937 0.4567 -179.8043 -179.3543 0.3847 0.3425 -179.8511 -179.495 0.3115 0.6363 179.7296 -177.0731 2.0202 0.4876 179.7254 -177.2275 2.0103 -0.4899 179.7722 -179.6697 0.5924 -0.0581 -179.1468 179.1244 0.0357 -126.8832 -6.4673 113.5958 53.9672 174.3831 -65.5538 -0.4774 179.7169 -179.7891 0.4052 0.0615 -179.1726 179.3764 0.1424 -124.2624 -3.8904 116.2436 56.4505 176.8225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 257.1430609999999 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,13,6,7,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.4/rA:37P4O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;;;s8s12;s9s13;s10s12;s11s13;s12;s13;s3;s4;s8;s9;s10;s11;s5;s5;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.482914 0.000000 1.751000 2.753865 0.000000 1.742046 2.769189 2.697978 0.000000 1.757954 2.724408 2.757008 2.701311 0.000000 2.806708 3.274869 1.422979 4.048374 3.679635 0.000000 2.790334 3.315334 3.569643 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-0.0941 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 0 0 0 0 0 257.1430609999999 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,13,6,7,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.4/rA:37P4O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;;;s8s12;s9s13;s10s12;s11s13;s12;s13;s3;s4;s8;s9;s10;s11;s5;s5;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.596368 0.000000 1.748268 2.855001 0.000000 1.747080 2.861288 2.667742 0.000000 1.729841 2.780695 2.758321 2.704448 0.000000 2.841707 3.484441 1.423114 4.064300 3.582164 0.000000 2.838357 3.519942 3.428550 1.422783 4.095744 4.760721 0.000000 4.115557 4.872732 2.450049 5.060532 4.743032 1.419096 5.619222 0.000000 4.117370 4.883922 4.622791 2.451768 5.107559 5.985246 1.418988 6.691074 0.000000 3.235883 3.295536 2.486721 4.804115 3.823435 1.421184 5.561645 2.447132 6.899178 0.000000 3.224225 3.383609 3.603053 2.484629 4.814349 4.682467 1.421296 5.530380 2.447000 5.338183 0.000000 5.539483 5.739318 4.290248 6.918133 5.981619 2.867545 7.554812 2.467987 8.790383 2.473799 7.245969 0.000000 5.533520 5.795607 5.786756 4.289729 6.945273 6.894258 2.867317 7.481164 2.468031 7.709888 2.473096 9.397181 0.000000 5.292522 5.821841 3.745798 6.402416 5.809174 2.454727 6.961523 1.411490 8.070513 2.819532 6.750508 1.417034 8.716594 0.000000 5.291692 5.848241 5.658210 3.746791 6.444299 6.927959 2.454556 7.531232 1.411626 7.844906 2.818978 9.620252 1.416870 8.865992 0.000000 4.642402 4.593512 3.763914 6.199302 5.084387 2.448615 6.913551 2.809290 8.240248 1.409106 6.595702 1.419435 8.913160 2.424087 9.131042 0.000000 4.631998 4.677806 4.860657 3.762552 6.212113 5.842417 2.449000 6.522855 2.809920 6.521617 1.408798 8.239332 1.419586 7.687003 2.424390 7.687801 0.000000 7.022769 7.111392 5.809819 8.433598 7.391247 4.387089 9.052090 3.864710 10.289528 3.865270 8.677756 1.519590 10.793273 2.561893 11.080300 2.560030 9.609553 0.000000 7.015774 7.171352 7.188147 5.809271 8.459550 8.207716 4.386830 8.693422 3.865173 9.009912 3.864058 10.559422 1.519545 9.860773 2.562396 10.140808 2.559144 11.892931 0.000000 2.373776 3.607417 1.022598 2.600858 3.368561 2.099878 3.116864 2.616656 4.115321 3.377602 3.402113 4.833791 5.283411 4.019473 5.084959 4.542423 4.523331 6.331354 6.651746 0.000000 2.365654 3.558622 3.338998 1.022226 2.654061 4.725918 2.101819 5.672504 2.623407 5.470869 3.377663 7.563456 4.838349 7.021770 4.026278 6.855946 4.544654 9.075381 6.336669 3.235978 0.000000 4.415725 5.399791 2.673553 4.998464 5.052816 2.183951 5.444714 1.097485 6.336773 3.444321 5.472862 3.456398 7.158604 2.176953 7.123736 3.906731 6.365148 4.738006 8.330547 2.407728 5.546999 0.000000 4.422374 5.385311 4.983885 2.676476 5.058334 6.391124 2.183718 7.070315 1.097438 7.346242 3.444141 9.237202 3.456538 8.476865 2.177306 8.702918 3.907324 10.750021 4.738835 4.459705 2.416231 6.659168 0.000000 2.831469 2.485224 2.733084 4.525983 3.421945 2.184731 5.326894 3.442006 6.712830 1.095483 5.097887 3.461232 7.553631 3.914238 7.686517 2.177273 6.333942 4.736234 8.880622 3.727271 5.182186 4.353584 7.168821 0.000000 2.814529 2.619432 3.178682 2.732682 4.521208 4.046694 2.186535 5.013934 3.442966 4.491545 1.095483 6.454317 3.459366 6.124286 3.913706 5.709259 2.174823 7.851282 4.733060 3.253471 3.727405 5.160476 4.354909 4.188902 0.000000 2.407716 3.608502 2.811978 3.297092 1.019813 3.446498 4.685423 4.394176 5.617025 3.817532 5.447908 5.670800 7.522221 5.409503 6.968679 4.946485 6.828954 7.044185 9.033734 3.343290 3.170600 4.649333 5.481124 3.667088 5.179546 0.000000 2.385093 2.921841 3.649201 3.368087 1.020218 4.341872 4.712709 5.572597 5.709074 4.298321 5.384779 6.523267 7.523059 6.531556 7.033262 5.486488 6.771865 7.861084 9.025312 4.334520 3.241327 5.981495 5.640274 3.691505 5.036295 1.739364 0.000000 6.249258 6.862398 4.616126 7.219844 6.739750 3.441594 7.708453 2.167624 8.720726 3.916403 7.507257 2.177144 9.299907 1.096944 9.450415 3.423492 8.345593 2.770126 10.369422 4.711939 7.810300 2.490280 9.105221 5.011021 6.959084 6.262716 7.504652 0.000000 6.250892 6.876733 6.607986 4.617986 7.269229 7.898955 3.441562 8.435395 2.167896 8.868313 3.915858 10.601884 2.176795 9.784480 1.096948 10.156010 3.423613 12.063234 2.770722 5.972363 4.720342 7.944294 2.491033 8.728994 5.010510 7.750686 7.847712 10.315965 0.000000 5.247768 4.921935 4.645345 6.898901 5.601437 3.435920 7.632527 3.906586 9.002195 2.162590 7.256552 2.177608 9.626581 3.422220 9.892341 1.097386 8.345350 2.762783 10.840004 5.499018 7.546782 5.004053 9.482210 2.488725 6.295223 5.543428 5.825415 4.336564 10.940528 0.000000 5.234174 5.026417 5.359300 4.643342 6.901223 6.138094 3.436232 6.775760 3.907041 6.686786 2.162512 8.270391 2.177789 7.806991 3.422366 7.733993 1.097208 9.551119 2.761538 5.107298 5.500149 6.702199 5.004467 6.505879 2.485489 7.528976 7.427070 8.449320 4.336473 8.325352 0.000000 7.364571 7.419134 6.304710 8.874281 7.511705 4.904828 9.620920 4.544081 10.883132 4.203971 9.329088 2.183472 11.541197 3.333977 11.761417 2.852636 10.347357 1.106159 12.702842 6.919519 9.445625 5.455520 11.283177 4.952390 8.478201 7.124169 7.874134 3.599921 12.749288 2.760852 10.332411 0.000000 7.668878 7.915381 6.294999 8.959587 8.026101 4.902751 9.538902 4.079613 10.699784 4.652479 9.200856 2.180243 11.190761 2.671014 11.456041 3.474965 10.076070 1.104006 12.248931 6.673763 9.577682 4.758983 11.132780 5.615222 8.452233 7.588825 8.578344 2.419639 12.395721 3.830021 10.032747 1.784768 0.000000 7.435036 7.318246 6.297172 8.856059 7.975328 4.894930 9.360487 4.484751 10.632172 4.246859 8.826352 2.182315 10.910645 3.257516 11.330592 2.926329 9.666156 1.107003 11.929351 6.835049 9.577933 5.373333 11.185130 5.005770 7.939219 7.745064 8.405858 3.478498 12.342012 2.896464 9.483536 1.779244 1.783174 0.000000 7.371238 7.532561 7.302737 6.301054 8.892441 8.186762 4.902908 8.525240 4.533496 9.018069 4.211924 10.347123 2.183288 9.608781 3.320331 10.047918 2.866670 11.611558 1.106352 6.723178 6.917297 8.129758 5.440736 8.995211 4.963315 9.401925 9.524326 10.032783 3.578040 10.772252 2.788061 12.484719 11.903223 11.600867 0.000000 7.667537 7.960382 7.854403 6.295726 8.994121 8.947722 4.902925 9.389416 4.079532 9.831053 4.652458 11.379116 2.180297 10.603519 2.670297 10.994835 3.475668 12.737308 1.103915 7.241389 6.679236 8.936255 4.758978 9.719797 5.613659 9.532080 9.570325 11.071994 2.417595 11.733727 3.830847 13.542793 13.051963 12.829575 1.784522 0.000000 7.407694 7.339930 7.745667 6.298242 8.879526 8.736486 4.895677 9.328707 4.497078 9.400123 4.234611 11.041585 2.182098 10.458465 3.273737 10.524669 2.908074 12.353114 1.106805 7.324275 6.848034 9.068724 5.391209 9.168376 4.985655 9.542421 9.348943 11.027244 3.504853 11.137088 2.863561 13.142093 12.779136 12.317872 1.779152 1.783509 0.000000 0.6350007 0.1505352 0.1342277 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= 220 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10085 LenP2D= 31289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1123.30568226979 -1123.18325724287 0.122425026913 -1123.59722404663 -0.413966803759 -1122.74089279596 0.856331250672 -1123.84414630505 -1.103253509088 -1123.88545435855 -0.041308053500 -1123.89108218787 -0.005627829325 -1123.89155798425 -0.000475796380 -1123.89159488348 -0.000036899229 -1123.89159908180 -0.000004198319 -1123.89165872036 -0.000059638554 -1123.89165920998 -0.000000489623 -1123.89165917303 0.000000036949 -1123.89165948821 -0.000000315183 -1123.89165950946 -0.000000021247 -1123.89165951013 -0.000000000670 -1123.89165951028 -0.000000000153 -1123.89165951034 -0.000000000061 -1123.89165951 18 1.119726193315e+03 -5.620266808981e+03 1.883157012453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68965637e-01 6.01478240e-02 -1.29453260e+00 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 15 8 7 7 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 1 1 1 1 1 0.006351263 0.003616161 -0.129622414 -0.004938598 0.007562356 0.119166149 0.004375106 -0.008509970 0.000382664 0.003498221 0.004771859 -0.000948669 -0.011437184 0.004294912 0.002378427 0.005433902 0.001816435 -0.010145356 -0.003908387 0.004204181 -0.010658147 0.003963922 0.001636315 -0.000321361 -0.002960688 0.002449161 -0.000332741 0.006525423 0.008603506 0.007462720 -0.010569754 0.001822146 0.005585808 -0.006911665 -0.001978161 0.001651704 0.004831363 -0.004969801 0.002275375 -0.002164130 -0.003753645 -0.001902577 0.004197954 0.000049675 -0.001973416 -0.002825037 -0.000618766 0.001307821 0.001659128 -0.002121811 0.001754007 -0.009612796 -0.004061456 0.003489341 0.007825415 -0.006584837 0.004003968 0.000999568 0.007763103 0.007422629 -0.007854115 -0.002424809 0.008691976 0.003753631 -0.001029088 -0.006554824 -0.000536269 0.003744521 -0.006586739 0.001233109 -0.000543536 -0.002954902 -0.000404179 0.001410733 -0.002361381 0.002772406 -0.006063663 -0.003832832 0.008977619 -0.000082722 0.002936141 -0.003016336 -0.003209128 -0.002166855 0.004391846 -0.001188305 -0.001950068 -0.001995294 0.001117704 0.003926071 -0.000234730 -0.002153553 0.003789383 -0.003359916 0.003299838 0.002077304 -0.001025746 -0.002713112 -0.003740025 -0.000844665 -0.002334286 0.004648149 -0.001318966 -0.004569790 0.001935026 0.003087886 0.000405482 -0.003635068 0.002040689 0.000342353 0.004802711 0.129622414 0.017307874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1123.91402819001 -1123.91404461617 -0.000016426160 -1123.91404226109 0.000002355079 -1123.91404487440 -0.000002613302 -1123.91404495098 -0.000000076579 -1123.91404495404 -0.000000003064 -1123.91404495472 -0.000000000678 -1123.91404495474 -0.000000000020 -1123.91404495472 0.000000000016 -1123.91404495 9 1.118807411180e+03 -5.585567915290e+03 1.866323406798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.500674 -18.727917 -14.023492 -14.023227 -14.009826 -9.950902 -9.950000 -9.905236 -9.905087 -9.902576 -9.902025 -9.900629 -9.900198 -9.897829 -9.897507 -9.896446 -9.895120 -9.887073 -9.886935 -6.469859 -4.686102 -4.685982 -4.685677 -0.904810 -0.844282 -0.838461 -0.806154 -0.765359 -0.761609 -0.692255 -0.683869 -0.671047 -0.670421 -0.625126 -0.609825 -0.576409 -0.555421 -0.547932 -0.527922 -0.517340 -0.486867 -0.484519 -0.478148 -0.456071 -0.447122 -0.413348 -0.412758 -0.400902 -0.394516 -0.379131 -0.377812 -0.369686 -0.368695 -0.366952 -0.366884 -0.353840 -0.337975 -0.334944 -0.332701 -0.326375 -0.310855 -0.310232 -0.294885 -0.293772 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1.11759 0.27025 0.36249 0.46669 1.15914 0.83118 0.79498 0.87103 0.97835 1.07041 1.06633 0.30941 0.37665 0.42099 1.15914 0.83140 0.80682 0.81392 1.14187 0.96188 1.03374 0.53101 0.28206 0.36945 1.17442 0.81413 0.76659 0.29654 0.80500 0.87755 0.87576 -0.05685 -0.03915 -0.04131 1.17442 0.81413 0.76657 0.29534 0.84855 0.81270 0.89719 -0.09421 0.05933 -0.09376 1.17434 0.81413 0.74716 0.53257 0.90162 0.86333 0.86303 0.17553 0.14292 0.19958 1.17434 0.81413 0.74681 0.53329 0.88439 0.86007 0.88412 0.10145 0.23270 0.18587 1.17433 0.81410 0.74855 0.54672 0.90195 0.87966 0.85045 0.07861 0.21035 0.15373 1.17433 0.81410 0.74926 0.53841 0.91813 0.84446 0.86936 0.17971 0.14275 0.12552 1.17440 0.81410 0.75541 0.38124 0.87717 0.85488 0.84663 -0.07728 -0.05722 -0.02110 1.17440 0.81410 0.75536 0.38142 0.87833 0.83163 0.86885 -0.11049 0.04600 -0.09143 1.17441 0.81407 0.75341 0.54073 0.89140 0.86565 0.84902 0.12139 0.21665 0.17614 1.17441 0.81407 0.75349 0.54043 0.89850 0.83260 0.87486 0.20088 0.16590 0.14807 1.17440 0.81404 0.75103 0.56196 0.89760 0.85648 0.85443 0.11685 0.12750 0.20673 1.17440 0.81404 0.75129 0.56150 0.88492 0.83859 0.88487 0.04766 0.20231 0.19774 1.17420 0.81433 0.72329 0.72958 0.88049 0.92135 0.92674 0.16174 0.23484 0.24282 1.17420 0.81433 0.72325 0.72977 0.89769 0.90440 0.92662 0.19692 0.19944 0.24269 0.48622 0.15985 0.48617 0.16430 0.51540 0.26526 0.51549 0.26667 0.50966 0.21134 0.51122 0.20947 0.48511 0.15884 0.48314 0.16139 0.51679 0.25565 0.51680 0.25560 0.51595 0.25632 0.51578 0.25531 0.50881 0.26526 0.51146 0.26803 0.50792 0.26077 0.50860 0.26436 0.51152 0.26819 0.50802 0.26096 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 33 34 35 36 37 P O N N 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 H H H H H 1.331821 -0.586601 -0.875450 -0.878466 -0.931281 0.527324 0.519732 -0.414234 -0.417184 -0.358452 -0.356039 0.451775 0.451817 -0.402881 -0.403214 -0.361018 -0.357330 -0.809389 -0.809312 0.353932 0.349531 0.219342 0.217840 0.278997 0.279309 0.356058 0.355472 0.227557 0.227599 0.227733 0.228908 0.225935 0.220509 0.231309 0.227048 0.220289 0.231013 0.00000 -1.39201650e-01 -2.44036252e-02 -1.61154892e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3538 -0.0620 -4.0961 4.1119 -108.0843 -112.0014 -117.6236 -3.2189 -3.2805 -9.7844 4.4855 0.5684 -5.0538 -3.2189 -3.2805 -9.7844 -5.7090 -1.2533 15.4670 -14.4747 -44.0857 15.0318 5.4749 -17.1259 -17.9063 -20.4738 -8264.0191 -1484.7169 -687.6837 -35.9946 -155.4419 -38.3545 61.2784 9.6592 80.8356 -1676.9428 -1524.0517 -382.5427 14.2585 45.1931 -0.6626 0 -1123.914045 5.035E-9 8.631E-6 3.3348271,0.4225772,-3.7574043,-2.393201,-2.4389977,-7.2744845 C01 [X(C14H18N3O1P1)] -0.1392017 -0.0244036 -1.6115489 @ 0.000020540 -0.000010531 -0.000051307 -0.000006332 0.000012714 0.000038240 -0.000016282 0.000007129 -0.000007441 -0.000015591 0.000007963 -0.000013861 -0.000004012 -0.000010284 0.000009613 0.000004825 -0.000005492 0.000012481 0.000014543 -0.000023165 0.000014950 0.000000162 -0.000002248 0.000001992 -0.000006071 -0.000006342 -0.000009486 -0.000003231 0.000002356 -0.000003923 -0.000000290 0.000009929 -0.000000961 0.000002053 0.000003695 0.000001294 -0.000003277 0.000000302 -0.000001176 -0.000001704 0.000001569 0.000003563 0.000003431 -0.000004776 -0.000000147 -0.000000418 0.000006350 0.000000058 0.000001340 -0.000003506 0.000001707 0.000003186 0.000006286 0.000001356 -0.000002928 -0.000000421 -0.000000747 0.000001983 0.000000948 -0.000004311 0.000008806 0.000002894 0.000002280 -0.000001071 -0.000000485 0.000003949 -0.000001032 -0.000007086 -0.000001622 0.000002151 0.000002687 -0.000002633 -0.000002113 0.000002926 -0.000001200 0.000004939 0.000001015 -0.000003701 0.000006588 -0.000001091 -0.000009177 -0.000002525 0.000002527 0.000004829 -0.000000576 -0.000006320 0.000001168 0.000001061 0.000004098 -0.000001231 -0.000000244 0.000001229 -0.000000671 -0.000000543 0.000004890 0.000003360 -0.000003014 0.000005191 0.000004176 -0.000001529 0.000004980 0.000003175 -0.000001253 -0.000002340 0.000002433 -0.000000562 -0.000005257 0.000002229 -0.000001012 -0.000002335 0.000000740 257.1430609999999 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,13,6,7,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.4/rA:37P4O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;;;s8s12;s9s13;s10s12;s11s13;s12;s13;s3;s4;s8;s9;s10;s11;s5;s5;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000266276 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.1430609999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,13,6,7,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.4/rA:37P4O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;;;s8s12;s9s13;s10s12;s11s13;s12;s13;s3;s4;s8;s9;s10;s11;s5;s5;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17764.inp" -scrdir="/scratch/" chk=000266276-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266276 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 31 16 14 14 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 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 0 2 2 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 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 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| 0.000186 0.000056 0.072312 0.028385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.5230711022 234 540 234 73 73 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 37 37 37 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 0 0 0 0 0 257.1430609999999 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,13,6,7,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.4/rA:37P4O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;;;s8s12;s9s13;s10s12;s11s13;s12;s13;s3;s4;s8;s9;s10;s11;s5;s5;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.596368 0.000000 1.748268 2.855001 0.000000 1.747080 2.861288 2.667741 0.000000 1.729841 2.780694 2.758320 2.704448 0.000000 2.841707 3.484441 1.423115 4.064300 3.582164 0.000000 2.838357 3.519942 3.428549 1.422783 4.095743 4.760721 0.000000 4.115557 4.872733 2.450050 5.060532 4.743032 1.419096 5.619222 0.000000 4.117370 4.883922 4.622790 2.451768 5.107558 5.985246 1.418988 6.691074 0.000000 3.235884 3.295536 2.486722 4.804116 3.823435 1.421184 5.561646 2.447132 6.899179 0.000000 3.224224 3.383609 3.603052 2.484629 4.814348 4.682466 1.421296 5.530380 2.447000 5.338183 0.000000 5.539483 5.739318 4.290249 6.918133 5.981620 2.867546 7.554812 2.467987 8.790383 2.473799 7.245969 0.000000 5.533520 5.795607 5.786756 4.289730 6.945273 6.894258 2.867318 7.481164 2.468031 7.709889 2.473096 9.397181 0.000000 5.292522 5.821841 3.745798 6.402416 5.809174 2.454727 6.961523 1.411490 8.070513 2.819531 6.750508 1.417033 8.716594 0.000000 5.291691 5.848241 5.658210 3.746791 6.444299 6.927959 2.454556 7.531232 1.411626 7.844906 2.818978 9.620252 1.416870 8.865993 0.000000 4.642401 4.593511 3.763914 6.199301 5.084387 2.448615 6.913550 2.809291 8.240248 1.409106 6.595701 1.419436 8.913160 2.424087 9.131042 0.000000 4.631998 4.677806 4.860657 3.762552 6.212113 5.842416 2.449001 6.522855 2.809919 6.521618 1.408799 8.239332 1.419585 7.687004 2.424390 7.687801 0.000000 7.022770 7.111392 5.809820 8.433598 7.391248 4.387090 9.052090 3.864711 10.289528 3.865269 8.677756 1.519590 10.793274 2.561894 11.080300 2.560030 9.609553 0.000000 7.015774 7.171352 7.188146 5.809272 8.459550 8.207715 4.386830 8.693421 3.865173 9.009912 3.864059 10.559421 1.519545 9.860773 2.562396 10.140808 2.559143 11.892931 0.000000 2.373776 3.607417 1.022598 2.600858 3.368561 2.099879 3.116864 2.616656 4.115320 3.377603 3.402112 4.833791 5.283411 4.019473 5.084958 4.542423 4.523330 6.331355 6.651745 0.000000 2.365654 3.558622 3.338997 1.022225 2.654061 4.725917 2.101818 5.672503 2.623407 5.470869 3.377662 7.563455 4.838349 7.021770 4.026278 6.855945 4.544653 9.075381 6.336669 3.235977 0.000000 4.415725 5.399791 2.673553 4.998464 5.052816 2.183951 5.444714 1.097484 6.336772 3.444321 5.472861 3.456398 7.158604 2.176954 7.123736 3.906731 6.365147 4.738007 8.330547 2.407727 5.546998 0.000000 4.422374 5.385312 4.983884 2.676476 5.058334 6.391123 2.183717 7.070314 1.097438 7.346242 3.444140 9.237202 3.456538 8.476865 2.177306 8.702918 3.907323 10.750022 4.738835 4.459704 2.416231 6.659168 0.000000 2.831469 2.485224 2.733084 4.525982 3.421944 2.184731 5.326893 3.442006 6.712830 1.095483 5.097886 3.461232 7.553631 3.914238 7.686517 2.177272 6.333942 4.736234 8.880621 3.727271 5.182186 4.353584 7.168821 0.000000 2.814528 2.619433 3.178683 2.732682 4.521208 4.046694 2.186535 5.013935 3.442966 4.491546 1.095483 6.454317 3.459366 6.124286 3.913706 5.709259 2.174823 7.851282 4.733060 3.253471 3.727405 5.160476 4.354909 4.188903 0.000000 2.407717 3.608502 2.811978 3.297092 1.019813 3.446498 4.685423 4.394177 5.617026 3.817533 5.447908 5.670800 7.522222 5.409503 6.968680 4.946485 6.828954 7.044185 9.033734 3.343290 3.170600 4.649333 5.481124 3.667088 5.179547 0.000000 2.385093 2.921841 3.649200 3.368087 1.020218 4.341872 4.712708 5.572598 5.709075 4.298322 5.384779 6.523267 7.523059 6.531556 7.033262 5.486488 6.771865 7.861085 9.025311 4.334520 3.241327 5.981495 5.640275 3.691504 5.036295 1.739365 0.000000 6.249258 6.862398 4.616126 7.219844 6.739749 3.441595 7.708453 2.167623 8.720726 3.916402 7.507257 2.177144 9.299908 1.096944 9.450416 3.423492 8.345593 2.770126 10.369422 4.711940 7.810299 2.490281 9.105221 5.011020 6.959085 6.262717 7.504652 0.000000 6.250892 6.876733 6.607986 4.617986 7.269229 7.898955 3.441562 8.435395 2.167896 8.868314 3.915858 10.601884 2.176795 9.784480 1.096949 10.156010 3.423613 12.063234 2.770722 5.972363 4.720342 7.944294 2.491033 8.728995 5.010510 7.750686 7.847712 10.315965 0.000000 5.247768 4.921934 4.645345 6.898900 5.601436 3.435920 7.632527 3.906586 9.002195 2.162589 7.256551 2.177608 9.626581 3.422219 9.892340 1.097385 8.345350 2.762784 10.840003 5.499018 7.546781 5.004053 9.482209 2.488724 6.295222 5.543428 5.825414 4.336564 10.940528 0.000000 5.234174 5.026418 5.359300 4.643343 6.901223 6.138094 3.436233 6.775761 3.907041 6.686786 2.162513 8.270391 2.177789 7.806992 3.422365 7.733993 1.097209 9.551119 2.761537 5.107298 5.500149 6.702199 5.004467 6.505879 2.485489 7.528977 7.427070 8.449320 4.336473 8.325352 0.000000 7.364571 7.419134 6.304711 8.874281 7.511705 4.904828 9.620920 4.544081 10.883132 4.203970 9.329087 2.183472 11.541197 3.333976 11.761417 2.852636 10.347357 1.106159 12.702841 6.919520 9.445624 5.455519 11.283177 4.952389 8.478201 7.124169 7.874134 3.599921 12.749288 2.760853 10.332411 0.000000 7.668877 7.915381 6.295000 8.959587 8.026101 4.902751 9.538902 4.079613 10.699784 4.652479 9.200856 2.180243 11.190761 2.671013 11.456041 3.474965 10.076070 1.104006 12.248930 6.673763 9.577681 4.758983 11.132779 5.615221 8.452234 7.588825 8.578344 2.419638 12.395721 3.830021 10.032748 1.784768 0.000000 7.435036 7.318246 6.297173 8.856059 7.975328 4.894930 9.360487 4.484752 10.632172 4.246859 8.826352 2.182315 10.910645 3.257516 11.330593 2.926330 9.666156 1.107002 11.929351 6.835050 9.577933 5.373333 11.185130 5.005770 7.939220 7.745064 8.405858 3.478498 12.342013 2.896464 9.483537 1.779244 1.783174 0.000000 7.371238 7.532562 7.302737 6.301055 8.892441 8.186762 4.902909 8.525240 4.533496 9.018069 4.211924 10.347123 2.183288 9.608781 3.320332 10.047917 2.866670 11.611559 1.106352 6.723178 6.917297 8.129757 5.440736 8.995211 4.963315 9.401926 9.524326 10.032783 3.578040 10.772251 2.788060 12.484718 11.903223 11.600867 0.000000 7.667537 7.960383 7.854403 6.295726 8.994120 8.947722 4.902925 9.389416 4.079532 9.831054 4.652459 11.379116 2.180298 10.603520 2.670297 10.994835 3.475668 12.737308 1.103916 7.241388 6.679235 8.936255 4.758977 9.719797 5.613659 9.532080 9.570325 11.071995 2.417594 11.733726 3.830847 13.542793 13.051963 12.829575 1.784523 0.000000 7.407693 7.339930 7.745668 6.298243 8.879526 8.736486 4.895677 9.328707 4.497078 9.400124 4.234611 11.041585 2.182097 10.458466 3.273736 10.524669 2.908074 12.353115 1.106805 7.324275 6.848034 9.068724 5.391208 9.168376 4.985655 9.542421 9.348943 11.027245 3.504852 11.137088 2.863561 13.142093 12.779136 12.317873 1.779152 1.783509 0.000000 C14H18N3OP 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 0 0 0 0 0 257.1430609999999 AuxInfo=1/0/N:18,19,14,16,15,17,8,10,9,11,12,13,6,7,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.4/rA:37P4O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s6;s7;s6;s7;;;s8s12;s9s13;s10s12;s11s13;s12;s13;s3;s4;s8;s9;s10;s11;s5;s5;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6350007 0.1505352 0.1342277 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= 11935 NPrTT= 59792 LenC2= 10085 LenP2D= 31289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1123.33586127395 -1122.99795228519 0.337908988753 -1123.50232324833 -0.504370963134 -1123.84474412569 -0.342420877364 -1123.90884905811 -0.064104932416 -1123.91158651723 -0.002737459123 -1123.91347667632 -0.001890159089 -1123.91380210743 -0.000325431111 -1123.91383042909 -0.000028321657 -1123.91383538218 -0.000004953087 -1123.91409289949 -0.000257517316 -1123.91409215481 0.000000744683 -1123.91409354607 -0.000001391257 -1123.91409371189 -0.000000165820 -1123.91409378929 -0.000000077404 -1123.91409379204 -0.000000002752 -1123.91409379221 -0.000000000167 -1123.91409379220 0.000000000010 -1123.91409379223 -0.000000000030 -1123.91409379 19 1.118807103301e+03 -5.585567712711e+03 1.866323444515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501121. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.43D+02 1.01D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.01D+02 1.84D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.00D-01 6.43D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.19D-04 9.80D-04. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.07D-08 9.93D-06. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.74D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 8.27D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.862 -2.639 176.872 -18.123 -3.496 155.210 420.275 -1.433 315.899 -55.552 -6.932 332.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2568.900S Sun Mar 4 04:54:25 2018 -76.50067 -18.72791 -14.02349 -14.02323 -14.00982 -9.95091 -9.95000 -9.90525 -9.90509 -9.90258 -9.90203 -9.90064 -9.90020 -9.89784 -9.89751 -9.89645 -9.89512 -9.88707 -9.88694 -6.46985 -4.68610 -4.68598 -4.68567 -0.90481 -0.84428 -0.83846 -0.80615 -0.76538 -0.76162 -0.69225 -0.68387 -0.67104 -0.67042 -0.62513 -0.60982 -0.57641 -0.55542 -0.54793 -0.52792 -0.51734 -0.48687 -0.48452 -0.47816 -0.45608 -0.44712 -0.41336 -0.41276 -0.40090 -0.39452 -0.37913 -0.37781 -0.36968 -0.36869 -0.36695 -0.36688 -0.35384 -0.33797 -0.33494 -0.33270 -0.32637 -0.31086 -0.31023 -0.29489 -0.29377 -0.26986 -0.26863 -0.25140 -0.23114 -0.22347 -0.22062 -0.21997 -0.18411 -0.17814 -0.03462 -0.03366 -0.02378 -0.01897 -0.00274 0.03210 0.03380 0.06317 0.07918 0.08859 0.09307 0.09894 0.10248 0.10564 0.10908 0.11259 0.11830 0.13629 0.13993 0.14337 0.15600 0.15759 0.15918 0.16084 0.16668 0.16712 0.18556 0.18568 0.18734 0.19126 0.21002 0.21367 0.21458 0.22927 0.24131 0.24561 0.25312 0.25373 0.26941 0.27249 0.28920 0.29639 0.29938 0.30503 0.31593 0.32225 0.32942 0.33679 0.34399 0.34930 0.35292 0.35681 0.35964 0.36268 0.36473 0.36829 0.38262 0.38737 0.39786 0.40194 0.40346 0.41000 0.41215 0.41365 0.42058 0.42281 0.43139 0.43206 0.44214 0.44377 0.44514 0.45218 0.46549 0.48816 0.50062 0.50459 0.51539 0.52327 0.53006 0.54034 0.54850 0.57154 0.59088 0.62696 0.63205 0.63398 0.63707 0.64074 0.65577 0.66116 0.66762 0.69492 0.70957 0.73661 0.74252 0.75368 0.75833 0.78719 0.81382 0.81754 0.83701 0.86760 0.88131 0.89342 0.90084 0.90325 0.92364 0.93679 0.94418 0.94988 0.95594 0.96948 0.98863 0.99168 1.02496 1.03208 1.04381 1.05158 1.07085 1.07179 1.08677 1.10177 1.10331 1.10993 1.17834 1.19102 1.20649 1.24053 1.25870 1.28062 1.28530 1.33883 1.35640 1.40919 1.47442 1.48278 1.48779 1.62970 4.68913 4.72920 4.78461 6.32826 22.29254 22.29274 22.54476 22.54946 22.58150 22.58178 22.61740 22.61780 22.66267 22.66286 22.70957 22.71039 22.78759 22.78857 31.42740 31.51522 31.54044 41.52940 166.69839 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 33 34 35 36 37 P O N N 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 H H H H H 1.331694 -0.586570 -0.875605 -0.878390 -0.931201 0.527586 0.519834 -0.414292 -0.417062 -0.358433 -0.356179 0.451733 0.451843 -0.402942 -0.403230 -0.360990 -0.357456 -0.809320 -0.809267 0.353952 0.349518 0.219349 0.217836 0.278935 0.279272 0.356048 0.355472 0.227558 0.227612 0.227730 0.228909 0.225929 0.220492 0.231296 0.227046 0.220284 0.231007 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 P O N N N C C C C C C C C C C C C C C 1.331694 -0.586570 -0.521653 -0.528872 -0.219682 0.527586 0.519834 -0.194943 -0.199226 -0.079497 -0.076908 0.451733 0.451843 -0.175384 -0.175617 -0.133260 -0.128547 -0.131603 -0.130930 0.00000 -1.30862969e-01 3.34546291e-01 -1.57720105e+00 2.75862489e+02 -2.63906881e+00 1.76871635e+02 -1.81227987e+01 -3.49621090e+00 1.55210266e+02 -53.4975 -5.9961 0.0007 0.0016 0.0020 2.2421 9.0604 13.0639 20.8521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -53.4330 13.0549 20.2405 25.5638 28.2530 44.6613 91.7601 93.6150 123.4735 134.0428 191.1279 202.8686 230.4121 243.5654 273.1806 303.3611 333.9174 341.6975 348.0297 365.5027 387.9760 404.1393 405.5107 424.6995 453.5101 480.2475 511.8029 518.5598 522.7629 545.0042 565.4390 631.5869 634.6933 710.7204 714.0679 720.7199 737.4267 775.7979 801.7574 814.3438 819.2685 823.4600 833.0975 839.7372 879.2193 880.4889 936.4601 937.5307 949.9279 963.4566 966.0397 985.5417 986.8557 1008.4104 1008.5163 1046.1262 1046.8240 1068.9217 1128.2563 1129.1137 1195.7174 1196.8608 1223.7931 1224.1070 1248.6144 1253.8423 1304.5392 1311.0679 1334.8082 1339.0115 1394.1148 1395.7185 1399.7746 1400.7058 1433.2882 1435.7614 1469.9090 1470.4305 1478.4649 1479.2897 1509.8865 1515.4502 1565.1030 1588.5215 1589.7357 1630.2008 1633.0933 2972.7435 2973.0310 3049.8724 3049.9492 3078.6480 3079.2928 3110.6619 3111.1041 3119.9582 3121.7686 3135.5650 3135.9683 3147.3407 3148.9902 3525.2031 3546.8537 3552.1343 3673.1585 1.0242 3.8733 1.3996 2.2897 3.4157 4.5903 4.8528 5.1558 4.1346 3.7112 2.7927 4.0355 4.7758 5.2021 3.2735 2.7200 3.3749 3.0874 2.5561 2.7791 3.6902 2.9021 3.0125 4.5400 1.2527 1.3854 2.1579 2.7021 4.1864 3.4771 1.4311 6.9060 6.8096 3.5729 2.9117 3.8312 4.5660 4.9582 4.4256 1.9812 1.5360 2.1330 1.3917 1.6163 5.0055 4.5199 1.3404 1.3483 1.6526 1.3649 1.3578 1.4063 1.4063 2.8605 2.8545 1.5324 1.5308 4.8414 1.2997 1.3022 1.1112 1.1146 2.4229 2.4248 2.2429 2.1429 1.6940 1.6067 1.8979 2.2592 2.0249 1.4838 1.6213 2.2201 2.2049 2.0337 1.0467 1.0464 1.1302 1.1246 2.7737 2.8685 1.1091 5.7825 5.5506 6.3733 6.3667 1.0372 1.0372 1.0976 1.0975 1.0987 1.0986 1.0872 1.0871 1.0889 1.0887 1.0964 1.0963 1.0966 1.0965 1.0445 1.0761 1.0759 1.1019 0.0017 0.0004 0.0003 0.0009 0.0016 0.0054 0.0241 0.0266 0.0371 0.0393 0.0601 0.0979 0.1494 0.1818 0.1439 0.1475 0.2217 0.2124 0.1824 0.2187 0.3273 0.2793 0.2919 0.4825 0.1518 0.1883 0.3330 0.4281 0.6741 0.6085 0.2696 1.6231 1.6162 1.0633 0.8747 1.1725 1.4629 1.7582 1.6761 0.7741 0.6074 0.8522 0.5691 0.6715 2.2798 2.0645 0.6926 0.6983 0.8786 0.7465 0.7466 0.8048 0.8069 1.7138 1.7106 0.9881 0.9884 3.2592 0.9748 0.9781 0.9360 0.9407 2.1380 2.1407 2.0602 1.9849 1.6986 1.6272 1.9923 2.3866 2.3188 1.7030 1.8717 2.5664 2.6687 2.4700 1.3325 1.3330 1.4555 1.4500 3.7256 3.8814 1.6007 8.5970 8.2650 9.9792 10.0044 5.4004 5.4012 6.0155 6.0148 6.1356 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