Gaussian 09 GINC-KIMIK2024 CBGUSER 000250356 EM64L-G09RevD.01 10-Feb-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 289.6290999999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,19,7,6,8,20,18,21,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:33ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s2s5;s18;s1s19;s3s4s20;s9;s10;s11;s12;s13;s14;s5;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1873.inp" -scrdir="/scratch/" chk=000250356.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 000250356 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 18 21 33 21 8 18 28 7 9 10 13 14 11 12 11 22 12 23 24 25 15 26 16 27 17 29 17 30 31 19 20 32 21 1.7051 1.213 1.3668 1.0013 1.2078 1.4356 1.4025 1.024 1.4783 1.4048 1.4036 1.4042 1.4042 1.4108 1.4044 1.3932 1.0907 1.3947 1.0913 1.0874 1.0956 1.3971 1.0886 1.3971 1.0888 1.3987 1.0888 1.3987 1.0889 1.0881 1.5021 1.3346 1.1026 1.4918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 8 8 18 7 7 9 6 6 13 5 5 11 6 6 11 6 6 12 8 8 9 8 8 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 2 2 5 18 18 20 1 1 19 3 3 4 3 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 19 19 19 20 20 20 21 21 21 33 18 28 28 9 10 10 13 14 14 11 12 12 11 22 22 12 23 23 9 24 24 10 25 25 15 26 26 16 27 27 17 29 29 17 30 30 16 31 31 5 19 19 20 32 32 19 21 21 4 20 20 112.2148 125.6731 115.6042 118.6753 120.2426 120.3657 119.3918 120.159 120.1165 119.7245 117.0868 122.5157 120.397 120.5815 119.7069 119.7106 120.7776 119.7672 119.454 119.4694 120.9339 119.5967 119.3824 120.67 119.9475 119.9825 119.9087 120.1066 119.9824 119.9013 120.1151 120.2126 119.8364 119.951 120.2131 119.8304 119.9566 119.8847 120.06 120.0553 124.5317 121.6257 113.8035 124.7803 113.4724 121.6518 122.6378 116.2442 121.118 121.2189 111.0563 127.7248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 18 18 28 28 8 8 28 28 9 9 10 10 7 7 10 10 7 7 9 9 6 6 14 14 6 6 13 13 5 5 12 12 5 5 11 11 6 6 22 22 6 6 23 23 7 7 26 26 7 7 27 27 13 13 29 29 14 14 30 30 2 2 5 5 18 18 32 32 1 1 19 19 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 8 8 8 8 18 18 18 18 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 20 11 12 11 12 2 19 2 19 13 14 13 14 11 22 11 22 12 23 12 23 15 26 15 26 16 27 16 27 9 24 9 24 10 25 10 25 8 24 8 24 8 25 8 25 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 20 32 20 32 1 21 1 21 3 4 3 4 -0.6699 179.3546 179.5522 -0.7031 2.1019 -178.1533 0.4307 178.1807 177.8099 -4.4402 -56.8889 123.1246 123.1246 -56.8619 -179.8466 -0.2344 0.14 179.7522 -179.9863 -0.3924 0.0271 179.621 -179.9475 -0.4798 0.0391 179.5067 -179.9239 -0.3196 0.0896 179.6939 179.7379 -0.2021 -0.0126 -179.9526 -179.5602 0.5577 0.1764 -179.7058 -0.1465 179.7943 -179.7587 0.1821 -0.1836 179.6994 -179.7788 0.1043 -0.1264 179.7923 -179.593 0.3257 -0.1316 179.857 -179.735 0.2535 0.0849 -179.954 -179.8337 0.1274 0.0445 -179.9166 -179.944 0.0948 -118.6168 57.8673 63.56 -119.9558 -3.618 176.3538 -179.8291 0.1426 11.7184 -168.2552 -168.2551 11.7713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 61202 LenC2= 9386 LenP2D= 29787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.57D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00662 0.00909 0.01047 0.01449 0.01680 0.01721 0.01732 0.01772 0.01799 0.01995 0.02026 0.02045 0.02055 0.02065 0.02083 0.02086 0.02091 0.02102 0.02106 0.02112 0.02114 0.02119 0.02119 0.02123 0.02130 0.02137 0.02968 0.04265 0.06067 0.14044 0.15626 0.15988 0.15991 0.15993 0.15999 0.16000 0.16000 0.16007 0.16011 0.16156 0.16224 0.21499 0.21939 0.22001 0.22045 0.22482 0.23023 0.23182 0.23615 0.24186 0.24994 0.25002 0.25035 0.25102 0.25725 0.25884 0.29173 0.31781 0.32799 0.33403 0.34290 0.34670 0.34738 0.34870 0.34938 0.34946 0.34965 0.35028 0.35110 0.35904 0.36212 0.40983 0.41296 0.41604 0.41814 0.43229 0.43698 0.44623 0.44745 0.45170 0.45592 0.45676 0.45900 0.46353 0.47342 0.48147 0.49368 0.52285 0.56585 0.75913 0.88790 0.99932 RFO step: Lambda=-1.37474650D-08. 1 2 0.00075016 0.00000073 0.00000064 0.00000038 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.45298 2.40921 2.62568 1.88069 2.36893 2.68415 2.62657 1.93972 2.81439 2.69046 2.68704 2.68970 2.68962 2.68898 2.68732 2.65278 2.06956 2.65966 2.07010 2.07392 2.06145 2.66598 2.07117 2.66600 2.07091 2.67279 2.07081 2.67287 2.07071 2.07025 2.82742 2.57852 2.07691 2.82750 1.90538 2.23400 2.01668 2.03250 2.11545 2.11948 2.04826 2.11147 2.11186 2.05985 2.04318 2.16076 2.07924 2.11626 2.08918 2.07724 2.13436 2.08310 2.06524 2.10402 2.09126 2.08785 2.08424 2.08393 2.11497 2.11221 2.08774 2.08268 2.11209 2.08696 2.08365 2.09958 2.08913 2.09442 2.09969 2.08873 2.09472 2.08294 2.10010 2.10015 2.16515 2.05860 2.05944 2.35659 1.93617 1.99041 2.16576 2.02502 2.09240 2.14898 1.97542 2.15878 0.00007 3.14053 -3.13521 0.00760 0.00947 -3.13091 0.00209 -3.13849 3.14058 -0.00001 -0.56029 2.58249 2.58048 -0.55992 3.14069 -0.03556 -0.00011 3.10682 -3.14127 -0.03383 -0.00046 3.10698 -3.14087 -0.03522 -0.00043 3.10522 3.13961 -0.03563 -0.00083 3.10712 -3.13986 0.01342 0.00058 -3.12933 3.13922 0.00810 -0.00113 -3.13225 0.00005 3.12997 -3.10712 0.02281 0.00110 3.13202 -3.10668 0.02425 0.00112 3.13155 -3.10463 0.02580 0.00140 3.13254 -3.10661 0.02454 -0.00055 3.14075 -3.13094 0.01036 -0.00069 3.14119 -3.13180 0.01008 -3.12578 0.01046 0.01487 -3.13208 -0.00598 3.13511 3.14109 -0.00101 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-0.00048 -0.00057 -0.00048 -0.00009 -0.00005 0.00003 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00012 0.00000 0.00001 0.00009 0.00001 -0.00002 0.00007 -0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00004 0.00006 -0.00010 0.00006 -0.00007 0.00001 0.00001 0.00006 -0.00008 0.00009 -0.00011 0.00003 -0.00003 0.00004 -0.00029 -0.00042 -0.00040 -0.00053 0.00023 0.00042 0.00034 0.00053 0.00004 0.00012 0.00008 0.00017 -0.00005 -0.00005 -0.00010 -0.00010 0.00005 0.00009 0.00009 0.00013 0.00008 0.00009 0.00000 0.00001 -0.00008 -0.00004 0.00001 0.00005 -0.00004 0.00000 0.00008 0.00012 0.00005 0.00008 -0.00008 -0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00005 -0.00008 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00002 -0.00005 -0.00007 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00117 -0.00098 -0.00135 -0.00116 0.00014 0.00018 -0.00006 -0.00002 -0.00095 -0.00088 -0.00099 -0.00092 3.45288 2.40916 2.62571 1.88069 2.36895 2.68411 2.62659 1.93972 2.81438 2.69048 2.68703 2.68971 2.68963 2.68900 2.68732 2.65278 2.06956 2.65969 2.07011 2.07394 2.06145 2.66600 2.07118 2.66602 2.07093 2.67279 2.07082 2.67288 2.07071 2.07026 2.82754 2.57852 2.07692 2.82759 1.90539 2.23398 2.01675 2.03245 2.11548 2.11946 2.04825 2.11148 2.11186 2.05985 2.04321 2.16076 2.07922 2.11625 2.08920 2.07723 2.13437 2.08310 2.06522 2.10405 2.09125 2.08783 2.08424 2.08397 2.11492 2.11222 2.08774 2.08267 2.11210 2.08695 2.08365 2.09958 2.08910 2.09445 2.09969 2.08870 2.09474 2.08293 2.10010 2.10015 2.16519 2.05866 2.05933 2.35665 1.93610 1.99042 2.16578 2.02509 2.09232 2.14907 1.97531 2.15881 0.00003 3.14057 -3.13550 0.00718 0.00907 -3.13143 0.00232 -3.13807 3.14092 0.00052 -0.56026 2.58261 2.58057 -0.55975 3.14064 -0.03561 -0.00021 3.10672 -3.14122 -0.03374 -0.00037 3.10711 -3.14078 -0.03512 -0.00043 3.10523 3.13953 -0.03567 -0.00082 3.10716 -3.13990 0.01342 0.00066 -3.12920 3.13927 0.00819 -0.00121 -3.13230 0.00006 3.12994 -3.10710 0.02278 0.00109 3.13198 -3.10673 0.02417 0.00112 3.13151 -3.10464 0.02575 0.00139 3.13252 -3.10666 0.02447 -0.00055 3.14073 -3.13091 0.01037 -0.00069 3.14121 -3.13178 0.01012 -3.12695 0.00947 0.01352 -3.13324 -0.00585 3.13529 3.14103 -0.00102 0.00701 -3.13565 -3.13416 0.00637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.004580 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.072436e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 18 21 33 21 8 18 28 7 9 10 13 14 11 12 11 22 12 23 24 25 15 26 16 27 17 29 17 30 31 19 20 32 21 1.8272 1.2749 1.3895 0.9952 1.2536 1.4204 1.3899 1.0265 1.4893 1.4237 1.4219 1.4233 1.4233 1.4229 1.4221 1.4038 1.0952 1.4074 1.0954 1.0975 1.0909 1.4108 1.096 1.4108 1.0959 1.4144 1.0958 1.4144 1.0958 1.0955 1.4962 1.3645 1.0991 1.4962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 8 8 18 7 7 9 6 6 13 5 5 11 6 6 11 6 6 12 8 8 9 8 8 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 2 2 5 18 18 20 1 1 19 3 3 4 3 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 19 19 19 20 20 20 21 21 21 33 18 28 28 9 10 10 13 14 14 11 12 12 11 22 22 12 23 23 9 24 24 10 25 25 15 26 26 16 27 27 17 29 29 17 30 30 16 31 31 5 19 19 20 32 32 19 21 21 4 20 20 109.1704 127.9989 115.5474 116.4534 121.2065 121.4371 117.3564 120.9784 121.0006 118.021 117.0658 123.8024 119.1318 121.2525 119.7013 119.017 122.2898 119.3529 118.3294 120.5514 119.8202 119.625 119.418 119.4005 121.1786 121.021 119.6186 119.3288 121.0139 119.5741 119.3843 120.2969 119.6983 120.0017 120.3034 119.6754 120.0185 119.3437 120.3267 120.3296 124.054 117.9489 117.997 135.0229 110.9345 114.042 124.0892 116.0254 119.8854 123.1275 113.1832 123.6892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 18 18 28 28 8 8 28 28 9 9 10 10 7 7 10 10 7 7 9 9 6 6 14 14 6 6 13 13 5 5 12 12 5 5 11 11 6 6 22 22 6 6 23 23 7 7 26 26 7 7 27 27 13 13 29 29 14 14 30 30 2 2 5 5 18 18 32 32 1 1 19 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 21 21 8 8 8 8 18 18 18 18 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 20 11 12 11 12 2 19 2 19 13 14 13 14 11 22 11 22 12 23 12 23 15 26 15 26 16 27 16 27 9 24 9 24 10 25 10 25 8 24 8 24 8 25 8 25 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 20 32 20 32 1 21 1 21 3 4 3 0.0038 179.9391 -179.634 0.4356 0.5427 -179.3876 0.1199 -179.8224 179.9418 -0.0005 -32.1024 147.9659 147.8508 -32.081 179.9485 -2.0375 -0.0065 178.0075 -179.9815 -1.9383 -0.0266 178.0166 -179.9585 -2.0178 -0.0247 177.9159 179.8864 -2.0416 -0.0473 178.0247 -179.9005 0.7691 0.0333 -179.2972 179.8642 0.4642 -0.0648 -179.4648 0.0026 179.3343 -178.0246 1.3071 0.0627 179.4518 -177.9997 1.3894 0.0644 179.4245 -177.8821 1.478 0.0801 179.4816 -177.9955 1.406 -0.0318 179.9515 -179.3899 0.5933 -0.0397 179.9771 -179.4392 0.5776 -179.0939 0.5991 0.8519 -179.4551 -0.3427 179.6284 179.9713 -0.0576 0.4559 -179.6093 -179.5174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.6290999999998 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,19,7,6,8,20,18,21,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:33ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s2s5;s18;s1s19;s3s4s20;s9;s10;s11;s12;s13;s14;s5;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.006564 0.000000 2.763333 5.672063 0.000000 3.875757 5.185399 2.244608 0.000000 3.203085 2.316676 5.353362 5.153136 0.000000 6.834483 5.232555 9.401221 9.388563 4.236427 0.000000 8.238265 6.603918 10.846948 10.866534 5.714602 1.478312 0.000000 4.314787 2.932023 6.701398 6.587616 1.435577 2.801971 4.280283 0.000000 6.162004 5.287010 8.687334 8.748340 3.710360 1.404790 2.500154 2.421783 0.000000 6.419026 4.158943 8.903425 8.780557 3.750449 1.403561 2.500638 2.416474 2.424616 0.000000 4.901618 4.322459 7.339932 7.369577 2.428088 2.430162 3.781793 1.410791 1.393150 2.802511 0.000000 5.221612 2.819535 7.594724 7.407381 2.490114 2.432765 3.784825 1.404398 2.806773 1.394651 2.442889 0.000000 8.689421 7.568096 11.384890 11.643766 6.529075 2.498573 1.404169 5.132392 3.113961 3.594251 4.439495 4.792781 0.000000 9.297498 7.173233 11.817271 11.626152 6.537770 2.498065 1.404197 5.129743 3.593574 3.114436 4.788787 4.441160 2.428734 0.000000 10.074669 8.864565 12.777967 13.032558 7.906255 3.779735 2.425787 6.497257 4.441316 4.789239 5.799174 6.073365 1.397133 2.798625 0.000000 10.602131 8.531543 13.163532 13.016793 7.913357 3.779368 2.425777 6.495135 4.788158 4.442199 6.069411 5.801223 2.798619 1.397094 2.421164 0.000000 10.953848 9.294242 13.607252 13.668753 8.517148 4.280988 2.802676 7.082957 5.134073 5.135299 6.497602 6.500793 2.423814 2.423814 1.398657 1.398688 0.000000 3.118814 1.212977 4.859107 4.436358 1.402495 5.210487 6.665888 2.525100 4.940018 4.401071 3.758148 3.008732 7.555025 7.369057 8.909847 8.753438 9.444662 0.000000 2.672729 2.374563 3.595683 2.934348 2.433913 6.592826 8.065093 3.814719 6.143933 5.876917 4.838727 4.491828 8.908089 8.794778 10.282156 10.184552 10.860800 1.502128 0.000000 1.705139 3.429284 2.357668 2.426729 3.098650 7.256850 8.726091 4.489130 6.659552 6.671046 5.311951 5.325401 9.408838 9.601543 10.802919 10.970718 11.518027 2.514922 1.334635 0.000000 2.717059 4.707464 1.366805 1.207813 4.508621 8.708487 10.180991 5.926026 8.050956 8.138327 6.678152 6.782915 10.860963 11.040987 12.256939 12.416246 12.976353 3.882535 2.462605 1.491752 0.000000 6.814389 6.323808 9.311587 9.447600 4.580119 2.163699 2.710004 3.411477 1.090679 3.412994 2.153280 3.897442 2.962288 3.805638 4.157370 4.792032 4.938720 5.885697 6.989950 7.406824 8.742746 0.000000 7.220506 4.585000 9.665167 9.500037 4.637541 2.163793 2.712636 3.404790 3.414219 1.091347 3.893848 2.152428 3.807840 2.965722 4.795110 4.161287 4.942657 5.067214 6.568079 7.423299 8.883880 4.315087 0.000000 4.655912 4.850571 6.955624 7.059010 2.646091 3.411640 4.648320 2.179454 2.149362 3.889893 1.087414 3.432431 5.149009 5.677929 6.474937 6.900956 7.245902 4.048394 4.839247 5.121289 6.368252 2.470778 4.981225 0.000000 5.234042 2.106761 7.421287 7.125401 2.748074 3.423388 4.660798 2.177731 3.902388 2.161265 3.439366 1.095634 5.690841 5.160169 6.914019 6.486350 7.258483 2.714251 4.200238 5.142406 6.558109 4.993054 2.478241 4.344852 0.000000 8.085414 7.446195 10.810003 11.253426 6.251702 2.710417 2.163583 4.940524 2.965954 3.805778 4.158437 4.799044 1.088597 3.415443 2.159360 3.887198 3.410399 7.327606 8.607956 8.964857 10.397408 2.741207 4.196218 4.749583 5.728991 0.000000 9.209818 6.719325 11.605439 11.220551 6.267490 2.709522 2.163718 4.935449 3.805946 2.964920 4.794918 4.157824 3.415611 1.088827 3.887444 2.159606 3.410679 6.984435 8.398969 9.321224 10.728990 4.196106 2.742396 5.716949 4.757791 4.315246 0.000000 2.880780 3.203684 4.929771 4.837123 1.023977 4.742828 6.195295 2.092829 3.932119 4.509028 2.542641 3.372511 6.899863 7.094903 8.282978 8.445330 8.972200 2.096128 2.546463 2.878898 4.166480 4.618158 5.476275 2.314938 3.753938 6.528885 6.888484 0.000000 10.564103 9.662565 13.293555 13.696414 8.628011 4.653355 3.411965 7.255436 5.159472 5.684885 6.483779 6.913449 2.156676 3.887455 1.088834 3.407947 2.159270 9.663452 11.000224 11.423017 12.864806 4.756340 5.722038 7.067262 7.763434 2.484914 4.976277 8.942319 0.000000 11.445843 9.114374 13.946866 13.669636 8.639544 4.652835 3.411986 7.252046 5.683993 5.160029 6.909254 6.484911 3.887521 2.156635 3.408047 1.088903 2.159416 9.406025 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0.24250 0.18904 1.17439 0.81412 0.75599 0.50867 0.92518 0.75543 0.94011 0.00548 0.24251 0.10400 1.17439 0.81412 0.75597 0.50932 0.92852 0.75468 0.93745 0.03120 0.24284 0.07830 1.17439 0.81415 0.75551 0.51944 0.94328 0.76052 0.91745 0.14840 0.24170 -0.03099 1.17443 0.81407 0.78869 0.24017 0.90313 0.83588 0.79162 0.05861 0.08437 0.13048 1.17436 0.81393 0.75419 0.53625 0.91168 0.75032 0.95244 0.10188 0.20191 0.08478 1.17435 0.81394 0.75885 0.55954 0.89628 0.85627 0.86293 0.11240 0.25047 -0.08217 1.17453 0.81395 0.80801 0.13082 0.90643 0.77041 0.81290 0.10580 0.14418 0.09258 0.51746 0.23014 0.51677 0.22939 0.51928 0.25114 0.50380 0.19073 0.51895 0.23051 0.51868 0.22945 0.49285 0.18412 0.51946 0.25038 0.51938 0.25004 0.51949 0.24712 0.49848 0.21731 0.46542 0.13969 -0.2694 -2.5013 -1.9408 3.1774 -107.1667 -130.0063 -125.9836 -6.0444 -10.1194 3.1097 13.8855 -8.9541 -4.9314 -6.0444 -10.1194 3.1097 -14.2443 14.3668 31.0675 -8.3836 10.4396 -76.8133 -54.7306 3.7205 0.1035 6.2970 -12055.0778 -454.5413 -919.3525 142.1696 -622.6239 209.2686 -74.0155 179.9347 -97.0146 -2640.9013 -2443.3664 -245.6117 101.0814 11.4313 50.3461 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 0 289.6290999999998 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,19,7,6,8,20,18,21,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:33ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s2s5;s18;s1s19;s3s4s20;s9;s10;s11;s12;s13;s14;s5;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738950 0.000000 2.868274 6.046840 0.000000 4.021097 4.928750 2.325047 0.000000 3.164202 2.354107 5.437388 5.288251 0.000000 6.978897 5.357349 9.615631 9.549729 4.284209 0.000000 8.404277 6.743708 11.082747 11.036901 5.773317 1.489309 0.000000 4.361172 2.978960 6.821242 6.690280 1.420390 2.865748 4.355055 0.000000 5.963937 5.372138 8.730762 8.971989 3.723361 1.423728 2.538162 2.454819 0.000000 6.803965 4.260378 9.206938 8.817320 3.771041 1.421922 2.539470 2.443214 2.430929 0.000000 4.585927 4.380283 7.330343 7.600990 2.425198 2.464027 3.829889 1.422949 1.403790 2.806140 0.000000 5.646465 2.901979 7.896994 7.416703 2.507437 2.478079 3.841830 1.422069 2.828999 1.407431 2.453009 0.000000 8.936653 7.835618 11.709212 11.878521 6.606044 2.534968 1.423328 5.232878 3.035384 3.774984 4.415027 4.966488 0.000000 9.445385 7.231921 12.027876 11.785195 6.632955 2.535212 1.423288 5.231416 3.775159 3.039294 4.953732 4.423629 2.440295 0.000000 10.334089 9.135186 13.116045 13.276377 7.999236 3.832516 2.466944 6.612940 4.422217 4.960461 5.813414 6.244388 1.410778 2.819428 0.000000 10.777446 8.622437 13.401546 13.192852 8.021474 3.832624 2.466832 6.611754 4.959706 4.425809 6.232754 5.821480 2.819263 1.410789 2.441672 0.000000 11.186371 9.491484 13.911317 13.891855 8.630954 4.347130 2.857821 7.212871 5.228830 5.231116 6.602272 6.612016 2.450310 2.450437 1.414378 1.414422 0.000000 3.477029 1.274900 5.049282 4.348287 1.389923 5.292589 6.762634 2.525917 4.969395 4.470605 3.758731 3.068459 7.716880 7.455876 9.082914 8.862002 9.600024 0.000000 2.827630 2.377404 3.669926 2.874900 2.474464 6.687412 8.171660 3.841500 6.197269 5.948795 4.873858 4.553876 9.054759 8.916370 10.442307 10.322406 11.023528 1.496207 0.000000 1.827236 3.705110 2.409603 2.427149 3.125014 7.393206 8.879008 4.541396 6.667808 6.862333 5.272993 5.521242 9.625630 9.749320 11.032481 11.140646 11.732632 2.643643 1.364495 0.000000 2.824311 4.813411 1.389450 1.253585 4.604879 8.882838 10.370006 6.024688 8.160925 8.307626 6.763613 6.942467 11.118462 11.219020 12.526098 12.615508 13.225099 3.947673 2.476923 1.496247 0.000000 6.412004 6.403207 9.254085 9.717877 4.583626 2.184375 2.757212 3.439650 1.095162 3.429915 2.159046 3.923711 2.767676 4.070247 4.062114 5.041415 5.046023 5.900171 7.028635 7.347760 8.820590 0.000000 7.766909 4.680416 10.048604 9.466005 4.656082 2.179207 2.754093 3.427265 3.428176 1.095448 3.901165 2.155024 4.066602 2.766957 5.038509 4.061572 5.044357 5.142026 6.638137 7.664958 9.066062 4.343975 0.000000 3.934561 4.891753 6.779591 7.371931 2.633665 3.452908 4.704556 2.186864 2.167531 3.903556 1.097471 3.449029 5.078614 5.895610 6.451621 7.113195 7.358897 4.021200 4.853076 4.960886 6.404079 2.477621 4.998632 0.000000 5.886430 2.188117 7.821191 7.025051 2.757412 3.467301 4.720337 2.176094 3.919826 2.181874 3.440165 1.090874 5.910077 5.095384 7.128133 6.468018 7.374736 2.785158 4.258651 5.411783 6.728617 5.014531 2.492317 4.349013 0.000000 8.385293 7.795206 11.188899 11.525507 6.327850 2.751007 2.183825 5.044897 2.763435 4.063588 4.050091 5.044589 1.096018 3.437349 2.169402 3.914826 3.437784 7.524133 8.770602 9.216938 10.694329 2.275574 4.566180 4.541275 6.049578 0.000000 9.317442 6.685756 11.770214 11.354578 6.376627 2.750591 2.183191 5.041448 4.064838 2.767670 5.030244 4.055195 3.436951 1.095879 3.914904 2.169899 3.438171 7.043609 8.516031 9.443166 10.877696 4.570268 2.275255 6.036311 4.557144 4.349547 0.000000 2.281065 3.234317 4.839576 5.116561 1.026458 4.781162 6.243582 2.080540 3.934889 4.523713 2.533595 3.389306 6.919126 7.224446 8.325086 8.580741 9.074451 2.063154 2.581056 2.746230 4.231997 4.606400 5.491062 2.289270 3.764483 6.507440 7.068236 0.000000 10.854083 9.987303 13.668007 13.961597 8.715654 4.706841 3.454996 7.369674 5.086247 5.900888 6.452055 7.125019 2.173242 3.915209 1.095827 3.436885 2.179746 9.856322 11.166745 11.672597 13.157410 4.553995 6.043180 6.966027 8.042423 2.490663 5.010727 8.953394 0.000000 11.594071 9.142200 14.150954 13.820134 8.751636 4.706799 3.454697 7.367564 5.900703 5.090263 7.112824 6.457997 3.914990 2.172958 3.436942 1.095771 2.179921 9.492422 10.966865 11.853377 13.308007 6.046439 4.554088 8.028117 6.981931 5.010592 2.491109 9.371831 4.346081 0.000000 12.262138 10.560295 14.998592 14.986570 9.726443 5.442659 3.953351 8.308400 6.299472 6.301834 7.681697 7.690948 3.443846 3.443966 2.182985 2.183055 1.095530 10.690593 12.117512 12.827055 14.319877 6.053152 6.051658 8.411894 8.427597 4.341857 4.342392 10.163666 2.515507 2.515848 0.000000 3.792127 2.488450 3.939914 2.450564 3.396749 7.437577 8.900840 4.666602 7.091606 6.547016 5.821928 5.140458 9.861123 9.537766 11.227236 10.944031 11.726919 2.149805 1.099055 2.071644 2.574580 7.980016 7.104488 5.894711 4.629435 9.641412 9.048296 3.650007 11.993657 11.519409 12.813995 0.000000 3.862270 6.769064 0.995219 2.403858 6.360925 10.574758 12.047511 7.759944 9.714297 10.120636 8.312329 8.788084 12.691241 12.970794 14.099191 14.351564 14.882898 5.862011 4.418486 3.267369 1.956835 10.247928 10.931853 7.774110 8.646631 12.175290 12.684439 5.808696 14.655935 15.084361 15.971964 4.490982 0.000000 1.0550363 0.0848950 0.0790849 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= 224 224 224 225 225 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 61202 LenC2= 9288 LenP2D= 29420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 223 223 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1355.71442048757 -1355.41344336886 0.300977118706 -1355.88439506386 -0.470951694997 -1356.00395585218 -0.119560788318 -1356.12729581132 -0.123339959137 -1356.14022564434 -0.012929833026 -1356.14207567449 -0.001850030151 -1356.14264209487 -0.000566420376 -1356.14271644392 -0.000074349052 -1356.14272041267 -0.000003968751 -1356.14272240290 -0.000001990227 -1356.14272234153 0.000000061374 -1356.14272260203 -0.000000260506 -1356.14272279314 -0.000000191109 -1356.14272281885 -0.000000025710 -1356.14272282096 -0.000000002109 -1356.14272282119 -0.000000000229 -1356.14272282118 0.000000000010 -1356.14272282118 -0.000000000005 -1356.14272282 19 1.351682690038e+03 -6.321096328211e+03 2.044638264934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06005842e-01 -9.84071343e-01 -7.63565876e-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 33 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022694432 0.010092767 -0.049319129 -0.014766994 0.062080630 0.040209801 0.014086163 0.004431862 -0.027974976 0.026473621 -0.023064493 0.062371616 -0.007315499 0.005542783 0.003602545 -0.010195876 0.001284335 -0.000209188 0.009520527 -0.000962764 0.000494639 0.020287675 -0.006830564 -0.002358761 -0.001595604 -0.004622027 -0.006621969 -0.002231403 0.001601067 0.004165751 0.002217899 -0.000278011 -0.000292620 0.005062821 0.013653948 0.009995171 0.001104874 -0.002755478 -0.005600540 0.000772983 0.002556279 0.005881404 -0.004470810 -0.000033276 -0.009692575 -0.005720498 0.000847032 0.009069978 -0.010585164 0.000761319 -0.000691840 0.011247530 -0.064249412 -0.039856868 -0.013231238 -0.001617812 0.028536385 0.030270726 -0.011115092 0.022634557 -0.022198252 0.016651836 -0.036603619 -0.002162408 -0.002115850 -0.001100540 -0.001576688 0.002029196 0.000558861 0.004331010 -0.004666965 -0.002202515 -0.000997183 -0.003657881 -0.002956552 0.003318913 0.000224070 -0.003664956 0.002714344 -0.000641317 0.003844696 0.001990742 0.001799070 0.001523230 -0.002256005 0.000441247 -0.004341437 -0.002779992 -0.000058152 0.003963957 -0.005270933 0.000375377 -0.000350630 0.004045968 0.001571369 -0.006396784 -0.007396820 0.000724904 0.003382906 0.064249412 0.016604816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1356.16827150849 -1356.16838845090 -0.000116942412 -1356.16838892829 -0.000000477394 -1356.16853586026 -0.000146931963 -1356.16853051222 0.000005348038 -1356.16853652349 -0.000006011268 -1356.16853649074 0.000000032747 -1356.16853662740 -0.000000136662 -1356.16853663514 -0.000000007734 -1356.16853663572 -0.000000000583 -1356.16853663578 -0.000000000065 -1356.16853663580 -0.000000000014 -1356.16853664 12 1.350533915215e+03 -6.266703694252e+03 2.017917052643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V -100.747245 -18.839908 -18.794480 -18.754687 -14.060124 -10.073998 -10.030292 -10.015062 -9.967082 -9.963043 -9.924642 -9.923101 -9.922101 -9.917706 -9.913592 -9.911487 -9.911213 -9.910724 -9.910365 -9.910340 -9.909839 -9.226119 -7.051809 -7.038038 -7.037957 -1.048448 -0.967987 -0.966679 -0.881065 -0.835047 -0.794782 -0.774334 -0.742721 -0.713274 -0.690086 -0.678248 -0.673509 -0.650514 -0.601580 -0.579302 -0.563934 -0.549734 -0.534495 -0.521959 -0.500570 -0.490257 -0.476678 -0.464521 -0.440135 -0.435802 -0.433222 -0.420587 -0.403370 -0.400536 -0.400098 -0.392658 -0.387852 -0.383313 -0.376664 -0.369002 -0.362097 -0.350893 -0.345908 -0.339784 -0.328211 -0.320225 -0.313376 -0.307471 -0.304574 -0.299498 -0.288389 -0.264896 -0.261979 -0.238812 -0.238062 -0.231005 -0.223775 -0.197390 -0.139199 -0.068641 -0.057142 -0.049860 -0.040710 -0.039498 -0.009268 0.015356 0.028847 0.068510 0.078925 0.082418 0.094020 0.102736 0.110510 0.124329 0.126620 0.130567 0.137242 0.137846 0.149707 0.151806 0.160825 0.175329 0.180399 0.184001 0.206637 0.208997 0.211510 0.218171 0.219524 0.235373 0.243341 0.252946 0.252981 0.258454 0.263220 0.263698 0.277433 0.289368 0.290652 0.296894 0.297688 0.309680 0.317701 0.321684 0.327952 0.331728 0.336538 0.339129 0.352289 0.355773 0.363997 0.366020 0.369846 0.372479 0.378468 0.381124 0.385388 0.387427 0.394203 0.395795 0.402514 0.416116 0.420507 0.429976 0.434470 0.441226 0.451849 0.455376 0.463528 0.465161 0.474118 0.481005 0.487792 0.503757 0.510763 0.524065 0.543242 0.550294 0.561643 0.571299 0.574888 0.602713 0.611640 0.613162 0.621837 0.623355 0.633937 0.638565 0.647640 0.661634 0.669766 0.682568 0.702031 0.722711 0.738941 0.741842 0.750046 0.766334 0.775688 0.777319 0.797695 0.808905 0.847199 0.852434 0.880635 0.903251 0.920310 0.926134 0.929380 0.940557 0.951807 0.958108 0.968489 0.984462 0.990458 1.024677 1.031596 1.048806 1.056416 1.096357 1.124447 1.140883 1.166903 1.183430 1.198942 1.242734 1.256108 1.285684 1.309529 1.313193 1.364099 1.421001 1.463436 1.479185 1.540385 1.679427 1.726588 5.837953 5.870010 5.934263 8.839723 22.236066 22.297461 22.429126 22.439104 22.528274 22.538866 22.550549 22.568084 22.597266 22.623245 22.674490 22.674687 22.705963 22.719423 22.764768 22.786385 31.490945 41.428699 41.503874 41.549148 217.748362 137.016787 29.115843 29.117102 29.117320 22.044070 15.957360 15.957805 15.955776 15.956720 15.953191 15.954215 15.954219 15.954242 15.954341 15.954049 15.955679 15.955448 15.956282 15.953895 15.954723 15.954665 21.398367 20.479493 20.498003 20.497261 2.509211 2.463542 2.802329 2.133969 2.437072 1.523958 1.547069 2.188745 1.678888 1.587896 1.615911 1.742039 1.808792 1.756968 1.422269 1.753268 1.487281 1.581933 1.585280 1.378262 1.662596 1.184637 1.897328 2.303393 1.388219 1.485517 1.420850 1.329393 1.408381 1.340561 1.428701 1.311996 1.652015 1.306426 2.141025 2.269711 1.355854 1.535476 1.586428 1.215548 1.514395 2.153895 1.544447 2.342399 1.418260 1.450189 1.964525 2.533835 1.370896 1.144669 1.136002 2.422304 1.475550 1.923475 1.592689 2.778711 1.354086 1.422357 2.092918 1.708663 1.629598 2.099801 1.582071 1.371515 1.692207 1.336607 2.030966 1.664243 1.793518 1.420624 1.698120 1.294739 1.255329 1.407680 1.855574 1.460582 1.398275 1.657506 1.498009 1.890670 1.181845 1.076202 1.039875 1.403398 1.252076 1.515020 1.243995 1.577243 1.517119 1.999376 1.293590 1.400522 1.398298 1.573969 1.649247 1.787823 1.933911 1.373334 1.416531 1.635619 1.914060 1.603604 1.557633 1.637712 1.584675 1.795649 1.904711 1.609991 1.732263 1.734180 1.874417 1.956248 1.895779 2.016008 1.512024 1.803225 2.224415 1.986351 1.810238 2.118391 2.442150 1.596355 2.200369 2.167804 1.899167 2.906497 1.700228 1.691033 2.135040 2.676506 1.987718 2.075652 2.329377 2.597235 2.248175 2.334028 2.313844 2.786519 2.985139 2.410234 2.556041 3.455820 2.241795 2.136583 2.213857 3.090348 2.972423 2.511292 2.683435 2.489185 2.571235 2.544838 2.332579 2.631491 2.629238 2.404148 2.924917 2.654870 2.872140 2.625658 2.717068 2.825877 2.970008 2.898606 2.894124 2.948975 2.955797 2.932257 2.873424 2.927385 3.003938 3.034472 2.911940 3.028435 2.963857 2.618000 3.547825 2.543744 2.685723 3.074960 2.880198 2.863399 2.773403 2.703865 2.801046 2.809843 3.876208 3.166165 2.895898 4.875302 5.117672 5.088106 16.514983 16.578988 16.507365 34.893959 57.411316 57.410831 57.406164 57.400961 57.392964 57.405186 57.406573 57.407350 57.400166 57.399152 57.394822 57.396542 57.396978 57.398759 57.384533 57.377904 80.071856 105.854373 105.842607 105.843797 562.011109 1.350533915215D+03 PT4430.800S 2018-02-10T15:24:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.058888 -0.195470 -0.412057 -0.195717 -0.460401 0.346467 0.319341 0.492377 -0.392844 -0.421182 -0.455908 -0.334542 -0.414328 -0.412415 -0.225866 -0.226784 -0.243851 0.178542 -0.281754 -0.202868 0.240385 0.252402 0.253847 0.229576 0.305476 0.250542 0.251875 0.323032 0.230158 0.230577 0.233396 0.284214 0.394892 0.00000 -10.07400 -10.03029 -10.01506 -9.96708 -9.96304 -9.92464 -9.92310 -9.92210 -9.91771 -9.91359 -9.91149 -9.91121 -9.91072 -9.91036 -9.91034 -9.90984 -9.22612 -7.05181 -7.03804 -7.03796 -1.04845 -0.96799 -0.96668 -0.88106 -0.83505 -0.79478 -0.77433 -0.74272 -0.71327 -0.69009 -0.67825 -0.67351 -0.65051 -0.60158 -0.57930 -0.56393 -0.54973 -0.53449 -0.52196 -0.50057 -0.49026 -0.47668 -0.46452 -0.44014 -0.43580 -0.43322 -0.42059 -0.40337 -0.40054 -0.40010 -0.39266 -0.38785 -0.38331 -0.37666 -0.36900 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0.84720 0.85243 0.88064 0.90325 0.92031 0.92613 0.92938 0.94056 0.95181 0.95811 0.96849 0.98446 0.99046 1.02468 1.03160 1.04881 1.05642 1.09636 1.12445 1.14088 1.16690 1.18343 1.19894 1.24273 1.25611 1.28568 1.30953 1.31319 1.36410 1.42100 1.46344 1.47919 1.54038 1.67943 1.72659 5.83795 5.87001 5.93426 8.83972 22.23607 22.29746 22.42913 22.43910 22.52827 22.53887 22.55055 22.56808 22.59727 22.62325 22.67449 22.67469 22.70596 22.71942 22.76477 22.78638 31.49094 41.42870 41.50387 41.54915 217.74836 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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|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|V|V|V -100.74725 -18.83991 -18.79448 -18.75469 -14.06012 -10.07400 -10.03029 -10.01506 -9.96708 -9.96304 -9.92464 -9.92310 -9.92210 -9.91771 -9.91359 -9.91149 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0.01746 0.05570 0.05936 -0.04410 -0.01297 0.00014 0.21445 0.30696 -0.17491 -0.00042 -0.05388 -0.06381 -0.09263 -0.01781 -0.00722 -0.00251 0.06469 -0.03483 -0.02440 -0.00318 -0.00248 -0.00286 0.00207 0.03524 -0.01360 -0.00417 0.00951 -0.00181 0.00386 0.00745 -0.00583 -0.00077 -0.00527 -0.01836 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 0.74385 1.22398 0.97521 1.00923 1.09421 0.93702 1.79948 1.79700 1.79055 0.22705 0.22793 0.22832 0.88662 0.84809 0.76703 0.86484 0.86177 0.74137 1.13254 0.85916 0.97464 0.86887 1.31384 1.02083 1.03400 0.43724 0.33227 0.28658 1.13237 0.85935 0.95646 0.88819 1.04802 1.21853 1.17864 0.25717 0.45681 0.40683 1.13256 0.85912 0.98035 0.85443 1.22626 1.05805 1.08265 0.37325 0.34764 0.30806 1.15915 0.83108 0.82572 0.75109 0.97448 1.09459 1.05058 0.13997 0.35874 0.24852 1.17436 0.81387 0.75420 0.45673 0.90878 0.82277 0.86934 -0.11993 0.01789 -0.07215 1.17437 0.81386 0.75482 0.44992 0.90516 0.77087 0.92187 -0.12124 0.23476 -0.23996 1.17439 0.81408 0.76508 0.31696 0.80531 0.85984 0.90676 -0.11422 0.05239 -0.06755 1.17437 0.81400 0.75081 0.55891 0.92074 0.82463 0.86965 0.08011 0.19443 0.18810 1.17438 0.81395 0.74968 0.58348 0.92632 0.82126 0.86513 0.08424 0.19915 0.17559 1.17434 0.81406 0.74550 0.57031 0.92853 0.83188 0.86747 0.15823 0.21471 0.16827 1.17435 0.81402 0.75061 0.56811 0.92688 0.81985 0.87722 0.04796 0.20119 0.17920 1.17438 0.81401 0.75116 0.55893 0.92476 0.76097 0.92623 0.08047 0.24709 0.15494 1.17438 0.81401 0.75140 0.55947 0.92308 0.75947 0.92912 0.06971 0.24541 0.16543 1.17442 0.81413 0.75486 0.52711 0.91901 0.75210 0.93283 0.01557 0.24613 0.09874 1.17442 0.81413 0.75489 0.52799 0.92092 0.75152 0.93135 0.02828 0.24669 0.08538 1.17442 0.81416 0.75582 0.53150 0.93873 0.75365 0.90874 0.14773 0.24410 -0.02793 1.17448 0.81415 0.78952 0.21997 0.88662 0.79881 0.82151 0.04823 0.13334 0.10380 1.17443 0.81389 0.76020 0.57170 0.92522 0.79297 0.87477 0.07963 0.12395 0.05967 1.17453 0.81385 0.75016 0.67344 0.87536 0.83588 0.81408 0.06601 0.15564 0.03110 1.17460 0.81400 0.80663 0.18024 0.90018 0.76245 0.78866 0.09660 0.13685 0.10254 0.51625 0.24277 0.51587 0.24313 0.51523 0.25839 0.50506 0.18503 0.51698 0.24736 0.51667 0.24414 0.48726 0.20655 0.51607 0.25776 0.51598 0.25702 0.51573 0.25344 0.49601 0.22101 0.46979 0.13384 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 Cl O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.023548 -0.259968 -0.402361 -0.222379 -0.433927 0.374145 0.335565 0.486955 -0.375752 -0.393186 -0.473300 -0.359388 -0.392948 -0.391493 -0.234891 -0.235566 -0.240928 0.209558 -0.176434 -0.190051 0.237243 0.240984 0.240993 0.226384 0.309908 0.235657 0.239196 0.306188 0.226170 0.227000 0.230831 0.282977 0.396368 0.00000 -1.73878651e-01 -8.24773610e-01 -1.16889662e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4420 -2.0964 -2.9710 3.6629 -102.4879 -133.2919 -127.0013 -9.3425 -11.7338 0.4996 18.4392 -12.3649 -6.0743 -9.3425 -11.7338 0.4996 -9.4965 70.0018 9.4682 1.2795 -34.3125 -70.8276 -73.0401 17.0569 3.8523 -20.2867 -12196.1763 -529.5476 -991.2877 -172.3506 -566.6912 423.1758 -237.0142 93.6137 -231.7433 -2699.7420 -2582.9248 -259.0280 -77.4542 29.5681 130.6399 0 -1356.1685366 6.163E-9 1.146E-5 13.7090666,-9.1929802,-4.5160864,-6.9459299,-8.7238076,0.3714489 C01 [X(C16H12Cl1N1O3)] -0.1738787 -0.8247736 -1.1688966 @ 0.000008729 0.000005961 0.000011095 -0.000000484 -0.000006428 -0.000015010 -0.000006753 -0.000023897 -0.000017089 0.000003247 0.000014831 0.000014775 -0.000027705 -0.000004558 -0.000013366 -0.000004179 0.000010489 0.000004402 0.000003472 -0.000001270 0.000003777 0.000032154 0.000009727 -0.000002014 0.000004955 -0.000009289 -0.000006317 -0.000011924 -0.000001214 -0.000006617 -0.000011711 0.000003190 0.000003920 0.000013608 -0.000001518 0.000002435 0.000004069 0.000000575 -0.000002067 0.000001045 0.000001202 -0.000000304 -0.000008358 -0.000003771 -0.000000288 -0.000005988 0.000006135 -0.000000843 -0.000000609 -0.000000022 -0.000001783 -0.000023046 0.000028363 0.000043849 0.000017569 -0.000019839 -0.000016374 -0.000019728 -0.000020195 -0.000033825 0.000024727 0.000015888 0.000021326 -0.000000816 -0.000004950 0.000001590 -0.000002453 0.000002541 0.000001714 0.000002953 -0.000008185 0.000000195 -0.000003910 0.000004452 -0.000002043 0.000002644 -0.000005636 -0.000002770 0.000004650 0.000006105 0.000002891 0.000007420 -0.000003806 0.000007634 0.000001956 -0.000002279 -0.000004190 0.000001377 0.000003037 0.000002791 -0.000002605 0.000001243 -0.000000787 -0.000000312 0.000004905 -0.000000408 -0.000003997 -0.000001787 0.000003703 289.6290999999998 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,19,7,6,8,20,18,21,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:33ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s2s5;s18;s1s19;s3s4s20;s9;s10;s11;s12;s13;s14;s5;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000250356 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6290999999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,19,7,6,8,20,18,21,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:33ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s2s5;s18;s1s19;s3s4s20;s9;s10;s11;s12;s13;s14;s5;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2714.inp" -scrdir="/scratch/" chk=000250356-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 000250356 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000078 0.000029 0.044617 0.012204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.863536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.0841813597 242 564 242 78 78 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 33 33 33 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 0 289.6290999999998 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,19,7,6,8,20,18,21,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:33ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s2s5;s18;s1s19;s3s4s20;s9;s10;s11;s12;s13;s14;s5;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738950 0.000000 2.868274 6.046840 0.000000 4.021098 4.928750 2.325047 0.000000 3.164202 2.354107 5.437388 5.288251 0.000000 6.978897 5.357350 9.615630 9.549729 4.284209 0.000000 8.404277 6.743709 11.082747 11.036901 5.773317 1.489309 0.000000 4.361173 2.978960 6.821242 6.690280 1.420390 2.865748 4.355054 0.000000 5.963937 5.372138 8.730761 8.971988 3.723361 1.423727 2.538162 2.454819 0.000000 6.803965 4.260378 9.206937 8.817320 3.771041 1.421923 2.539470 2.443214 2.430929 0.000000 4.585927 4.380283 7.330343 7.600990 2.425198 2.464027 3.829889 1.422949 1.403790 2.806140 0.000000 5.646465 2.901979 7.896994 7.416703 2.507437 2.478079 3.841830 1.422069 2.828999 1.407431 2.453009 0.000000 8.936653 7.835619 11.709213 11.878521 6.606044 2.534968 1.423329 5.232878 3.035385 3.774985 4.415027 4.966488 0.000000 9.445385 7.231921 12.027875 11.785195 6.632955 2.535211 1.423287 5.231415 3.775159 3.039294 4.953732 4.423629 2.440295 0.000000 10.334089 9.135186 13.116045 13.276377 7.999236 3.832516 2.466944 6.612940 4.422218 4.960461 5.813414 6.244388 1.410778 2.819428 0.000000 10.777445 8.622437 13.401546 13.192851 8.021473 3.832623 2.466832 6.611753 4.959706 4.425809 6.232753 5.821480 2.819262 1.410788 2.441672 0.000000 11.186372 9.491485 13.911318 13.891856 8.630955 4.347130 2.857822 7.212871 5.228830 5.231117 6.602272 6.612016 2.450310 2.450437 1.414378 1.414423 0.000000 3.477030 1.274900 5.049283 4.348287 1.389923 5.292589 6.762633 2.525916 4.969394 4.470604 3.758731 3.068459 7.716880 7.455876 9.082914 8.862001 9.600024 0.000000 2.827630 2.377404 3.669925 2.874900 2.474463 6.687412 8.171659 3.841500 6.197268 5.948794 4.873857 4.553876 9.054759 8.916369 10.442307 10.322406 11.023528 1.496207 0.000000 1.827236 3.705110 2.409602 2.427150 3.125014 7.393206 8.879008 4.541397 6.667808 6.862333 5.272993 5.521243 9.625630 9.749320 11.032481 11.140646 11.732633 2.643643 1.364495 0.000000 2.824311 4.813411 1.389450 1.253585 4.604879 8.882838 10.370006 6.024689 8.160925 8.307626 6.763613 6.942467 11.118463 11.219020 12.526098 12.615508 13.225100 3.947674 2.476923 1.496247 0.000000 6.412004 6.403207 9.254084 9.717877 4.583626 2.184374 2.757212 3.439650 1.095163 3.429915 2.159045 3.923711 2.767676 4.070247 4.062114 5.041415 5.046023 5.900171 7.028634 7.347760 8.820590 0.000000 7.766909 4.680416 10.048604 9.466005 4.656082 2.179206 2.754092 3.427265 3.428176 1.095448 3.901164 2.155024 4.066602 2.766956 5.038509 4.061571 5.044357 5.142025 6.638137 7.664958 9.066063 4.343974 0.000000 3.934561 4.891754 6.779591 7.371931 2.633666 3.452908 4.704556 2.186865 2.167531 3.903557 1.097471 3.449030 5.078615 5.895610 6.451622 7.113195 7.358897 4.021201 4.853076 4.960886 6.404079 2.477621 4.998632 0.000000 5.886430 2.188118 7.821191 7.025051 2.757412 3.467301 4.720336 2.176094 3.919825 2.181873 3.440165 1.090873 5.910077 5.095384 7.128133 6.468017 7.374736 2.785158 4.258651 5.411783 6.728618 5.014531 2.492317 4.349013 0.000000 8.385293 7.795207 11.188898 11.525507 6.327850 2.751006 2.183825 5.044897 2.763436 4.063588 4.050091 5.044589 1.096017 3.437348 2.169402 3.914825 3.437784 7.524133 8.770602 9.216938 10.694329 2.275574 4.566180 4.541275 6.049577 0.000000 9.317443 6.685757 11.770214 11.354578 6.376627 2.750591 2.183191 5.041448 4.064838 2.767671 5.030245 4.055195 3.436952 1.095879 3.914904 2.169899 3.438172 7.043609 8.516031 9.443166 10.877697 4.570268 2.275255 6.036312 4.557144 4.349547 0.000000 2.281065 3.234317 4.839576 5.116561 1.026458 4.781163 6.243582 2.080541 3.934889 4.523714 2.533596 3.389307 6.919127 7.224446 8.325087 8.580741 9.074452 2.063155 2.581055 2.746229 4.231997 4.606400 5.491062 2.289270 3.764483 6.507440 7.068237 0.000000 10.854083 9.987304 13.668006 13.961596 8.715653 4.706840 3.454996 7.369673 5.086247 5.900888 6.452055 7.125018 2.173241 3.915208 1.095827 3.436885 2.179746 9.856321 11.166745 11.672596 13.157410 4.553995 6.043179 6.966027 8.042422 2.490662 5.010727 8.953394 0.000000 11.594072 9.142201 14.150954 13.820134 8.751636 4.706800 3.454697 7.367564 5.900703 5.090264 7.112824 6.457998 3.914990 2.172958 3.436942 1.095772 2.179921 9.492422 10.966865 11.853378 13.308007 6.046439 4.554088 8.028117 6.981931 5.010592 2.491109 9.371832 4.346081 0.000000 12.262138 10.560296 14.998593 14.986570 9.726444 5.442660 3.953352 8.308400 6.299473 6.301834 7.681697 7.690949 3.443846 3.443966 2.182985 2.183056 1.095530 10.690593 12.117512 12.827055 14.319878 6.053153 6.051658 8.411894 8.427597 4.341857 4.342392 10.163667 2.515507 2.515848 0.000000 3.792127 2.488450 3.939913 2.450564 3.396749 7.437578 8.900840 4.666602 7.091606 6.547016 5.821928 5.140459 9.861124 9.537766 11.227236 10.944030 11.726919 2.149805 1.099056 2.071644 2.574580 7.980016 7.104488 5.894711 4.629435 9.641412 9.048296 3.650007 11.993657 11.519410 12.813996 0.000000 3.862270 6.769064 0.995220 2.403859 6.360926 10.574759 12.047512 7.759944 9.714297 10.120637 8.312329 8.788085 12.691241 12.970795 14.099191 14.351564 14.882899 5.862012 4.418487 3.267370 1.956835 10.247928 10.931853 7.774110 8.646631 12.175291 12.684440 5.808696 14.655936 15.084362 15.971965 4.490982 0.000000 C16H12ClNO3 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 0 289.6290999999998 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,19,7,6,8,20,18,21,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:33ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s5;s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s2s5;s18;s1s19;s3s4s20;s9;s10;s11;s12;s13;s14;s5;s15;s16;s17;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0550362 0.0848950 0.0790849 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= 61202 LenC2= 9288 LenP2D= 29420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 223 223 223 223 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1355.72231831396 -1354.72242110517 0.999897208794 -1355.67930419174 -0.956883086576 -1356.06014296680 -0.380838775059 -1356.10600333553 -0.045860368733 -1356.16210164045 -0.056098304913 -1356.16692967369 -0.004828033243 -1356.16826111100 -0.001331437306 -1356.16840557623 -0.000144465237 -1356.16844450323 -0.000038927000 -1356.16845219183 -0.000007688594 -1356.16856589062 -0.000113698788 -1356.16855661645 0.000009274167 -1356.16856667264 -0.000010056195 -1356.16856688495 -0.000000212303 -1356.16856696988 -0.000000084934 -1356.16856698799 -0.000000018114 -1356.16856698892 -0.000000000921 -1356.16856698892 -0.000000000003 -1356.16856698893 -0.000000000012 -1356.16856699 20 1.350533731005e+03 -6.266703419576e+03 2.017916940223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467299. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.94D+03 3.53D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.08D+02 2.85D+00. 99 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.23D+00 1.92D-01. 99 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.24D-03 4.27D-03. 90 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.53D-07 5.52D-05. 22 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.17D-11 7.53D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.57D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 510 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.801 12.311 201.037 -2.040 5.505 84.727 827.373 48.348 508.067 -7.236 8.934 134.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2316.100S 2018-02-10T15:34:35.000+01:00 -100.74723 -18.83991 -18.79449 -18.75469 -14.06013 -10.07400 -10.03029 -10.01507 -9.96708 -9.96305 -9.92465 -9.92311 -9.92211 -9.91771 -9.91360 -9.91149 -9.91121 -9.91072 -9.91037 -9.91034 -9.90984 -9.22611 -7.05180 -7.03802 -7.03794 -1.04845 -0.96799 -0.96668 -0.88106 -0.83505 -0.79478 -0.77434 -0.74272 -0.71327 -0.69009 -0.67825 -0.67351 -0.65052 -0.60158 -0.57930 -0.56394 -0.54974 -0.53450 -0.52196 -0.50057 -0.49026 -0.47668 -0.46452 -0.44014 -0.43580 -0.43322 -0.42059 -0.40337 -0.40054 -0.40010 -0.39266 -0.38785 -0.38331 -0.37666 -0.36900 -0.36210 -0.35090 -0.34591 -0.33978 -0.32821 -0.32023 -0.31338 -0.30747 -0.30458 -0.29950 -0.28839 -0.26489 -0.26198 -0.23882 -0.23806 -0.23101 -0.22378 -0.19739 -0.13920 -0.06864 -0.05714 -0.04987 -0.04071 -0.03950 -0.00927 0.01535 0.02884 0.06850 0.07891 0.08242 0.09401 0.10273 0.11051 0.12433 0.12662 0.13056 0.13724 0.13784 0.14969 0.15179 0.16081 0.17531 0.18039 0.18399 0.20662 0.20898 0.21150 0.21815 0.21950 0.23534 0.24333 0.25290 0.25297 0.25844 0.26321 0.26367 0.27743 0.28934 0.29065 0.29685 0.29768 0.30968 0.31768 0.32164 0.32792 0.33173 0.33653 0.33912 0.35226 0.35578 0.36401 0.36601 0.36990 0.37250 0.37846 0.38113 0.38537 0.38743 0.39418 0.39578 0.40251 0.41608 0.42050 0.42997 0.43447 0.44124 0.45186 0.45537 0.46353 0.46515 0.47412 0.48104 0.48777 0.50375 0.51077 0.52407 0.54325 0.55030 0.56165 0.57128 0.57491 0.60272 0.61165 0.61316 0.62184 0.62337 0.63394 0.63863 0.64767 0.66167 0.66979 0.68256 0.70207 0.72271 0.73896 0.74185 0.75004 0.76633 0.77571 0.77734 0.79770 0.80891 0.84719 0.85244 0.88065 0.90324 0.92030 0.92614 0.92936 0.94051 0.95181 0.95809 0.96846 0.98444 0.99043 1.02468 1.03161 1.04877 1.05646 1.09628 1.12445 1.14089 1.16689 1.18339 1.19890 1.24273 1.25610 1.28568 1.30953 1.31321 1.36406 1.42105 1.46345 1.47919 1.54038 1.67941 1.72659 5.83795 5.87002 5.93420 8.83973 22.23606 22.29746 22.42912 22.43910 22.52827 22.53886 22.55055 22.56808 22.59726 22.62324 22.67448 22.67468 22.70596 22.71942 22.76476 22.78638 31.49094 41.42870 41.50387 41.54914 217.74838 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 Cl O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.023496 -0.259927 -0.402361 -0.222358 -0.433933 0.374181 0.335505 0.486863 -0.375739 -0.393207 -0.473302 -0.359340 -0.392864 -0.391483 -0.234894 -0.235574 -0.240910 0.209414 -0.176373 -0.190086 0.237203 0.240986 0.241003 0.226379 0.309989 0.235638 0.239174 0.306173 0.226175 0.227008 0.230816 0.282964 0.396376 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 20 21 Cl O O O N C C C C C C C C C C C C C C C C -0.023496 -0.259927 -0.005986 -0.222358 -0.127760 0.374181 0.335505 0.486863 -0.134753 -0.152203 -0.246923 -0.049351 -0.157227 -0.152309 -0.008720 -0.008565 -0.010093 0.209414 0.106590 -0.190086 0.237203 0.00000 -1.01616232e-01 -1.42949111e+00 1.53286094e-01 4.92801250e+02 1.23111580e+01 2.01036560e+02 -2.03989501e+00 5.50538852e+00 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