Gaussian 09 GINC-KIMIK2033 CBGUSER 000291901 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.57739999999995 0 1 AuxInfo=1/0/N:8,9,13,4,5,12,7,11,10,6,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s5;;s6s10;s7s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11159.inp" -scrdir="/scratch/" chk=000291901.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 000291901 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 35 14 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 34.9688527 14.0030740 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 3 2 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 6 3 4 5 6 7 8 14 15 9 16 17 11 12 18 19 20 21 22 23 24 11 12 13 25 26 27 28 29 1.7287 1.4457 1.4939 1.4977 1.4047 1.4132 1.5285 1.1132 1.1135 1.5316 1.1116 1.1123 1.3976 1.3906 1.0918 1.0973 1.0967 1.0947 1.0981 1.0952 1.0945 1.3997 1.4078 1.4932 1.0897 1.0891 1.0979 1.0996 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 2 8 8 14 2 2 2 9 9 16 1 1 3 3 3 12 4 4 4 19 19 20 5 5 5 22 22 23 11 11 12 6 6 10 7 7 10 10 10 10 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 5 5 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 3 11 11 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 13 13 10 25 25 10 26 26 27 28 29 28 29 29 113.0633 115.4135 114.3071 126.9836 115.5103 117.4904 115.7163 106.952 107.2216 110.1001 109.8549 106.5615 108.4442 112.696 109.5981 109.7315 109.1932 107.1303 120.7139 117.2008 122.0838 120.9412 118.7114 120.3442 111.6745 111.8941 111.1706 106.7984 107.4916 107.5601 111.0331 111.9135 110.8623 106.9033 107.9659 107.975 119.2178 120.8018 119.9803 119.5945 119.8937 120.5108 120.6607 119.6892 119.6491 112.8458 111.3266 111.1715 106.9825 106.9761 107.2355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 7 7 2 2 6 6 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 3 3 3 3 18 18 12 12 13 13 11 11 13 13 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 6 7 6 7 8 14 15 8 14 15 9 16 17 9 16 17 1 11 1 11 12 18 12 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 25 10 25 10 26 10 26 6 25 6 25 7 26 7 26 27 28 29 27 28 29 -91.9208 89.5681 42.3149 -136.1961 65.3177 -171.6184 -57.6357 -69.4398 53.6241 167.6068 141.9455 -96.3694 22.8273 -84.3847 37.3004 156.4971 3.219 -177.225 -178.2958 1.2602 178.0624 -1.2901 -0.5969 -179.9494 -63.0503 56.6121 176.8992 175.5596 -64.778 55.5092 58.5036 178.166 -61.5469 -52.7746 66.596 -172.788 -176.2602 -56.8896 63.7265 66.5983 -174.0312 -53.4151 178.5167 -1.1155 -1.0541 179.3137 -0.2569 -179.8876 179.0851 -0.5456 0.1558 179.7857 -179.8504 -0.2205 0.4853 -179.8838 -179.5086 0.1223 1.6203 121.9336 -118.5737 -178.3859 -58.0726 61.4201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32198 LenC2= 6151 LenP2D= 20448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.28D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00318 0.00383 0.00513 0.00878 0.01250 0.01562 0.01587 0.01891 0.01994 0.02059 0.02101 0.02112 0.02139 0.02171 0.03320 0.04119 0.04677 0.05379 0.05406 0.05548 0.05606 0.05722 0.05739 0.07181 0.07225 0.09123 0.09731 0.12503 0.13030 0.15119 0.15461 0.15714 0.15992 0.15997 0.16002 0.16016 0.16027 0.16047 0.16160 0.16395 0.16781 0.18798 0.21744 0.22445 0.23002 0.23662 0.24306 0.24896 0.25977 0.27680 0.28917 0.29668 0.30344 0.31495 0.32321 0.32427 0.32625 0.33112 0.33384 0.33696 0.33758 0.33912 0.33957 0.33994 0.34110 0.34281 0.34395 0.34658 0.34725 0.34935 0.35637 0.36996 0.39877 0.40404 0.41501 0.44741 0.45627 0.46543 0.50664 0.62320 RFO step: Lambda=-1.53304596D-07. 1 2 3 0.00160199 0.00000157 0.00000000 0.00000144 0.00000042 0.00000042 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 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 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 3.47240 2.68495 2.80241 2.81500 2.69654 2.70331 2.91171 2.10934 2.08852 2.92777 2.08807 2.07989 2.65798 2.66020 2.06818 2.08641 2.08720 2.08880 2.08848 2.08909 2.08981 2.67761 2.67865 2.87008 2.06910 2.07313 2.08557 2.08989 2.09196 2.04495 2.06305 2.02557 2.15184 2.12358 2.00674 1.96681 1.96141 1.87022 1.90106 1.89640 1.86389 1.98712 1.89667 1.88918 1.92114 1.91015 1.85468 2.10726 2.02691 2.14723 2.13650 2.06868 2.07783 1.92799 1.96145 1.91108 1.89254 1.89348 1.87542 1.93383 1.95625 1.91779 1.88950 1.88584 1.87839 2.04720 2.11372 2.12226 2.11000 2.07617 2.09655 2.11797 2.07944 2.08561 1.94603 1.94491 1.94358 1.88034 1.87625 1.86904 -2.66449 0.42598 1.05891 -2.13381 2.73493 -1.39234 0.64983 -0.97601 1.17991 -3.06111 1.45669 -2.67867 -0.67148 -1.10943 1.03839 3.04558 0.05411 3.12899 -3.03948 0.03539 -3.10479 0.05728 -0.01034 -3.13145 -0.92097 1.19518 -3.00523 -3.11001 -0.99387 1.08891 1.14889 -3.01815 -0.93537 -1.01071 1.10209 -3.09341 3.13807 -1.03232 1.05537 1.10583 -3.06455 -0.97686 3.04794 -0.06073 -0.02978 -3.13845 -0.02076 3.14081 3.10024 -0.02136 -0.00276 3.10552 -3.13854 -0.03026 0.02719 -3.13445 -3.12025 0.00129 0.12089 2.22267 -1.97476 -3.01463 -0.91286 1.17290 -0.00011 -0.00008 0.00004 -0.00009 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00008 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00040 -0.00023 0.00006 -0.00008 -0.00002 0.00004 -0.00005 -0.00009 0.00007 0.00002 -0.00022 0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00008 -0.00001 -0.00003 -0.00007 0.00006 -0.00008 -0.00002 -0.00009 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00008 0.00000 -0.00009 0.00013 -0.00012 0.00000 0.00018 -0.00012 0.00011 0.00018 -0.00032 -0.00007 -0.00004 -0.00018 0.00016 -0.00001 -0.00008 0.00016 0.00004 0.00001 -0.00005 -0.00002 0.00008 -0.00006 -0.00035 0.00028 0.00019 -0.00014 0.00005 -0.00003 -0.00025 0.00048 -0.00012 -0.00007 -0.00005 0.00000 -0.00006 0.00004 0.00002 0.00009 -0.00005 -0.00004 0.00003 -0.00003 0.00000 0.00004 0.00003 0.00004 -0.00005 -0.00007 0.00000 0.00002 0.00006 0.00007 0.00011 -0.00051 -0.00022 -0.00030 -0.00053 -0.00024 -0.00032 -0.00022 -0.00039 -0.00021 -0.00023 -0.00040 -0.00022 0.00024 0.00021 0.00020 0.00017 -0.00021 0.00011 -0.00016 0.00015 -0.00098 -0.00121 -0.00095 -0.00109 -0.00133 -0.00106 -0.00093 -0.00117 -0.00091 -0.00144 -0.00137 -0.00114 -0.00117 -0.00111 -0.00087 -0.00131 -0.00125 -0.00102 -0.00009 -0.00017 -0.00006 -0.00014 0.00004 -0.00006 -0.00027 -0.00037 -0.00006 0.00001 0.00002 0.00010 0.00007 0.00017 -0.00001 0.00009 0.00061 0.00060 0.00065 0.00070 0.00069 0.00074 -0.00004 0.00000 0.00004 -0.00012 -0.00003 0.00008 0.00004 0.00004 -0.00008 0.00005 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00010 0.00006 -0.00004 0.00017 -0.00010 0.00005 0.00025 -0.00030 0.00017 -0.00020 0.00000 -0.00005 0.00013 -0.00012 0.00020 -0.00015 -0.00001 -0.00007 -0.00002 0.00009 0.00005 -0.00009 0.00005 -0.00001 0.00013 -0.00008 -0.00005 0.00008 -0.00007 0.00003 -0.00011 0.00004 0.00003 0.00006 -0.00004 -0.00003 -0.00003 0.00006 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 -0.00005 -0.00003 0.00003 0.00006 -0.00001 0.00000 0.00041 0.00112 0.00018 0.00089 -0.00106 -0.00060 -0.00065 -0.00082 -0.00036 -0.00041 -0.00090 -0.00058 -0.00059 -0.00110 -0.00078 -0.00079 0.00038 0.00042 -0.00029 -0.00025 -0.00028 -0.00030 0.00038 0.00035 0.00047 0.00048 0.00043 -0.00002 -0.00001 -0.00006 0.00000 0.00001 -0.00004 -0.00046 -0.00048 -0.00058 -0.00075 -0.00076 -0.00086 -0.00076 -0.00077 -0.00087 0.00006 -0.00003 0.00003 -0.00006 -0.00028 -0.00016 -0.00026 -0.00014 0.00008 0.00018 -0.00019 -0.00010 0.00003 -0.00008 0.00031 0.00019 0.00191 0.00194 0.00194 0.00163 0.00165 0.00166 -0.00044 -0.00024 0.00010 -0.00020 -0.00005 0.00012 -0.00001 -0.00005 -0.00001 0.00007 -0.00021 0.00002 -0.00004 -0.00009 -0.00002 0.00002 -0.00011 -0.00004 -0.00001 -0.00010 0.00005 -0.00009 0.00002 -0.00011 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00005 0.00010 -0.00003 0.00009 0.00005 -0.00011 0.00023 0.00013 -0.00018 0.00036 -0.00051 -0.00008 -0.00008 -0.00005 0.00004 0.00020 -0.00023 0.00015 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00002 -0.00035 0.00041 0.00011 -0.00020 0.00013 -0.00010 -0.00022 0.00037 -0.00009 -0.00004 0.00001 -0.00004 -0.00009 0.00001 0.00008 0.00008 -0.00008 0.00000 0.00004 -0.00008 0.00003 -0.00001 0.00000 0.00007 0.00001 -0.00008 0.00000 0.00043 0.00118 0.00025 0.00100 -0.00157 -0.00082 -0.00095 -0.00135 -0.00059 -0.00073 -0.00113 -0.00097 -0.00080 -0.00133 -0.00118 -0.00101 0.00062 0.00062 -0.00009 -0.00008 -0.00048 -0.00020 0.00021 0.00050 -0.00051 -0.00073 -0.00052 -0.00112 -0.00134 -0.00113 -0.00094 -0.00116 -0.00095 -0.00190 -0.00185 -0.00172 -0.00192 -0.00187 -0.00173 -0.00207 -0.00202 -0.00189 -0.00003 -0.00020 -0.00003 -0.00020 -0.00024 -0.00022 -0.00052 -0.00050 0.00002 0.00019 -0.00017 0.00000 0.00011 0.00009 0.00030 0.00028 0.00252 0.00253 0.00259 0.00233 0.00234 0.00239 3.47196 2.68472 2.80251 2.81480 2.69649 2.70344 2.91170 2.10929 2.08851 2.92784 2.08786 2.07992 2.65795 2.66011 2.06816 2.08643 2.08709 2.08876 2.08847 2.08899 2.08986 2.67752 2.67867 2.86997 2.06912 2.07311 2.08556 2.08984 2.09195 2.04500 2.06315 2.02553 2.15192 2.12363 2.00664 1.96704 1.96154 1.87004 1.90142 1.89588 1.86381 1.98703 1.89661 1.88922 1.92133 1.90992 1.85483 2.10723 2.02690 2.14727 2.13654 2.06866 2.07781 1.92764 1.96186 1.91118 1.89234 1.89361 1.87532 1.93361 1.95662 1.91771 1.88946 1.88584 1.87835 2.04710 2.11373 2.12234 2.11008 2.07609 2.09655 2.11802 2.07936 2.08564 1.94602 1.94492 1.94365 1.88035 1.87617 1.86904 -2.66406 0.42716 1.05916 -2.13281 2.73336 -1.39316 0.64888 -0.97736 1.17931 -3.06184 1.45557 -2.67964 -0.67229 -1.11077 1.03721 3.04457 0.05473 3.12961 -3.03957 0.03531 -3.10527 0.05709 -0.01013 -3.13095 -0.92148 1.19445 -3.00575 -3.11113 -0.99520 1.08778 1.14796 -3.01930 -0.93632 -1.01261 1.10024 -3.09512 3.13615 -1.03419 1.05364 1.10376 -3.06658 -0.97875 3.04791 -0.06092 -0.02982 -3.13865 -0.02100 3.14060 3.09972 -0.02187 -0.00274 3.10571 -3.13871 -0.03026 0.02730 -3.13437 -3.11995 0.00157 0.12342 2.22520 -1.97218 -3.01230 -0.91051 1.17529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000021 0.006777 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.447481e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 6 3 4 5 6 7 8 14 15 9 16 17 11 12 18 19 20 21 22 23 24 11 12 13 25 26 27 28 29 1.8375 1.4208 1.483 1.4896 1.4269 1.4305 1.5408 1.1162 1.1052 1.5493 1.105 1.1006 1.4065 1.4077 1.0944 1.1041 1.1045 1.1053 1.1052 1.1055 1.1059 1.4169 1.4175 1.5188 1.0949 1.0971 1.1036 1.1059 1.107 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 6 2 2 2 8 8 14 2 2 2 9 9 16 1 1 3 3 3 12 4 4 4 19 19 20 5 5 5 22 22 23 11 11 12 6 6 10 7 7 10 10 10 10 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 5 5 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 3 11 11 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 13 13 10 25 25 10 26 26 27 28 29 28 29 29 117.1671 118.2042 116.0565 123.2913 121.6719 114.978 112.69 112.3805 107.1558 108.9229 108.6556 106.7927 113.8533 108.671 108.2419 110.0731 109.4437 106.2656 120.7372 116.1334 123.0271 122.4126 118.5264 119.0508 110.4657 112.3827 109.4967 108.4345 108.4885 107.4535 110.8001 112.0846 109.8815 108.2606 108.0504 107.624 117.2956 121.107 121.5965 120.8941 118.9556 120.1233 121.3508 119.1429 119.4965 111.4992 111.4354 111.3588 107.7356 107.5013 107.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 7 7 2 2 6 6 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 3 3 3 3 18 18 12 12 13 13 11 11 13 13 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 6 7 6 7 8 14 15 8 14 15 9 16 17 9 16 17 1 11 1 11 12 18 12 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 25 10 25 10 26 10 26 6 25 6 25 7 26 7 26 27 28 29 27 28 -152.6641 24.4066 60.6711 -122.2582 156.7 -79.7752 37.2326 -55.9211 67.6037 -175.3886 83.4624 -153.4764 -38.4731 -63.5659 59.4954 174.4987 3.1003 179.2777 -174.1496 2.0278 -177.8914 3.2821 -0.5925 -179.4189 -52.7675 68.4787 -172.1871 -178.1907 -56.9445 62.3898 65.8268 -172.927 -53.5927 -57.9093 63.1452 -177.2391 179.798 -59.1474 60.4683 63.3596 -175.5859 -55.9702 174.634 -3.4795 -1.7065 -179.8199 -1.1896 179.9554 177.6309 -1.2241 -0.1584 177.9331 -179.8252 -1.7337 1.558 -179.591 -178.7769 0.0741 6.9266 127.3496 -113.1456 -172.7258 -52.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.57739999999995 AuxInfo=1/0/N:8,9,13,4,5,12,7,11,10,6,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s5;;s6s10;s7s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175521 0.000000 2.728002 1.445711 0.000000 3.775264 1.493913 2.452351 0.000000 3.023410 1.497695 2.488289 2.513331 0.000000 1.728710 2.550782 1.404664 3.394540 3.073992 0.000000 4.018510 2.418064 1.413205 3.233718 3.636116 2.408911 0.000000 3.300279 2.559279 3.090881 1.528541 3.183155 3.444363 4.104201 0.000000 4.538788 2.457755 3.684878 3.212965 1.531649 4.513938 4.521020 4.180519 0.000000 3.984418 4.276040 2.835147 5.074004 5.135709 2.417547 2.431550 5.346631 6.348480 0.000000 2.674032 3.816834 2.451895 4.621665 4.408225 1.397582 2.800329 4.619695 5.795594 1.399692 0.000000 4.504867 3.715201 2.439635 4.487805 4.810181 2.777133 1.390612 5.116569 5.793852 1.407814 2.421737 0.000000 5.184050 5.768047 4.328273 6.527872 6.593847 3.793085 3.794145 6.718876 7.798350 1.493205 2.515807 2.512470 0.000000 4.570906 2.107299 3.375364 1.113181 2.683654 4.369721 4.095957 2.178329 2.853523 6.099721 5.650908 5.426286 7.567425 0.000000 4.481444 2.111089 2.664159 1.113511 3.432787 3.740868 2.959484 2.175432 4.026834 4.919972 4.751052 4.141687 6.298482 1.784860 0.000000 2.723586 2.182504 3.088868 2.672696 1.111556 3.343977 4.398042 2.810961 2.175105 5.651911 4.716525 5.508541 7.089113 2.794324 3.745679 0.000000 2.786590 2.144284 2.546966 3.427422 1.112334 2.812170 3.649034 3.988024 2.168741 4.759308 3.985436 4.611293 6.134833 3.753301 4.238930 1.789192 0.000000 4.887324 2.583879 2.161369 3.234479 3.873007 3.397596 1.091769 4.400206 4.415241 3.422291 3.892053 2.158648 4.669955 3.887697 2.765233 4.734588 4.062085 0.000000 2.894941 2.876498 2.860044 2.186179 3.652568 2.896953 3.808624 1.097279 4.874356 4.612373 3.865469 4.574498 5.891940 3.102205 2.523112 3.357993 4.223276 4.314780 0.000000 2.922604 2.832943 3.468906 2.188450 2.906377 3.584778 4.698803 1.096679 3.940518 5.782064 4.843600 5.707518 7.159434 2.569881 3.102430 2.185870 3.664515 5.078730 1.761330 0.000000 4.304368 3.494758 4.084196 2.177937 4.132936 4.476935 4.942507 1.094698 4.926162 6.221376 5.569525 5.935132 7.539838 2.499196 2.533726 3.702377 5.018246 5.113440 1.767614 1.767904 0.000000 5.111066 2.658055 3.726441 3.582942 2.181504 4.735244 4.238280 4.799068 1.098068 6.213637 5.887646 5.487586 7.617514 3.285985 4.151935 3.095162 2.559185 3.953364 5.405096 4.753226 5.550695 0.000000 5.079390 2.780777 4.185337 3.006516 2.190345 5.106525 4.986301 3.974028 1.095237 6.975624 6.441274 6.336832 8.455731 2.296087 3.799838 2.515560 3.094724 4.751207 4.847127 3.792060 4.507792 1.762002 0.000000 4.923698 3.418355 4.523698 4.199782 2.176682 5.150537 5.427138 4.978216 1.094518 7.057799 6.403240 6.623702 8.468358 3.811807 5.081534 2.543276 2.469772 5.395377 5.667908 4.539178 5.721813 1.773457 1.771268 0.000000 2.794608 4.704229 3.431694 5.454970 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2.150781 3.236438 2.840938 1.099929 8.117016 6.907138 7.590298 6.422451 4.910010 6.751912 7.912052 8.359631 7.758985 8.793768 8.684883 3.489633 2.788118 1.766478 1.770819 0.000000 1.0832040 0.4710851 0.4135869 -9.91341 -9.91284 -9.90528 -9.90059 -9.89845 -9.88972 -9.87296 -9.87094 -9.18330 -7.00848 -6.99530 -6.99452 -0.85275 -0.81023 -0.76919 -0.70326 -0.68234 -0.66559 -0.65242 -0.60972 -0.56835 -0.54678 -0.53609 -0.50658 -0.45687 -0.43678 -0.42224 -0.41693 -0.40272 -0.38239 -0.38138 -0.37605 -0.36539 -0.35654 -0.34290 -0.34139 -0.33391 -0.32269 -0.31650 -0.31356 -0.30703 -0.29480 -0.28616 -0.27713 -0.26284 -0.22502 -0.21133 -0.16263 -0.03681 -0.03240 0.02388 0.08807 0.09169 0.10043 0.10395 0.11134 0.11579 0.12434 0.13704 0.14233 0.14411 0.15517 0.16233 0.16635 0.16910 0.17677 0.17838 0.18174 0.18582 0.18900 0.19430 0.20237 0.21689 0.22622 0.23727 0.24628 0.25073 0.26268 0.26426 0.27795 0.28918 0.29215 0.30160 0.31530 0.33012 0.33805 0.34077 0.34477 0.35871 0.37181 0.37406 0.38132 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1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 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H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97449 1.00927 1.08635 0.92702 1.79873 1.79028 1.80022 0.22702 0.22798 0.22753 0.87888 0.76894 0.89102 0.83819 0.68605 0.91108 1.15936 0.83082 0.82207 0.81253 0.89280 1.07686 1.05179 0.05575 0.23248 0.26504 1.17436 0.81392 0.75856 0.32123 0.84738 0.90821 0.82354 -0.14296 -0.17641 0.14492 1.17436 0.81418 0.73400 0.62535 0.91857 0.89280 0.80651 0.18883 0.15075 0.08290 1.17435 0.81421 0.73280 0.62456 0.88189 0.83899 0.89952 0.11079 0.11856 0.14085 1.17436 0.81375 0.74638 0.66717 0.92045 0.83641 0.84536 0.08717 -0.01355 0.23477 1.17439 0.81396 0.75614 0.52751 0.93188 0.91412 0.77297 0.05741 0.19308 0.22433 1.17421 0.81436 0.72650 0.66976 0.92917 0.91315 0.88509 0.23113 0.18280 0.15811 1.17424 0.81428 0.72778 0.67238 0.89808 0.91678 0.90277 0.17188 0.21420 0.20123 1.17438 0.81403 0.75955 0.35972 0.91059 0.90359 0.78148 -0.13266 -0.22217 0.14973 1.17434 0.81396 0.74937 0.53164 0.90542 0.92614 0.80670 0.12556 0.20544 0.23248 1.17435 0.81404 0.75029 0.53693 0.93049 0.91225 0.79275 0.09719 0.12744 0.23597 1.17416 0.81430 0.72456 0.72292 0.88289 0.93784 0.93015 0.14421 0.25751 0.23214 0.51454 0.28088 0.51365 0.26179 0.51475 0.28397 0.51230 0.26475 0.51465 0.22529 0.51367 0.24927 0.51344 0.26479 0.51370 0.26986 0.51116 0.25902 0.51630 0.27327 0.51434 0.27545 0.51560 0.22549 0.51920 0.24454 0.51391 0.25853 0.51056 0.25838 0.51022 0.25714 -0.7696 0.7494 0.1696 1.0875 -76.7234 -85.1286 -87.9694 -0.5794 1.5024 0.6907 6.5505 -1.8548 -4.6956 -0.5794 1.5024 0.6907 -43.3494 25.1688 -12.0182 -12.7607 4.9738 -1.7571 -3.9815 5.9572 -6.4993 7.6609 -2573.3934 -775.7179 -642.6622 25.7756 10.2647 23.6484 53.6992 -3.7533 72.6310 -553.6674 -554.1417 -236.0949 21.3104 2.1118 7.6849 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 0 181.57739999999995 AuxInfo=1/0/N:8,9,13,4,5,12,7,11,10,6,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s5;;s6s10;s7s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171145 0.000000 2.844801 1.420816 0.000000 4.551349 1.482973 2.478308 0.000000 3.284354 1.489631 2.497657 2.521690 0.000000 1.837515 2.506111 1.426948 3.776309 3.173177 0.000000 4.131907 2.489882 1.430533 2.900765 3.630810 2.409680 0.000000 5.194142 2.517170 3.788259 1.540810 3.023533 4.894432 4.414864 0.000000 4.574489 2.546757 3.307973 3.124325 1.549308 4.148268 4.004539 3.721232 0.000000 4.105802 4.332599 2.912095 5.165323 5.223490 2.456146 2.463181 6.571917 5.743922 0.000000 2.762538 3.800450 2.490459 4.928982 4.500503 1.406544 2.800443 6.165288 5.277457 1.416929 0.000000 4.620984 3.786548 2.487353 4.285524 4.839979 2.789655 1.407718 5.782994 5.176140 1.417482 2.420545 0.000000 5.304350 5.851379 4.430826 6.644592 6.704671 3.851675 3.860718 8.062338 7.152279 1.518783 2.556953 2.563562 0.000000 5.330251 2.169259 2.955794 1.116214 2.892932 4.358340 3.001646 2.176126 2.905434 5.430700 5.396857 4.368230 6.860244 0.000000 4.775984 2.094652 2.574433 1.105196 3.433824 3.812585 2.673678 2.164485 4.121564 4.851838 4.780660 3.914788 6.256793 1.783315 0.000000 3.719149 2.119861 3.366559 2.771056 1.104961 3.987500 4.534505 2.660234 2.190075 6.175393 5.373263 5.794652 7.668941 3.271553 3.729379 0.000000 2.522057 2.111122 2.624769 3.437735 1.100631 2.772397 3.902754 3.986346 2.178763 4.978049 4.039933 4.894673 6.386455 3.880547 4.198901 1.764538 0.000000 5.015058 2.711240 2.177058 2.571172 3.844158 3.408372 1.094435 4.091833 3.962336 3.443761 3.894501 2.162335 4.724609 2.344637 2.329460 4.662253 4.375972 0.000000 4.793624 2.733830 3.936575 2.186941 3.263152 4.795239 4.765613 1.104080 4.314424 6.657357 6.086817 6.053187 8.132375 3.099506 2.545482 2.741677 4.021493 4.653062 0.000000 5.470508 2.882382 4.274524 2.211357 2.822915 5.337864 5.001332 1.104501 3.275174 7.157447 6.671180 6.401292 8.669599 2.525791 3.101764 2.233885 3.828599 4.677057 1.791689 0.000000 6.205530 3.455663 4.593555 2.175483 4.071923 5.778255 4.968261 1.105344 4.580348 7.221747 6.967673 6.300015 8.668545 2.518223 2.451392 3.730820 5.065290 4.457672 1.792982 1.781587 0.000000 4.649053 2.810826 3.090811 3.482569 2.199511 3.886177 3.516062 4.426888 1.105178 5.087497 4.793319 4.512454 6.407298 3.125515 4.310810 3.110638 2.551567 3.525850 5.045278 4.166876 5.227619 0.000000 5.425009 2.869823 3.802891 2.885402 2.215941 4.880557 4.278553 3.314929 1.105499 6.328611 6.016386 5.546694 7.750747 2.389557 3.921227 2.555639 3.111535 3.950947 4.127582 2.778486 3.980915 1.791426 0.000000 4.993396 3.486802 4.241665 4.132660 2.188303 4.867200 5.026768 4.493817 1.105881 6.558180 5.977291 6.122088 7.917786 3.945458 5.164329 2.531006 2.490552 5.045070 5.006150 3.847637 5.368842 1.789356 1.784768 0.000000 2.832772 4.665738 3.465445 5.880638 5.206580 2.160647 3.894879 7.015686 6.052476 2.182600 1.094921 3.422546 2.773891 6.412842 5.751618 6.010757 4.566107 4.989115 6.824021 7.488899 7.863192 5.600725 6.880306 6.630792 0.000000 5.717352 4.654258 3.468175 4.907081 5.730022 3.886548 2.165491 6.420325 5.891227 2.178096 3.420589 1.097053 2.774143 4.817019 4.443167 6.682134 5.878324 2.473497 6.787086 7.065421 6.795283 5.158479 6.131760 6.859349 4.340422 0.000000 5.208413 6.340251 4.941928 7.276352 7.098929 4.067973 4.641697 8.616237 7.670105 2.180211 2.665235 3.475461 1.103638 7.602634 6.921528 8.019196 6.631456 5.598968 8.570167 9.204962 9.293127 6.977984 8.368485 8.353768 2.422938 3.837964 0.000000 6.022738 6.340599 4.949150 6.943586 7.359874 4.529630 4.197985 8.352550 7.840917 2.181152 3.331033 2.846555 1.105920 7.160082 6.395109 8.284289 7.150612 4.932944 8.416986 9.061708 8.845030 7.127208 8.333890 8.686234 3.602527 2.754481 1.784569 0.000000 5.964446 6.337339 4.938096 7.121852 7.064006 4.471698 4.252107 8.596656 7.288438 2.181028 3.249886 2.942151 1.107017 7.183567 6.825084 8.094323 6.748923 5.009270 8.777557 9.123098 9.201413 6.421791 7.884878 8.001211 3.482186 2.930475 1.782786 1.779898 0.000000 0.9798842 0.4511554 0.3678556 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32198 LenC2= 6097 LenP2D= 20203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.52D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -942.485722393924 -942.571103183198 -0.085380789274 -942.773160754734 -0.202057571536 -942.772968119904 0.000192634830 -942.799888404486 -0.026920284583 -942.800147080569 -0.000258676083 -942.800177074141 -0.000029993571 -942.800187827803 -0.000010753663 -942.800313945084 -0.000126117281 -942.800313616086 0.000000328998 -942.800314165936 -0.000000549850 -942.800314251544 -0.000000085607 -942.800314265435 -0.000000013891 -942.800314265652 -0.000000000217 -942.800314265680 -0.000000000028 -942.800314265692 -0.000000000013 -942.800314266 16 9.394904558598e+02 -4.042085736790e+03 1.245925771873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02790850e-01 2.94829734e-01 6.67361294e-02 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 17 7 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 0.019150404 -0.041349248 0.015816150 -0.004458615 -0.017876258 0.007826577 0.011270299 0.015031486 -0.007542659 0.005611324 0.013878966 -0.007915348 0.003331022 0.005218039 -0.005458016 -0.012660527 0.019984059 -0.009331040 0.000986861 0.003605421 0.001027987 -0.001269429 -0.004262944 0.004876497 0.000984462 0.000368272 -0.003533360 -0.004756318 -0.000992712 0.000501876 -0.004134235 0.000148413 -0.001084012 -0.003975138 0.005189456 -0.000128094 -0.012311153 -0.001555853 0.000110695 -0.003696216 -0.000181570 0.001306347 0.002305967 -0.003436321 -0.000608878 -0.001139528 -0.000026204 -0.001683499 0.001952647 0.004580297 0.003839825 0.003340304 -0.000113677 -0.001059838 -0.004319015 0.000482374 0.001100526 0.003157055 -0.003406437 -0.000660411 0.003991987 0.004824054 0.004807587 -0.003584963 0.001588062 -0.002286539 0.004772729 0.002383866 0.004152034 0.004752960 -0.006083983 -0.003011873 -0.001411610 -0.002771583 0.001130239 -0.003396581 0.003568269 -0.001615125 0.000020858 -0.003772751 0.001419646 -0.002226256 0.003595341 0.001753376 -0.002289295 0.001383167 -0.003750669 0.041349248 0.007485160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.816685465897 -942.816693670962 -0.000008205065 -942.816693623969 0.000000046992 -942.816693689573 -0.000000065603 -942.816693693606 -0.000000004033 -942.816693694198 -0.000000000592 -942.816693694226 -0.000000000029 -942.816693694252 -0.000000000026 -942.816693694 8 9.389081197629e+02 -3.991299865563e+03 1.220848301758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692848 -14.004511 -9.954052 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16.511349 34.872068 57.408791 57.407827 57.411872 57.409105 57.409446 57.390568 57.384079 57.381709 57.389259 57.398403 57.382985 80.069724 561.956630 9.389081197630D+02 PT3137.800S 2018-04-10T16:21:33.000+02:00 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 Cl N 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 -0.010894 -0.199509 0.527255 -0.388241 -0.336531 -0.312275 -0.365802 -0.684282 -0.693631 0.501760 -0.471036 -0.371703 -0.820673 0.204583 0.224557 0.201276 0.222943 0.260057 0.237061 0.221764 0.216440 0.229820 0.210425 0.210202 0.258910 0.236254 0.227560 0.231065 0.232645 0.00000 -9.91984 -9.91264 -9.90673 -9.90360 -9.90212 -9.89172 -9.88781 -9.88346 -9.17189 -6.99748 -6.98413 -6.98359 -0.85595 -0.78955 -0.75212 -0.70066 -0.68806 -0.66150 -0.65625 -0.61007 -0.58074 -0.54685 -0.53209 -0.50519 -0.46649 -0.43281 -0.42404 -0.41616 -0.39908 -0.38454 -0.37347 -0.37237 -0.36997 -0.35784 -0.34161 -0.33785 -0.33435 -0.32810 -0.31875 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22.70769 22.79047 31.58163 217.75280 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69285 -14.00451 -9.95405 -9.94670 -9.92680 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97463 1.01017 1.08638 0.93005 1.80125 1.78510 1.80122 0.22734 0.22883 0.22798 0.90469 0.69693 0.89778 0.92688 0.64229 0.96057 1.15919 0.83106 0.81090 0.76404 0.91145 1.04528 1.10627 0.05691 0.17899 0.31164 1.17438 0.81402 0.76075 0.31828 0.84362 0.91750 0.81156 -0.11976 -0.22815 0.18368 1.17433 0.81426 0.73206 0.62621 0.90117 0.83342 0.89402 0.11427 0.12048 0.13591 1.17433 0.81422 0.73196 0.64369 0.89041 0.88495 0.85268 0.14952 0.13570 0.10990 1.17449 0.81383 0.74101 0.71248 0.91672 0.75583 0.85800 0.11261 -0.04500 0.24595 1.17435 0.81405 0.75002 0.53181 0.92307 0.91305 0.78807 0.04150 0.13988 0.25881 1.17424 0.81432 0.72371 0.69854 0.88432 0.92273 0.90271 0.16107 0.22547 0.20353 1.17425 0.81438 0.72557 0.67860 0.91553 0.90799 0.88232 0.22617 0.19648 0.16039 1.17440 0.81408 0.75586 0.38472 0.89203 0.90622 0.78061 -0.11141 -0.26249 0.19661 1.17438 0.81400 0.75097 0.54031 0.89673 0.93655 0.78667 0.12232 0.17686 0.23493 1.17438 0.81404 0.74878 0.56224 0.91013 0.92933 0.77610 0.09599 0.13371 0.24292 1.17420 0.81433 0.72335 0.72990 0.87240 0.93525 0.92255 0.15223 0.25834 0.22536 0.51461 0.29735 0.51535 0.25363 0.51763 0.25857 0.51366 0.24565 0.51747 0.23885 0.50821 0.25751 0.51238 0.26869 0.50936 0.27440 0.50954 0.26117 0.51230 0.27183 0.50890 0.27112 0.51285 0.23314 0.51597 0.25625 0.51127 0.26364 0.50858 0.26362 0.50768 0.26109 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 Cl N 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 -0.069950 -0.175719 0.524107 -0.346128 -0.387352 -0.285912 -0.334614 -0.710641 -0.681676 0.469372 -0.433723 -0.387614 -0.807905 0.188040 0.231026 0.223798 0.240695 0.243687 0.234285 0.218932 0.216239 0.229291 0.215874 0.219979 0.254004 0.227786 0.225090 0.227797 0.231231 0.00000 1.91531629e-01 8.74091891e-01 -2.61910020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4868 2.2217 -0.6657 2.3699 -75.2297 -86.1398 -88.4959 0.1265 2.2828 2.3635 8.0587 -2.8513 -5.2074 0.1265 2.2828 2.3635 -9.5872 71.1995 -14.3612 -0.0180 17.5507 -11.5174 7.8264 20.8142 -7.3616 4.6486 -2703.6667 -1061.1688 -552.6709 -30.7010 -173.9738 -34.0427 -0.4193 -192.8901 2.5663 -615.6379 -565.2410 -272.6421 7.5761 -58.0926 -11.0640 0 -942.8166937 6.815E-9 3.394E-5 5.9914763,-2.1198903,-3.871586,0.0940718,1.6972155,1.7572165 C01 [X(C11H16Cl1N1)] 0.1915316 0.8740919 -0.26191 @ -0.000038883 0.000108261 -0.000022215 -0.000055383 -0.000030027 -0.000142732 0.000099155 -0.000047866 0.000083518 0.000033806 -0.000032803 -0.000008997 -0.000019671 -0.000003307 0.000095335 0.000014771 -0.000084317 0.000012004 -0.000061466 0.000037358 -0.000023813 0.000021519 0.000041518 0.000010301 0.000014895 0.000035333 -0.000006101 -0.000025750 -0.000009586 -0.000001812 0.000005667 0.000034596 -0.000009578 0.000034132 -0.000006326 0.000017223 0.000019792 0.000008435 0.000006977 -0.000005331 0.000009576 0.000011564 0.000018240 -0.000024051 0.000005726 -0.000047975 0.000014050 -0.000023490 -0.000015976 -0.000009179 -0.000007469 0.000004598 -0.000005307 -0.000007646 -0.000006660 -0.000014615 -0.000009820 -0.000012989 -0.000000892 0.000045423 0.000011811 -0.000014126 -0.000010485 -0.000002398 -0.000013386 0.000011507 -0.000013208 -0.000012409 -0.000023001 0.000008164 -0.000002230 0.000003134 0.000001339 0.000001864 -0.000005365 0.000010548 0.000001544 0.000010119 0.000000159 0.000016086 0.000007112 0.000011588 0.000009932 -0.000016317 -0.000004493 -0.000008127 -0.000001100 181.57739999999995 AuxInfo=1/0/N:8,9,13,4,5,12,7,11,10,6,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s5;;s6s10;s7s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291901 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.57739999999995 0 1 AuxInfo=1/0/N:8,9,13,4,5,12,7,11,10,6,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s5;;s6s10;s7s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12118.inp" -scrdir="/scratch/" chk=000291901-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 000291901 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 35 14 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 34.9688527 14.0030740 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 3 2 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 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| 0.000242 0.000073 0.123676 0.032129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.317826e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.7267526750 170 388 170 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.57739999999995 AuxInfo=1/0/N:8,9,13,4,5,12,7,11,10,6,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s5;;s6s10;s7s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171146 0.000000 2.844801 1.420816 0.000000 4.551350 1.482973 2.478308 0.000000 3.284355 1.489632 2.497658 2.521690 0.000000 1.837515 2.506112 1.426948 3.776309 3.173178 0.000000 4.131907 2.489882 1.430533 2.900765 3.630810 2.409681 0.000000 5.194141 2.517170 3.788259 1.540810 3.023533 4.894432 4.414864 0.000000 4.574489 2.546756 3.307973 3.124325 1.549308 4.148268 4.004540 3.721232 0.000000 4.105803 4.332599 2.912095 5.165323 5.223491 2.456147 2.463181 6.571917 5.743922 0.000000 2.762538 3.800449 2.490459 4.928982 4.500503 1.406544 2.800442 6.165287 5.277457 1.416929 0.000000 4.620983 3.786548 2.487353 4.285524 4.839979 2.789655 1.407718 5.782993 5.176140 1.417481 2.420545 0.000000 5.304349 5.851379 4.430826 6.644592 6.704671 3.851675 3.860718 8.062337 7.152279 1.518782 2.556952 2.563562 0.000000 5.330251 2.169258 2.955794 1.116213 2.892932 4.358339 3.001646 2.176126 2.905433 5.430700 5.396856 4.368230 6.860243 0.000000 4.775984 2.094652 2.574433 1.105197 3.433824 3.812585 2.673678 2.164485 4.121563 4.851837 4.780659 3.914787 6.256792 1.783315 0.000000 3.719149 2.119861 3.366560 2.771057 1.104962 3.987500 4.534506 2.660234 2.190075 6.175394 5.373263 5.794653 7.668941 3.271553 3.729379 0.000000 2.522057 2.111122 2.624769 3.437735 1.100631 2.772397 3.902755 3.986346 2.178763 4.978049 4.039933 4.894673 6.386455 3.880546 4.198901 1.764538 0.000000 5.015059 2.711240 2.177058 2.571172 3.844158 3.408373 1.094434 4.091834 3.962337 3.443760 3.894501 2.162335 4.724609 2.344637 2.329460 4.662254 4.375972 0.000000 4.793624 2.733830 3.936575 2.186942 3.263152 4.795239 4.765613 1.104079 4.314424 6.657357 6.086817 6.053187 8.132375 3.099506 2.545483 2.741677 4.021493 4.653063 0.000000 5.470508 2.882382 4.274525 2.211357 2.822914 5.337864 5.001332 1.104501 3.275173 7.157447 6.671180 6.401292 8.669599 2.525791 3.101764 2.233885 3.828598 4.677057 1.791689 0.000000 6.205530 3.455663 4.593555 2.175483 4.071923 5.778256 4.968262 1.105345 4.580348 7.221747 6.967673 6.300015 8.668546 2.518224 2.451393 3.730820 5.065290 4.457673 1.792982 1.781587 0.000000 4.649053 2.810825 3.090811 3.482569 2.199511 3.886176 3.516062 4.426888 1.105179 5.087497 4.793319 4.512453 6.407298 3.125514 4.310810 3.110638 2.551566 3.525850 5.045278 4.166876 5.227619 0.000000 5.425009 2.869823 3.802892 2.885402 2.215940 4.880557 4.278553 3.314930 1.105498 6.328611 6.016386 5.546694 7.750747 2.389558 3.921228 2.555639 3.111534 3.950948 4.127582 2.778486 3.980915 1.791426 0.000000 4.993396 3.486802 4.241665 4.132659 2.188302 4.867199 5.026768 4.493817 1.105880 6.558180 5.977291 6.122087 7.917786 3.945457 5.164329 2.531006 2.490551 5.045070 5.006149 3.847636 5.368841 1.789356 1.784767 0.000000 2.832773 4.665739 3.465445 5.880639 5.206581 2.160648 3.894880 7.015686 6.052477 2.182600 1.094921 3.422546 2.773890 6.412842 5.751618 6.010758 4.566108 4.989115 6.824022 7.488899 7.863192 5.600724 6.880306 6.630792 0.000000 5.717352 4.654258 3.468175 4.907081 5.730023 3.886548 2.165491 6.420325 5.891228 2.178096 3.420589 1.097054 2.774143 4.817019 4.443167 6.682135 5.878324 2.473497 6.787087 7.065421 6.795283 5.158478 6.131760 6.859349 4.340421 0.000000 5.208412 6.340250 4.941928 7.276352 7.098929 4.067973 4.641697 8.616236 7.670105 2.180211 2.665235 3.475461 1.103638 7.602634 6.921528 8.019196 6.631456 5.598967 8.570167 9.204962 9.293127 6.977983 8.368485 8.353768 2.422937 3.837964 0.000000 6.022738 6.340599 4.949150 6.943587 7.359874 4.529630 4.197985 8.352549 7.840917 2.181152 3.331033 2.846555 1.105920 7.160082 6.395109 8.284289 7.150612 4.932943 8.416986 9.061708 8.845030 7.127208 8.333891 8.686234 3.602527 2.754480 1.784569 0.000000 5.964446 6.337339 4.938096 7.121853 7.064006 4.471698 4.252107 8.596656 7.288439 2.181029 3.249887 2.942151 1.107018 7.183567 6.825083 8.094323 6.748923 5.009270 8.777557 9.123098 9.201413 6.421791 7.884878 8.001211 3.482186 2.930474 1.782787 1.779898 0.000000 C11H16ClN 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 0 181.57739999999995 AuxInfo=1/0/N:8,9,13,4,5,12,7,11,10,6,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29ClNC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s5;;s6s10;s7s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9798843 0.4511554 0.3678556 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= 6555 NPrTT= 32198 LenC2= 6097 LenP2D= 20203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.52D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -942.527515597522 -942.598036087994 -0.070520490472 -942.781651688795 -0.183615600801 -942.782362794637 -0.000711105842 -942.815824747984 -0.033461953347 -942.816394335033 -0.000569587049 -942.816438360222 -0.000044025189 -942.816467426807 -0.000029066585 -942.816468790338 -0.000001363531 -942.816692205992 -0.000223415653 -942.816692375045 -0.000000169054 -942.816692364761 0.000000010284 -942.816692526619 -0.000000161858 -942.816692532930 -0.000000006310 -942.816692533535 -0.000000000605 -942.816692533564 -0.000000000029 -942.816692533570 -0.000000000006 -942.816692534 17 9.389082298917e+02 -3.991300100764e+03 1.220848425664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148957. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.89D-15 1.11D-09 XBig12= 3.48D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 9.88D+01 1.51D+00. 87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 3.43D-01 6.60D-02. 87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 7.93D-05 8.24D-04. 46 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 6.96D-09 7.71D-06. 3 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 3.93D-13 4.87D-08. 2 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 2.78D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.668 7.464 139.790 -2.255 -1.797 88.854 316.972 19.370 276.574 -7.898 -9.262 132.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1363.800S 2018-04-10T16:27:21.000+02:00 -100.69284 -14.00450 -9.95404 -9.94669 -9.92680 -9.91984 -9.91265 -9.90673 -9.90360 -9.90212 -9.89172 -9.88782 -9.88345 -9.17188 -6.99747 -6.98413 -6.98358 -0.85594 -0.78955 -0.75212 -0.70066 -0.68807 -0.66150 -0.65625 -0.61007 -0.58074 -0.54685 -0.53209 -0.50519 -0.46649 -0.43281 -0.42404 -0.41616 -0.39908 -0.38454 -0.37347 -0.37237 -0.36997 -0.35784 -0.34161 -0.33784 -0.33435 -0.32810 -0.31875 -0.31708 -0.30687 -0.30072 -0.29795 -0.27382 -0.25488 -0.23190 -0.21397 -0.16130 -0.03837 -0.02860 -0.00805 0.07626 0.08725 0.09565 0.09812 0.10734 0.11498 0.11705 0.12786 0.13804 0.14151 0.14899 0.15652 0.16117 0.16594 0.16707 0.17303 0.17623 0.18136 0.18521 0.19759 0.20442 0.21491 0.21658 0.23629 0.24325 0.24992 0.25764 0.26524 0.27577 0.28344 0.29004 0.30108 0.31542 0.32372 0.33367 0.34242 0.34595 0.35643 0.35993 0.37749 0.38926 0.38984 0.39297 0.40427 0.41955 0.42646 0.43215 0.44068 0.44301 0.46156 0.46644 0.48317 0.49920 0.50476 0.54263 0.55069 0.55904 0.61375 0.62574 0.64106 0.66850 0.70231 0.72224 0.73500 0.75865 0.78409 0.79833 0.82479 0.88645 0.89529 0.91842 0.92823 0.94478 0.94598 0.97185 1.00106 1.01318 1.02712 1.04141 1.06307 1.06954 1.07811 1.08389 1.10192 1.11453 1.11669 1.14215 1.16102 1.18000 1.22400 1.26340 1.27520 1.31640 1.34526 1.36113 1.46925 1.56812 5.90081 5.92354 5.95770 8.84888 22.29917 22.52705 22.54523 22.56399 22.58780 22.62903 22.63621 22.64806 22.67116 22.70769 22.79047 31.58164 217.75280 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 Cl N 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 -0.069911 -0.175428 0.524109 -0.346457 -0.387557 -0.285760 -0.334767 -0.710479 -0.681622 0.469422 -0.433896 -0.387668 -0.807861 0.188097 0.231064 0.223802 0.240733 0.243712 0.234262 0.218922 0.216235 0.229278 0.215872 0.219982 0.254044 0.227798 0.225077 0.227780 0.231218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N C C C C C C C C C C C -0.069911 -0.175428 0.524109 0.072704 0.076978 -0.285760 -0.091055 -0.041059 -0.016491 0.469422 -0.179852 -0.159870 -0.123786 0.00000 1.71919034e-01 -8.70603998e-01 2.86203332e-01 1.89668147e+02 7.46384919e+00 1.39789604e+02 -2.25490931e+00 -1.79738330e+00 8.88535196e+01 -39.6075 -7.6527 -4.5667 -0.0033 -0.0027 -0.0017 8.8710 50.3271 55.3795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.3878 50.2807 55.3769 74.5777 109.1670 149.0779 177.1783 184.5882 207.4467 230.0677 268.6099 289.1336 308.6611 319.7099 368.3617 397.4694 429.7564 468.7436 500.9859 523.8368 567.6699 663.4431 667.9471 716.8731 772.8027 803.2009 820.1168 835.3311 871.1495 897.4442 927.8438 944.8043 991.9871 1012.2558 1033.8519 1044.6634 1060.4799 1075.6908 1115.9117 1144.8110 1152.6486 1188.3396 1218.7944 1259.6198 1272.1376 1291.2754 1339.0707 1344.7793 1361.0288 1374.5218 1381.2925 1387.9580 1398.7458 1400.0238 1464.0071 1466.4816 1470.0598 1473.5114 1475.9736 1480.8118 1488.2407 1493.3622 1503.6426 1549.3728 1620.0858 2890.6546 2974.2644 2978.4174 2987.5175 3018.5700 3032.2258 3051.5519 3067.2891 3078.5650 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