Gaussian 09 GINC-KIMIK2021 CBGUSER 000246967 EM64L-G09RevD.01 29-Jan-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 187.56539999999995 0 1 AuxInfo=1/0/N:7,8,13,10,6,11,12,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:20ClNN2N2N2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s3;s3s9;s1s5s11;s4s5;s6;s7;s7;s8;s8;s10;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19217.inp" -scrdir="/scratch/" chk=000246967.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 000246967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 13 12 6 9 10 10 11 9 13 12 13 7 8 14 8 15 16 17 18 11 19 12 20 1.7037 1.4552 1.3966 1.4326 1.3387 1.4008 1.3731 1.351 1.3465 1.3859 1.5279 1.5207 1.1033 1.5115 1.0885 1.0901 1.0947 1.0894 1.4544 1.0834 1.4136 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 10 9 12 2 2 2 7 8 6 6 8 8 15 6 6 7 7 17 2 2 4 2 2 3 3 3 9 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 11 13 13 7 8 14 14 14 15 16 15 16 16 17 18 17 18 18 4 11 11 3 19 19 9 12 12 5 11 11 5 20 20 128.8706 124.8991 106.2234 105.8478 114.2788 118.6721 118.9264 120.4933 110.9495 119.3824 119.1262 119.1165 119.8108 120.3287 119.2712 110.3552 119.9464 118.7852 119.8082 120.4879 109.8441 131.0073 105.5082 123.483 112.5093 121.5318 125.9585 109.9065 133.8038 116.2894 118.7472 120.6531 120.5997 126.6765 117.7262 115.5974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 10 10 13 13 9 9 13 13 12 12 2 2 14 14 2 2 14 14 15 15 16 16 2 2 4 4 3 3 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 9 9 13 13 12 12 13 13 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 8 14 7 8 14 4 11 4 11 3 19 3 19 2 19 9 12 2 11 5 20 1 11 4 20 15 16 15 16 17 18 17 18 17 18 17 18 3 12 3 12 1 5 1 5 93.7482 24.153 -121.9768 -85.1686 -154.7637 59.1065 0.696 -179.7437 179.7707 -0.669 179.7969 -0.4332 0.6753 -179.5549 -0.3596 179.8827 -0.0843 179.7317 179.2418 -0.2502 0.1116 -179.9264 179.9434 -0.0513 0.0371 -179.9256 139.4463 -1.631 -1.813 -142.8903 -1.7605 -141.5363 141.6688 1.893 -142.0385 0.268 0.1371 142.4436 0.4901 -179.3618 -179.9078 0.2404 0.122 -179.8834 179.9291 -0.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4302 LenP2D= 14981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.80D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00958 0.01663 0.01711 0.01724 0.01960 0.01998 0.02113 0.02177 0.02595 0.02797 0.02940 0.03181 0.03482 0.03853 0.04440 0.05255 0.08189 0.09922 0.10684 0.14845 0.15742 0.16043 0.16362 0.17434 0.19411 0.23627 0.23710 0.24725 0.25042 0.25106 0.26277 0.26933 0.27687 0.30043 0.30981 0.33351 0.33489 0.33732 0.34310 0.34834 0.34946 0.35192 0.35688 0.37825 0.38966 0.42585 0.43416 0.46664 0.47337 0.49918 0.52568 0.53447 0.55680 RFO step: Lambda=-4.80929970D-08. 1 2 0.00014090 0.00000004 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.42307 2.74310 2.64322 2.65835 2.53954 2.65462 2.56628 2.57563 2.53724 2.59929 2.90075 2.89019 2.06807 2.90081 2.06512 2.06712 2.06483 2.06428 2.72453 2.05632 2.66843 2.06475 2.21324 2.21804 1.84981 1.81420 1.96738 2.06897 2.07507 2.07894 1.98034 2.05847 2.04943 2.04862 2.05513 2.07821 2.04719 2.00249 2.04562 2.04440 2.05652 2.08061 2.00066 2.24611 1.83675 2.20033 1.99065 2.11728 2.17525 1.93331 2.35074 1.99913 2.06290 2.10204 2.11825 2.21232 2.04315 2.02771 2.32586 1.10616 -1.41987 -0.89525 -2.11495 1.64220 -0.05699 3.08485 -3.13261 0.00922 -3.08617 0.05712 -0.01079 3.13250 0.00714 -3.13621 -0.00081 3.13686 -3.14046 0.00084 0.00061 -3.14117 -3.14141 -0.00103 -0.00052 3.14126 2.47388 -0.03237 -0.03685 -2.54310 0.00823 -2.47336 2.51042 0.02882 -2.55542 0.00364 -0.01336 2.54570 -0.00549 3.13916 3.13634 -0.00219 0.00499 -3.13536 -3.14063 0.00221 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00008 -0.00008 0.00002 0.00005 0.00008 0.00003 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00004 0.00007 0.00002 -0.00009 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00008 0.00016 0.00009 -0.00016 -0.00008 -0.00015 -0.00015 -0.00002 0.00004 0.00017 0.00003 0.00012 -0.00017 -0.00007 0.00008 -0.00002 0.00004 -0.00006 0.00028 0.00012 -0.00032 0.00035 -0.00010 -0.00006 0.00030 -0.00036 0.00005 0.00012 0.00006 0.00012 -0.00016 -0.00006 -0.00011 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00014 -0.00006 -0.00001 0.00007 0.00004 0.00001 -0.00006 -0.00010 0.00003 -0.00010 -0.00008 -0.00001 -0.00001 -0.00009 -0.00004 0.00001 -0.00007 -0.00003 -0.00009 -0.00006 0.00005 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00011 0.00000 0.00003 -0.00001 -0.00009 0.00008 0.00003 0.00002 0.00001 0.00007 0.00012 0.00017 0.00020 -0.00026 -0.00039 0.00002 0.00016 0.00005 -0.00025 0.00002 0.00008 0.00015 -0.00022 -0.00009 0.00008 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00010 -0.00009 0.00006 -0.00008 0.00002 -0.00005 0.00002 0.00003 -0.00001 -0.00017 0.00000 0.00032 0.00015 0.00032 0.00016 0.00020 -0.00011 -0.00008 -0.00013 -0.00031 0.00013 -0.00005 -0.00013 0.00006 0.00007 0.00012 0.00014 0.00010 -0.00019 0.00012 0.00012 -0.00003 0.00016 -0.00015 -0.00023 -0.00056 -0.00040 -0.00072 0.00039 -0.00009 0.00043 -0.00005 0.00017 -0.00022 -0.00013 -0.00051 0.00000 -0.00003 0.00004 0.00000 -0.00025 -0.00009 -0.00020 -0.00004 -0.00001 -0.00008 -0.00008 0.00000 -0.00002 -0.00010 -0.00003 -0.00001 -0.00006 -0.00002 -0.00007 -0.00007 0.00004 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00009 0.00000 0.00005 -0.00001 -0.00011 0.00009 0.00003 0.00003 0.00002 0.00007 0.00004 0.00009 0.00022 -0.00021 -0.00030 0.00005 0.00014 0.00008 -0.00022 -0.00002 0.00008 0.00019 -0.00015 -0.00007 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00008 -0.00007 0.00007 -0.00007 0.00001 -0.00005 0.00005 0.00000 0.00007 -0.00001 0.00008 0.00016 0.00008 0.00017 0.00001 0.00018 -0.00007 0.00010 -0.00010 -0.00019 -0.00003 -0.00012 -0.00005 0.00004 0.00011 0.00006 0.00042 0.00022 -0.00050 0.00047 0.00002 -0.00010 0.00046 -0.00051 -0.00018 -0.00044 -0.00034 -0.00060 0.00023 -0.00015 0.00032 -0.00006 0.00017 -0.00024 -0.00011 -0.00052 -0.00013 -0.00009 0.00003 0.00007 -0.00021 -0.00008 -0.00026 -0.00014 3.42306 2.74302 2.64315 2.65834 2.53952 2.65451 2.56625 2.57562 2.53718 2.59926 2.90069 2.89012 2.06811 2.90081 2.06514 2.06713 2.06483 2.06425 2.72461 2.05633 2.66848 2.06474 2.21313 2.21812 1.84984 1.81423 1.96740 2.06903 2.07510 2.07903 1.98056 2.05826 2.04912 2.04866 2.05527 2.07829 2.04697 2.00247 2.04570 2.04459 2.05637 2.08054 2.00065 2.24611 1.83673 2.20035 1.99063 2.11726 2.17529 1.93330 2.35082 1.99906 2.06296 2.10197 2.11825 2.21227 2.04320 2.02772 2.32593 1.10615 -1.41979 -0.89510 -2.11488 1.64237 -0.05698 3.08502 -3.13268 0.00932 -3.08628 0.05693 -0.01082 3.13238 0.00709 -3.13617 -0.00070 3.13692 -3.14004 0.00106 0.00011 -3.14070 -3.14139 -0.00113 -0.00006 3.14076 2.47371 -0.03281 -0.03719 -2.54370 0.00847 -2.47351 2.51074 0.02877 -2.55525 0.00339 -0.01347 2.54518 -0.00562 3.13907 3.13637 -0.00212 0.00478 -3.13544 -3.14089 0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.000549 0.000141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.115624e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 13 12 6 9 10 10 11 9 13 12 13 7 8 14 8 15 16 17 18 11 19 12 20 1.8114 1.4516 1.3987 1.4067 1.3439 1.4048 1.358 1.363 1.3426 1.3755 1.535 1.5294 1.0944 1.535 1.0928 1.0939 1.0927 1.0924 1.4418 1.0882 1.4121 1.0926 -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 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 6 6 9 10 9 12 2 2 2 7 8 6 6 8 8 15 6 6 7 7 17 2 2 4 2 2 3 3 3 9 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 11 13 13 7 8 14 14 14 15 16 15 16 16 17 18 17 18 18 4 11 11 3 19 19 9 12 12 5 11 11 5 20 20 126.8093 127.0841 105.9863 103.946 112.7223 118.543 118.8925 119.1144 113.465 117.9416 117.4236 117.377 117.7503 119.0725 117.2951 114.7342 117.2051 117.1353 117.8299 119.2099 114.6297 128.6925 105.2379 126.0696 114.056 121.3112 124.6328 110.7704 134.6874 114.5419 118.1952 120.4382 121.3666 126.7565 117.064 116.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 10 10 13 13 9 9 13 13 12 12 2 2 14 14 2 2 14 14 15 15 16 16 2 2 4 4 3 3 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 9 9 13 13 12 12 13 13 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 7 8 14 7 8 14 4 11 4 11 3 19 3 19 2 19 9 12 2 11 5 20 1 11 4 20 15 16 15 16 17 18 17 18 17 18 17 18 3 12 3 12 1 5 1 133.2621 63.3783 -81.3528 -51.2942 -121.1779 94.0909 -3.2653 176.7488 -179.4856 0.5285 -176.8247 3.2725 -0.6181 179.4791 0.4093 -179.6917 -0.0466 179.7289 -179.9352 0.0479 0.0352 -179.9761 -179.9896 -0.0592 -0.0299 179.9812 141.7431 -1.8548 -2.1111 -145.709 0.4717 -141.7132 143.8364 1.6514 -146.415 0.2083 -0.7655 145.8579 -0.3146 179.8609 179.699 -0.1255 0.286 -179.6428 -179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.56539999999995 AuxInfo=1/0/N:7,8,13,10,6,11,12,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:20ClNN2N2N2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s3;s3s9;s1s5s11;s4s5;s6;s7;s7;s8;s8;s10;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.976683 0.000000 3.283468 2.304942 0.000000 4.543761 2.520450 3.645936 0.000000 2.631023 4.116776 3.758352 2.446015 0.000000 6.414491 1.455214 3.690701 3.212328 5.289078 0.000000 7.282379 2.569643 4.586836 4.025343 6.125737 1.527913 0.000000 7.154442 2.583809 4.854081 3.168394 5.540579 1.520707 1.511483 0.000000 4.029190 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-36.6173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56539999999995 AuxInfo=1/0/N:7,8,13,10,6,11,12,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:20ClNN2N2N2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s3;s3s9;s1s5s11;s4s5;s6;s7;s7;s8;s8;s10;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.057087 0.000000 3.365078 2.307839 0.000000 4.644653 2.485069 3.649429 0.000000 2.717008 4.090573 3.768860 2.448136 0.000000 6.481733 1.451586 3.700340 3.119723 5.222371 0.000000 7.496399 2.572268 4.490400 4.398614 6.438698 1.535013 0.000000 7.280083 2.570335 4.763534 3.452115 5.720221 1.529421 1.535044 0.000000 4.102720 1.398734 2.342749 1.358015 2.714809 2.548839 3.783133 3.301871 0.000000 4.644051 1.406738 1.343869 3.572507 4.496835 2.559026 3.229561 3.723324 2.240353 0.000000 2.804786 2.257249 1.404762 2.495675 2.402156 3.677309 4.743913 4.554426 1.441757 2.165478 0.000000 1.811413 3.560704 2.599469 2.833994 1.342648 4.905114 6.031112 5.625469 2.400801 3.568632 1.412074 0.000000 4.002748 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4.816447 4.552223 5.206413 2.099193 2.100442 5.183934 6.423628 5.296431 3.261867 5.481684 3.826803 3.303168 1.092616 5.423254 7.311394 6.761206 4.870178 5.573330 6.535284 0.000000 1.6538705 0.4407856 0.3575692 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4290 LenP2D= 14920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.68D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -987.121033720216 -987.096418941230 0.024614778986 -987.249398558802 -0.152979617571 -987.260143130064 -0.010744571262 -987.282792913444 -0.022649783380 -987.285361689641 -0.002568776197 -987.285501765535 -0.000140075894 -987.285536554589 -0.000034789054 -987.285537977696 -0.000001423107 -987.285611971025 -0.000073993329 -987.285611982974 -0.000000011949 -987.285612096635 -0.000000113661 -987.285612263314 -0.000000166679 -987.285612266002 -0.000000002687 -987.285612266297 -0.000000000295 -987.285612266291 0.000000000006 -987.285612266307 -0.000000000016 -987.285612266 17 9.837945347993e+02 -3.988682158064e+03 1.183187683270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27661983e+00 1.29048412e-03 -1.55961918e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.039205076 0.026823680 0.001608872 0.002551279 0.005917825 0.002206816 0.004359066 0.007938949 -0.000863189 -0.014003588 0.006970938 -0.002878701 -0.004039175 -0.009756950 0.000491444 0.005309573 0.005105857 -0.008837386 -0.011358587 0.008552058 0.008905335 0.002613597 -0.016852012 0.002106670 0.016878974 -0.002697998 0.000625825 0.003186631 -0.023272851 0.002870825 -0.016844124 -0.003165329 -0.001106217 -0.036816583 -0.022304086 -0.001674366 0.011988468 0.002098912 0.001423866 -0.001210885 -0.002929286 0.005992329 -0.004310848 -0.000177025 -0.005157291 0.007184984 -0.000620996 0.000724928 0.003422088 0.005894183 -0.000379545 -0.004380008 0.002989049 -0.004575232 -0.001925013 0.002462858 -0.000457473 -0.001810923 0.007022224 -0.001027508 0.039205076 0.010738215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.294081401027 -987.294107249528 -0.000025848502 -987.294107253868 -0.000000004340 -987.294107328701 -0.000000074833 -987.294107344782 -0.000000016080 -987.294107349704 -0.000000004922 -987.294107349869 -0.000000000165 -987.294107349892 -0.000000000023 -987.294107349891 0.000000000001 -987.294107350 9 9.836851650988e+02 -3.976218396360e+03 1.176977082598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709133 -14.091964 -14.033488 -14.027920 -14.024187 -10.017397 -10.002004 -9.992596 -9.986220 -9.979632 -9.968588 -9.935988 -9.931145 -9.187943 -7.013856 -7.000567 -6.998954 -0.981344 -0.928099 -0.869966 -0.846810 -0.797037 -0.777726 -0.721356 -0.633739 -0.623410 -0.613548 -0.568417 -0.542722 -0.519494 -0.497936 -0.482909 -0.467624 -0.436124 -0.433839 -0.417107 -0.395166 -0.387201 -0.375282 -0.352927 -0.337861 -0.308072 -0.300984 -0.280132 -0.276446 -0.271530 -0.260203 -0.248793 -0.239792 -0.222644 -0.097645 -0.067550 -0.032069 -0.018188 0.052035 0.060006 0.064843 0.069553 0.071742 0.090166 0.103306 0.115603 0.131386 0.146636 0.165684 0.183229 0.190246 0.194322 0.204290 0.214675 0.226813 0.231597 0.242647 0.249550 0.250302 0.261689 0.262844 0.270465 0.274946 0.286745 0.299143 0.306340 0.315536 0.321607 0.345056 0.352087 0.366112 0.374658 0.387205 0.396535 0.403193 0.406259 0.420749 0.427336 0.455339 0.476881 0.487841 0.501385 0.541012 0.552974 0.560993 0.599557 0.600773 0.626865 0.650014 0.660215 0.672002 0.689663 0.704546 0.717654 0.730175 0.777763 0.790668 0.812965 0.836841 0.867254 0.882183 0.899858 0.914615 0.929056 0.969063 1.002701 1.054570 1.079278 1.098088 1.124119 1.152245 1.168356 1.197111 1.230230 1.235362 1.367622 1.400975 1.427579 1.483344 5.872902 5.896601 5.907651 8.829307 22.319415 22.419329 22.432709 22.472374 22.528208 22.562422 22.582438 22.671705 31.448627 31.487146 31.500995 31.532785 217.733155 137.016828 22.044603 22.045816 22.045506 22.046850 15.956245 15.953062 15.954994 15.956239 15.958874 15.951846 15.957497 15.957405 21.398373 20.478942 20.497091 20.498888 1.786950 1.863529 1.955873 2.022277 1.784079 2.653173 2.074844 1.793947 1.785010 1.742760 1.406307 1.767066 1.293384 1.644151 1.351665 1.406365 1.428160 1.227499 1.589521 1.414635 1.805986 1.342247 1.066393 1.449962 1.430883 1.380460 1.993573 1.948246 2.422234 1.580518 1.922257 1.780192 2.009377 1.804017 1.882085 1.945807 2.893526 1.535200 1.272099 1.455668 1.101760 2.036003 1.703647 1.547326 1.785635 1.559803 1.663618 1.513327 1.473942 1.718239 1.152083 1.907655 1.297099 1.173739 1.614649 1.568035 0.999677 1.313334 1.687816 1.459148 1.669841 1.302757 1.613722 1.403393 2.191938 1.363867 1.551142 2.272027 1.757155 1.792735 2.196783 2.223035 2.920019 2.486760 2.516989 2.013174 2.263604 2.834159 1.939590 2.570012 2.830882 2.448880 3.408624 2.116069 2.518216 2.215902 2.223809 2.556196 2.393721 2.089377 2.332249 2.553715 2.584148 2.480524 2.554230 2.755493 2.597489 2.478196 2.695523 2.744030 2.927451 2.599890 2.823718 2.673950 2.838469 2.875151 2.762117 2.855788 3.146316 2.584934 3.000999 2.814643 2.829016 2.857574 3.945835 4.088095 3.930569 4.286386 16.517163 16.514681 16.580006 34.869241 57.408006 57.425304 57.402779 57.398359 57.398495 57.382891 57.378479 57.392679 80.072943 80.071065 80.068708 80.068472 561.952765 9.836851650988D+02 PT1342S 2018-01-29T02:59:12.000+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 Cl N N N N C C C C C C C C H H H H H H H 0.090787 -0.181793 -0.036894 -0.010146 0.045824 -0.138707 -0.481889 -0.482669 0.134074 -0.191152 0.109009 -0.316550 -0.357716 0.260917 0.252117 0.248388 0.285028 0.245120 0.276311 0.249942 0.00000 -10.01740 -10.00200 -9.99260 -9.98622 -9.97963 -9.96859 -9.93599 -9.93114 -9.18794 -7.01386 -7.00057 -6.99895 -0.98134 -0.92810 -0.86997 -0.84681 -0.79704 -0.77773 -0.72136 -0.63374 -0.62341 -0.61355 -0.56842 -0.54272 -0.51949 -0.49794 -0.48291 -0.46762 -0.43612 -0.43384 -0.41711 -0.39517 -0.38720 -0.37528 -0.35293 -0.33786 -0.30807 -0.30098 -0.28013 -0.27645 -0.27153 -0.26020 -0.24879 -0.23979 -0.22264 -0.09765 -0.06755 -0.03207 -0.01819 0.05204 0.06001 0.06484 0.06955 0.07174 0.09017 0.10331 0.11560 0.13139 0.14664 0.16568 0.18323 0.19025 0.19432 0.20429 0.21468 0.22681 0.23160 0.24265 0.24955 0.25030 0.26169 0.26284 0.27047 0.27495 0.28675 0.29914 0.30634 0.31554 0.32161 0.34506 0.35209 0.36611 0.37466 0.38720 0.39654 0.40319 0.40626 0.42075 0.42734 0.45534 0.47688 0.48784 0.50138 0.54101 0.55297 0.56099 0.59956 0.60077 0.62687 0.65001 0.66021 0.67200 0.68966 0.70455 0.71765 0.73017 0.77776 0.79067 0.81297 0.83684 0.86725 0.88218 0.89986 0.91462 0.92906 0.96906 1.00270 1.05457 1.07928 1.09809 1.12412 1.15224 1.16836 1.19711 1.23023 1.23536 1.36762 1.40097 1.42758 1.48334 5.87290 5.89660 5.90765 8.82931 22.31941 22.41933 22.43271 22.47237 22.52821 22.56242 22.58244 22.67170 31.44863 31.48715 31.50100 31.53279 217.73316 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 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0.00068 0.00117 0.00122 0.00017 0.00197 0.00287 0.00210 0.00005 0.00064 0.00101 0.00072 0.00067 0.00157 0.00011 -0.00001 -0.00005 -0.01628 0.01323 -0.00531 -0.00430 -0.00721 -0.00284 0.00252 -0.00318 0.00833 -0.00322 0.00051 0.00206 0.00113 -0.03033 0.00587 0.00014 -0.06266 0.03349 0.05876 -0.09269 -0.07053 -0.00192 -0.00488 0.00098 -0.02680 0.01739 0.15316 -0.08024 0.03214 -0.02658 -0.07028 -0.00265 -0.01030 0.00036 -0.00954 0.01133 -0.04772 -0.02190 0.02956 -0.09722 -0.01541 0.00530 0.02090 -0.41447 -0.27854 -0.35082 -0.78640 -0.08870 0.05288 0.59698 0.18538 -0.16949 0.01570 -0.10548 0.50365 0.04113 -0.39866 0.00637 -0.13806 -0.84149 0.76386 -0.67050 1.35653 -1.37284 -1.02606 -0.59931 -1.04178 1.22286 0.47462 -0.10401 -0.14886 -0.37212 -0.23021 -0.52445 0.58258 -0.09622 0.07935 0.27955 0.69821 -0.00317 -0.31015 0.32711 0.06971 -0.14958 1.20249 1.23208 0.25374 -0.36870 -1.12747 0.29721 -1.14719 -0.23000 0.27531 -0.03507 1.15454 -0.49367 0.09521 0.54949 -0.17490 0.82656 -0.40155 -1.05933 -0.14034 0.59890 -0.09759 0.66836 0.58974 -0.29625 -0.84438 -0.65349 -2.75384 -2.44456 0.72714 -0.05107 -0.76430 -1.27378 0.77632 0.34365 0.00151 0.01032 -0.02520 -0.10225 -0.16321 -0.01864 -0.03658 0.03912 -0.04337 0.03152 -0.00222 0.04627 -0.05081 -0.07825 0.01528 -0.03037 -0.02211 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.74386 1.22398 0.97508 1.00959 1.09855 0.90588 1.78939 1.79650 1.80110 0.22825 0.22751 0.22774 0.75432 0.84663 0.89876 0.69275 0.81358 0.94521 1.15921 0.83100 0.83284 0.69521 0.98423 0.98360 1.12200 0.09910 0.06092 0.40790 1.15987 0.83019 0.89573 0.77851 0.95854 1.05690 0.87566 -0.01095 0.20658 0.28271 1.15977 0.83028 0.89139 0.73771 1.05839 1.00420 0.86207 0.09366 0.06927 0.28648 1.15973 0.83036 0.88780 0.72398 1.12046 0.95491 0.86187 0.20321 -0.08956 0.28559 1.17420 0.81442 0.73796 0.48166 0.77026 0.94270 0.92817 0.02780 0.09580 0.15798 1.17423 0.81441 0.73333 0.61086 0.89430 0.87907 0.90488 0.16382 0.12165 0.19471 1.17424 0.81441 0.73699 0.60025 0.91407 0.85730 0.90354 0.17947 0.09415 0.18613 1.17429 0.81408 0.77020 0.26585 0.85743 0.90080 0.83233 0.03858 0.01196 0.20901 1.17444 0.81415 0.78390 0.43897 0.91011 0.85047 0.79830 0.10821 0.11761 0.20659 1.17427 0.81399 0.76036 0.33719 0.91727 0.85966 0.84553 -0.17396 0.11796 0.22324 1.17444 0.81404 0.75042 0.67823 0.85151 0.87982 0.79710 0.09952 0.03459 0.22081 1.17446 0.81423 0.78417 0.47869 0.83219 0.96299 0.76089 0.19200 0.15473 0.20727 0.51472 0.20785 0.51180 0.23565 0.51079 0.24623 0.50981 0.23814 0.51191 0.23135 0.51051 0.20931 0.51342 0.23087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N C C C C C C C C H H H H H H H 0.021332 -0.175994 -0.033756 0.006775 0.061664 -0.130936 -0.491276 -0.460568 0.125463 -0.202747 0.124498 -0.300479 -0.361618 0.277425 0.252550 0.242978 0.252046 0.256740 0.280182 0.255719 0.00000 -2.47016504e+00 -1.80624002e-01 -1.70444092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2785 -0.4591 -0.4332 6.3102 -81.6075 -85.0251 -80.6940 -4.8286 0.4774 -0.5467 0.8347 -2.5829 1.7482 -4.8286 0.4774 -0.5467 -135.2742 -36.2483 -10.3403 -32.2938 2.2730 -13.2097 -22.8466 -7.0247 -2.7470 -0.4674 -2905.2911 -815.6024 -137.2486 -26.4049 19.4431 -136.8126 -18.5935 -13.3837 -15.9587 -607.3643 -508.8017 -167.8888 7.7184 -12.6452 -25.7136 0 -987.2941073 5.592E-9 3.28E-5 0.6205999,-1.9203378,1.2997379,-3.589933,0.3549308,-0.4064212 C01 [X(C8H7Cl1N4)] -2.470165 -0.180624 -0.1704441 @ -0.000019524 -0.000001058 -0.000010577 0.000002442 0.000001810 0.000017100 -0.000007824 -0.000068241 -0.000010897 0.000020436 0.000017064 -0.000030153 -0.000030065 0.000031725 -0.000027632 0.000075236 0.000013661 0.000060861 0.000018463 -0.000020739 -0.000045921 0.000014033 0.000012454 -0.000057707 -0.000057102 -0.000022609 -0.000034189 0.000027137 0.000016414 -0.000001787 -0.000010747 0.000102999 0.000013215 0.000057311 -0.000054897 0.000000370 -0.000016572 -0.000020635 0.000095742 -0.000049057 -0.000023952 0.000004369 -0.000010760 0.000014999 0.000004228 -0.000004238 -0.000004334 0.000016502 -0.000007240 0.000004194 0.000010105 -0.000002372 -0.000000742 0.000029321 -0.000007106 -0.000003823 -0.000009560 0.000007548 0.000005709 -0.000023390 187.56539999999995 AuxInfo=1/0/N:7,8,13,10,6,11,12,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:20ClNN2N2N2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s3;s3s9;s1s5s11;s4s5;s6;s7;s7;s8;s8;s10;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246967 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.56539999999995 0 1 AuxInfo=1/0/N:7,8,13,10,6,11,12,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:20ClNN2N2N2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s3;s3s9;s1s5s11;s4s5;s6;s7;s7;s8;s8;s10;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19871.inp" -scrdir="/scratch/" chk=000246967-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 000246967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000166 0.000054 0.014589 0.004630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.601866e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.2619949863 152 352 152 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56539999999995 AuxInfo=1/0/N:7,8,13,10,6,11,12,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:20ClNN2N2N2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s3;s3s9;s1s5s11;s4s5;s6;s7;s7;s8;s8;s10;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.057088 0.000000 3.365079 2.307839 0.000000 4.644654 2.485070 3.649430 0.000000 2.717008 4.090573 3.768861 2.448136 0.000000 6.481733 1.451586 3.700340 3.119723 5.222371 0.000000 7.496400 2.572268 4.490400 4.398614 6.438698 1.535014 0.000000 7.280083 2.570334 4.763534 3.452115 5.720222 1.529421 1.535044 0.000000 4.102721 1.398734 2.342750 1.358015 2.714809 2.548839 3.783133 3.301871 0.000000 4.644051 1.406739 1.343868 3.572507 4.496835 2.559027 3.229561 3.723324 2.240353 0.000000 2.804787 2.257250 1.404763 2.495676 2.402156 3.677309 4.743914 4.554427 1.441757 2.165478 0.000000 1.811413 3.560704 2.599470 2.833995 1.342648 4.905114 6.031112 5.625469 2.400801 3.568632 1.412074 0.000000 4.002748 3.623373 4.114385 1.362965 1.375483 4.453723 5.711253 4.763904 2.265341 4.440407 2.734882 2.336560 0.000000 6.934613 2.137725 4.244492 3.466403 5.597957 1.094375 2.264555 2.253561 3.058054 3.148237 4.188997 5.353225 4.772414 0.000000 8.454663 3.463429 5.346005 5.296055 7.409709 2.256826 1.092812 2.276150 4.722958 4.024849 5.688967 7.002274 6.639419 2.550580 0.000000 7.268681 2.762585 4.217798 4.755593 6.518961 2.261962 1.093871 2.256752 3.958661 3.032924 4.660963 5.963689 5.966948 3.155512 1.841500 0.000000 6.885630 2.751264 4.680684 3.198105 5.282840 2.249677 2.261932 1.092660 3.154853 3.852164 4.327010 5.255981 4.366134 3.135004 3.165483 2.546809 0.000000 8.125623 3.458756 5.729964 3.930232 6.330781 2.248639 2.277335 1.092368 4.063509 4.689640 5.417854 6.402464 5.220430 2.531829 2.599149 3.160985 1.839030 0.000000 5.519632 2.180373 2.156899 4.567821 5.580635 2.857280 3.105271 4.020092 3.275674 1.088159 3.224219 4.608142 5.509452 3.380791 3.698693 2.776406 4.298368 4.969964 0.000000 4.816448 4.552223 5.206414 2.099193 2.100442 5.183935 6.423628 5.296432 3.261867 5.481685 3.826803 3.303168 1.092617 5.423254 7.311394 6.761206 4.870179 5.573330 6.535284 0.000000 C8H7ClN4 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 0 187.56539999999995 AuxInfo=1/0/N:7,8,13,10,6,11,12,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:20ClNN2N2N2CCCC3C3C3C3C3HHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s3;s3s9;s1s5s11;s4s5;s6;s7;s7;s8;s8;s10;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.6538703 0.4407856 0.3575692 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= 4656 NPrTT= 23729 LenC2= 4290 LenP2D= 14920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.68D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -987.139903493411 -987.102496205750 0.037407287662 -987.261507080086 -0.159010874336 -987.273202814091 -0.011695734006 -987.292130831336 -0.018928017245 -987.293842626859 -0.001711795523 -987.293975376853 -0.000132749994 -987.294006002607 -0.000030625754 -987.294009076315 -0.000003073708 -987.294132849433 -0.000123773118 -987.294132731616 0.000000117817 -987.294132963757 -0.000000232141 -987.294133070666 -0.000000106909 -987.294133089373 -0.000000018707 -987.294133090228 -0.000000000856 -987.294133090363 -0.000000000135 -987.294133090373 -0.000000000010 -987.294133090375 -0.000000000002 -987.294133090 18 9.836850284755e+02 -3.976217988821e+03 1.176976832269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 3.39D+02 1.29D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 1.48D+02 1.99D+00. 60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 1.24D+00 2.35D-01. 60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 1.77D-03 6.90D-03. 47 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 4.87D-07 6.77D-05. 11 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 4.66D-11 6.80D-07. 2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 1.09D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.224 -2.672 127.410 -4.392 -0.120 60.171 312.494 -1.059 276.795 -17.288 -1.142 96.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT756.700S 2018-01-29T03:02:33.000+01:00 -100.70913 -14.09197 -14.03350 -14.02793 -14.02419 -10.01740 -10.00201 -9.99260 -9.98623 -9.97963 -9.96859 -9.93599 -9.93114 -9.18794 -7.01386 -7.00057 -6.99895 -0.98135 -0.92811 -0.86997 -0.84681 -0.79704 -0.77773 -0.72136 -0.63374 -0.62341 -0.61355 -0.56842 -0.54272 -0.51950 -0.49794 -0.48291 -0.46763 -0.43613 -0.43384 -0.41711 -0.39517 -0.38720 -0.37529 -0.35293 -0.33786 -0.30807 -0.30098 -0.28014 -0.27645 -0.27153 -0.26020 -0.24880 -0.23979 -0.22265 -0.09765 -0.06756 -0.03207 -0.01819 0.05203 0.06000 0.06484 0.06956 0.07174 0.09016 0.10330 0.11560 0.13138 0.14662 0.16568 0.18321 0.19023 0.19432 0.20428 0.21466 0.22679 0.23159 0.24265 0.24955 0.25030 0.26168 0.26282 0.27046 0.27493 0.28673 0.29913 0.30632 0.31554 0.32158 0.34504 0.35206 0.36610 0.37466 0.38721 0.39653 0.40320 0.40625 0.42075 0.42733 0.45533 0.47689 0.48784 0.50138 0.54101 0.55297 0.56099 0.59956 0.60075 0.62685 0.65000 0.66021 0.67200 0.68966 0.70455 0.71764 0.73019 0.77777 0.79069 0.81295 0.83684 0.86727 0.88219 0.89987 0.91463 0.92907 0.96906 1.00270 1.05454 1.07927 1.09807 1.12409 1.15224 1.16833 1.19711 1.23021 1.23536 1.36761 1.40096 1.42755 1.48334 5.87288 5.89661 5.90764 8.82931 22.31941 22.41933 22.43270 22.47237 22.52820 22.56242 22.58244 22.67170 31.44862 31.48714 31.50099 31.53278 217.73315 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 Cl N N N N C C C C C C C C H H H H H H H 0.021331 -0.175962 -0.033734 0.006804 0.061704 -0.130884 -0.491359 -0.460497 0.125395 -0.202755 0.124467 -0.300523 -0.361636 0.277410 0.252549 0.243015 0.252018 0.256730 0.280205 0.255721 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 N N N C C C C C C C C 0.021331 -0.175962 -0.033734 0.006804 0.061704 0.146526 0.004205 0.048251 0.125395 0.077451 0.124467 -0.300523 -0.105915 0.00000 2.47871993e+00 -1.63970440e-02 -1.34515070e-01 1.66223935e+02 -2.67207654e+00 1.27410394e+02 -4.39190143e+00 -1.20218437e-01 6.01714015e+01 -7.8900 -0.0027 -0.0018 -0.0015 3.8728 7.7341 34.9492 60.7054 126.1269 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 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