Gaussian 09 GINC-KIMIK2080 CBGUSER 000277182 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 357.13209999999975 0 1 AuxInfo=1/0/N:14,15,16,17,19,20,21,22,25,10,11,23,24,8,9,12,18,13,1,2,7,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:36ClClN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s9;s3;s4s5s12;s10;s10;s11;s11;s6s7s12;s14;s15;s16;s17;s1s19s20;s2s21s22;s5s6;s14;s15;s16;s17;s19;s20;s21;s22;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21638.inp" -scrdir="/scratch/" chk=000277182.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277182 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 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 25 23 24 8 12 9 13 13 25 18 25 18 35 36 9 10 11 14 15 16 17 13 18 19 26 20 27 21 28 22 29 23 30 23 31 24 32 24 33 34 1.7243 1.7243 1.3304 1.378 1.3313 1.396 1.3818 1.3492 1.3704 1.3751 1.3665 1.0099 1.0102 1.4668 1.4808 1.4815 1.4051 1.4043 1.4053 1.4056 1.4376 1.4577 1.3961 1.0909 1.3969 1.091 1.3959 1.0913 1.3967 1.0933 1.3977 1.0906 1.3969 1.0903 1.3978 1.0904 1.3968 1.0905 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 9 13 18 18 18 35 3 3 9 4 4 8 8 8 14 9 9 16 3 3 13 4 4 5 10 10 19 10 10 20 11 11 21 11 11 22 6 6 7 14 14 23 15 15 23 16 16 24 17 17 24 1 1 19 2 2 21 5 5 6 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 25 25 35 36 36 9 10 10 8 11 11 14 15 15 16 17 17 13 18 18 5 12 12 19 26 26 20 27 27 21 28 28 22 29 29 7 12 12 23 30 30 23 31 31 24 32 32 24 33 33 19 20 20 21 22 22 6 34 34 117.8961 118.4039 116.6248 117.8463 120.5609 120.7287 118.6143 120.9751 117.266 121.7538 121.552 116.7499 121.6981 119.8092 119.8641 120.3206 120.2266 119.5404 120.2146 122.0186 121.0895 116.8877 119.107 119.131 121.7617 120.0002 120.1204 119.8794 120.0254 119.9637 120.0096 120.0597 120.2403 119.6997 120.0663 119.9073 120.0211 118.1194 120.057 121.8228 118.7918 120.6153 120.5928 118.7643 120.6254 120.6099 118.7804 120.6119 120.6075 118.7505 120.5684 120.6786 118.9474 118.9581 122.0946 118.9077 118.9785 122.1137 126.8214 117.4342 115.7443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 8 8 13 13 9 9 25 25 13 13 25 25 18 18 35 35 36 36 3 3 10 10 3 3 9 9 4 4 8 8 8 8 15 15 8 8 14 14 9 9 17 17 9 9 16 16 3 3 18 18 3 3 13 13 10 10 26 26 10 10 27 27 11 11 28 28 11 11 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 12 12 9 9 13 13 13 13 25 25 18 18 25 25 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 10 13 18 8 11 5 12 4 12 6 34 7 12 5 34 6 12 6 12 4 11 4 11 14 15 14 15 16 17 16 17 19 26 19 26 20 27 20 27 21 28 21 28 22 29 22 29 4 5 4 5 6 7 6 7 23 30 23 30 23 31 23 31 24 32 24 32 24 33 24 33 1 20 1 20 1 19 1 19 2 22 2 22 2 21 2 21 -0.844 178.3516 -0.5632 -179.797 -0.7796 179.1643 179.6036 -0.6011 179.4597 -0.33 0.1503 -179.9301 -179.5725 0.1022 -0.0389 -179.9596 -1.5757 178.7557 -177.9614 2.37 1.5884 -178.3527 -177.5707 2.4882 -121.1381 57.9716 58.0508 -122.8395 -130.121 48.3228 49.8228 -131.7334 179.6394 -0.4447 0.5338 -179.5502 -179.77 -0.1863 -0.665 178.9188 179.6169 -0.2061 1.1836 -178.6393 -179.8764 -0.7215 -1.4325 177.7224 1.3381 -178.8722 -179.3976 0.3921 179.0006 -1.3371 -0.2711 179.3913 -0.0919 179.9266 179.9919 0.0105 0.3493 -179.868 -179.2343 0.5485 -0.2114 179.931 179.6125 -0.2451 0.6994 -179.868 -178.4545 0.9781 179.8316 -0.2249 -0.1869 179.7566 -179.9606 0.0959 0.2566 -179.6869 179.6132 -0.5283 -0.5293 179.3293 -179.8581 0.2834 0.71 -179.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 16290 NPrTT= 83177 LenC2= 13476 LenP2D= 42358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.55D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00514 0.01024 0.01381 0.01585 0.01605 0.01648 0.01721 0.01787 0.01839 0.01911 0.01997 0.02020 0.02056 0.02066 0.02075 0.02075 0.02088 0.02110 0.02113 0.02119 0.02124 0.02126 0.02129 0.02130 0.02131 0.02132 0.02133 0.02138 0.02150 0.02215 0.02712 0.03015 0.04454 0.13958 0.15299 0.15988 0.16000 0.16000 0.16002 0.16003 0.16007 0.16018 0.16020 0.16156 0.18047 0.21927 0.22005 0.22839 0.22984 0.23290 0.23964 0.24369 0.24712 0.24870 0.24962 0.24985 0.24995 0.24999 0.25032 0.25074 0.25280 0.25400 0.26992 0.31417 0.33068 0.33121 0.34412 0.34480 0.34596 0.34714 0.34715 0.34747 0.34760 0.34776 0.34826 0.35116 0.36277 0.37663 0.41137 0.41599 0.41719 0.41759 0.43539 0.44735 0.45130 0.45488 0.45590 0.45860 0.45985 0.46036 0.46171 0.46251 0.46771 0.47205 0.48119 0.48465 0.49068 0.51159 0.51781 0.53469 0.56725 0.57308 RFO step: Lambda=-1.23627096D-07. 1 2 0.00116101 0.00000081 0.00000089 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.44039 3.44065 2.56711 2.58843 2.56524 2.60321 2.61974 2.55613 2.57306 2.60685 2.57633 1.92401 1.92702 2.76945 2.81419 2.81837 2.68620 2.68451 2.68609 2.68618 2.71707 2.74834 2.66503 2.06742 2.66394 2.06775 2.66483 2.06675 2.66250 2.06715 2.66275 2.06647 2.66285 2.06661 2.66263 2.06634 2.66319 2.06639 2.06878 2.06504 2.07636 2.00518 2.03382 2.08336 2.07308 2.12471 2.08448 2.02142 2.17625 2.11181 2.00504 2.16520 2.12417 2.08481 2.07229 2.13653 2.07078 2.07345 2.13364 2.10204 2.04597 2.07852 2.07552 2.12842 2.10897 2.09760 2.07653 2.11339 2.07705 2.09275 2.10830 2.10221 2.07251 2.11216 2.07029 2.10060 2.09377 2.10382 2.08551 2.07510 2.10511 2.10297 2.07148 2.10946 2.10224 2.07460 2.10562 2.10296 2.07156 2.10823 2.10337 2.07925 2.07902 2.12491 2.07731 2.08001 2.12585 2.24788 2.02929 2.00600 -0.10775 2.98714 -0.06094 -3.14112 -0.09663 2.99565 3.11116 -0.07045 3.06067 -0.03964 -0.00251 -3.13913 3.12114 -0.00632 0.02560 -3.12090 -0.01571 3.11190 -3.08988 0.03773 0.19326 -2.89433 -2.89720 0.29840 -2.42050 0.65368 0.67162 -2.53738 -2.51166 0.55422 0.57891 -2.63839 3.08693 -0.04060 0.01228 -3.11525 -3.09894 0.04410 -0.02275 3.12029 3.08555 -0.03655 0.01978 -3.10232 -3.10016 0.02362 -0.03150 3.09228 0.15683 -3.02598 -3.04431 0.05607 3.05185 -0.07567 -0.03133 3.12433 0.00546 -3.13197 3.13315 -0.00428 0.01506 -3.12727 -3.12799 0.01286 0.00470 -3.13166 3.12713 -0.00924 0.01824 -3.13094 -3.10523 0.02878 3.13118 -0.01355 -0.01456 3.12389 -3.14133 0.00340 0.00099 -3.13746 3.13040 -0.01861 -0.01641 3.11777 3.14141 0.00724 0.00738 -3.12678 0.00003 0.00004 -0.00005 0.00004 -0.00006 0.00004 -0.00002 0.00006 0.00005 -0.00004 0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00009 0.00001 0.00003 0.00004 0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00005 0.00003 -0.00005 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00029 -0.00002 0.00024 0.00003 0.00014 0.00036 0.00009 0.00038 0.00025 -0.00004 0.00018 0.00002 0.00004 -0.00001 -0.00015 0.00000 0.00011 0.00016 -0.00018 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0.00006 0.00009 0.00005 0.00009 0.00005 -0.00004 -0.00010 -0.00002 -0.00008 -0.00001 0.00005 0.00001 0.00007 0.00001 -0.00006 0.00003 -0.00004 -0.00007 -0.00001 -0.00003 0.00004 0.00019 0.00022 -0.00015 0.00011 -0.00017 0.00011 -0.00006 0.00019 0.00015 -0.00008 0.00002 0.00002 0.00004 0.00024 -0.00014 -0.00008 0.00008 -0.00002 0.00006 -0.00001 -0.00007 -0.00015 -0.00006 0.00001 0.00000 0.00003 -0.00008 0.00002 0.00001 0.00002 0.00007 0.00004 0.00004 0.00004 0.00008 0.00004 0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00007 -0.00004 -0.00014 -0.00020 0.00030 0.00000 0.00011 -0.00016 0.00012 -0.00001 -0.00008 0.00001 0.00006 -0.00007 0.00017 -0.00012 -0.00006 0.00011 -0.00015 0.00004 -0.00002 0.00000 0.00005 0.00005 0.00002 -0.00007 0.00001 0.00014 -0.00015 0.00001 0.00002 -0.00003 0.00005 0.00016 -0.00021 0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00008 -0.00005 -0.00002 0.00008 -0.00002 -0.00006 0.00002 -0.00002 -0.00001 0.00007 0.00004 -0.00011 0.00004 0.00006 -0.00010 0.00002 -0.00011 0.00010 0.00071 -0.00031 0.00025 0.00027 0.00036 0.00101 -0.00032 0.00059 0.00048 -0.00045 0.00089 -0.00107 0.00046 0.00014 -0.00074 0.00119 -0.00062 -0.00030 -0.00001 0.00030 -0.00104 -0.00176 0.00006 -0.00066 0.00063 0.00052 -0.00044 -0.00055 0.00005 -0.00013 0.00073 0.00055 0.00002 -0.00002 0.00012 0.00009 -0.00006 0.00002 -0.00017 -0.00008 -0.00019 -0.00019 -0.00001 -0.00001 0.00009 0.00005 -0.00006 -0.00011 -0.00093 0.00000 -0.00095 -0.00002 0.00017 -0.00014 0.00018 -0.00014 0.00000 -0.00002 0.00003 0.00001 0.00009 0.00008 0.00000 -0.00001 0.00006 0.00005 0.00007 0.00005 0.00008 0.00004 0.00012 0.00008 -0.00006 -0.00008 -0.00004 -0.00006 0.00001 0.00003 0.00003 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 -0.00004 -0.00002 0.00000 0.00002 3.44058 3.44087 2.56695 2.58854 2.56507 2.60332 2.61968 2.55632 2.57322 2.60676 2.57636 1.92403 1.92706 2.76969 2.81405 2.81829 2.68628 2.68449 2.68615 2.68617 2.71700 2.74820 2.66496 2.06744 2.66394 2.06778 2.66475 2.06677 2.66251 2.06716 2.66282 2.06651 2.66289 2.06665 2.66271 2.06638 2.66321 2.06643 2.06877 2.06504 2.07636 2.00511 2.03378 2.08322 2.07288 2.12501 2.08448 2.02153 2.17609 2.11192 2.00503 2.16512 2.12417 2.08487 2.07222 2.13670 2.07066 2.07339 2.13374 2.10189 2.04601 2.07851 2.07552 2.12847 2.10902 2.09762 2.07646 2.11341 2.07718 2.09259 2.10831 2.10223 2.07248 2.11221 2.07045 2.10039 2.09380 2.10383 2.08548 2.07513 2.10510 2.10294 2.07156 2.10941 2.10222 2.07468 2.10560 2.10290 2.07159 2.10822 2.10336 2.07932 2.07906 2.12480 2.07735 2.08007 2.12574 2.24790 2.02918 2.00610 -0.10705 2.98683 -0.06069 -3.14085 -0.09627 2.99666 3.11084 -0.06986 3.06115 -0.04010 -0.00162 -3.14020 3.12161 -0.00617 0.02486 -3.11972 -0.01633 3.11160 -3.08989 0.03803 0.19222 -2.89609 -2.89714 0.29774 -2.41987 0.65420 0.67118 -2.53794 -2.51161 0.55409 0.57964 -2.63784 3.08695 -0.04062 0.01240 -3.11516 -3.09901 0.04412 -0.02292 3.12021 3.08536 -0.03674 0.01977 -3.10233 -3.10006 0.02366 -0.03156 3.09216 0.15590 -3.02597 -3.04526 0.05605 3.05202 -0.07582 -0.03115 3.12420 0.00546 -3.13199 3.13319 -0.00426 0.01515 -3.12719 -3.12799 0.01285 0.00477 -3.13161 3.12720 -0.00918 0.01831 -3.13090 -3.10511 0.02886 3.13113 -0.01363 -0.01460 3.12383 -3.14132 0.00344 0.00102 -3.13741 3.13037 -0.01866 -0.01643 3.11773 3.14137 0.00723 0.00738 -3.12676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.005967 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.448091e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 25 23 24 8 12 9 13 13 25 18 25 18 35 36 9 10 11 14 15 16 17 13 18 19 26 20 27 21 28 22 29 23 30 23 31 24 32 24 33 34 1.8206 1.8207 1.3585 1.3697 1.3575 1.3776 1.3863 1.3526 1.3616 1.3795 1.3633 1.0181 1.0197 1.4655 1.4892 1.4914 1.4215 1.4206 1.4214 1.4215 1.4378 1.4544 1.4103 1.094 1.4097 1.0942 1.4102 1.0937 1.4089 1.0939 1.4091 1.0935 1.4091 1.0936 1.409 1.0935 1.4093 1.0935 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 9 13 18 18 18 35 3 3 9 4 4 8 8 8 14 9 9 16 3 3 13 4 4 5 10 10 19 10 10 20 11 11 21 11 11 22 6 6 7 14 14 23 15 15 23 16 16 24 17 17 24 1 1 19 2 2 21 5 5 6 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 25 25 35 36 36 9 10 10 8 11 11 14 15 15 16 17 17 13 18 18 5 12 12 19 26 26 20 27 27 21 28 28 22 29 29 7 12 12 23 30 30 23 31 31 24 32 32 24 33 33 19 20 20 21 22 22 6 34 34 118.3182 118.9669 114.8882 116.5294 119.3677 118.7786 121.7368 119.4318 115.8188 124.6898 120.9977 114.8801 124.0568 121.7058 119.4508 118.7334 122.4144 118.6467 118.8001 122.2483 120.4378 117.2253 119.0906 118.9185 121.9495 120.835 120.1835 118.9766 121.0884 119.0059 119.9056 120.7968 120.448 118.746 121.018 118.6188 120.3553 119.964 120.54 119.4911 118.8944 120.6139 120.4913 118.6871 120.8634 120.4496 118.8659 120.6429 120.4905 118.6917 120.7928 120.514 119.1323 119.1191 121.7483 119.021 119.1756 121.8021 128.7942 116.2697 114.9356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 8 8 13 13 9 9 25 25 13 13 25 25 18 18 35 35 36 36 3 3 10 10 3 3 9 9 4 4 8 8 8 8 15 15 8 8 14 14 9 9 17 17 9 9 16 16 3 3 18 18 3 3 13 13 10 10 26 26 10 10 27 27 11 11 28 28 11 11 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 12 12 9 9 13 13 13 13 25 25 18 18 25 25 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 9 10 13 18 8 11 5 12 4 12 6 34 7 12 5 34 6 12 6 12 4 11 4 11 14 15 14 15 16 17 16 17 19 26 19 26 20 27 20 27 21 28 21 28 22 29 22 29 4 5 4 5 6 7 6 7 23 30 23 30 23 31 23 31 24 32 24 32 24 33 24 33 1 20 1 20 1 19 1 19 2 22 2 22 2 21 2 -6.1737 171.1504 -3.4917 -179.9727 -5.5363 171.6383 178.2565 -4.0366 175.3632 -2.2712 -0.1436 -179.8591 178.8283 -0.362 1.4667 -178.8146 -0.9001 178.2987 -177.0369 2.162 11.073 -165.8329 -165.9972 17.0969 -138.6845 37.4532 38.4811 -145.3813 -143.9075 31.7545 33.1691 -151.1689 176.8679 -2.3261 0.7035 -178.4906 -177.5563 2.5267 -1.3035 178.7795 176.789 -2.0942 1.1334 -177.7498 -177.6261 1.3531 -1.8048 177.1744 8.986 -173.3756 -174.426 3.2124 174.8583 -4.3358 -1.7949 179.011 0.313 -179.4488 179.5166 -0.2452 0.8629 -179.1793 -179.2208 0.737 0.2695 -179.4311 179.1714 -0.5291 1.045 -179.3897 -177.9165 1.6487 179.4037 -0.7766 -0.8343 178.9855 -179.9852 0.195 0.0568 -179.763 179.3587 -1.0661 -0.9403 178.6349 179.9896 0.4151 0.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.13209999999975 AuxInfo=1/0/N:14,15,16,17,19,20,21,22,25,10,11,23,24,8,9,12,18,13,1,2,7,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:36ClClN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s9;s3;s4s5s12;s10;s10;s11;s11;s6s7s12;s14;s15;s16;s17;s1s19s20;s2s21s22;s5s6;s14;s15;s16;s17;s19;s20;s21;s22;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.799202 0.000000 6.688595 8.177330 0.000000 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5.778628 7.677107 6.971032 3.449581 1.093601 6.691911 8.391697 2.177957 7.938459 8.979583 5.019693 2.516294 4.851693 8.287363 4.348134 0.000000 6.669193 2.920396 6.480795 5.753689 8.064074 9.488548 9.153847 5.229815 4.730109 4.908374 3.455055 7.213678 6.947443 4.614769 5.546616 2.180838 3.921834 8.592618 5.003175 5.870429 1.093460 3.450218 5.604993 2.178170 9.178810 4.543258 6.113145 2.493548 5.014988 5.222660 6.619557 0.000000 9.392701 2.924719 7.115057 4.866609 6.781235 8.987205 9.625033 5.975581 4.685965 6.405785 3.457081 7.209218 6.210390 5.933087 7.683225 3.926235 2.181339 8.582428 6.857577 8.422948 3.450414 1.093485 8.039141 2.178707 8.129768 5.080534 8.243645 5.019574 2.521687 6.846622 9.436631 4.348701 0.000000 11.897138 10.987465 5.177376 4.456916 2.083014 2.091615 4.446429 5.954980 5.638843 7.384598 6.852572 3.811339 3.297508 8.273136 8.062233 8.015143 7.060244 3.299443 9.610787 9.431539 9.173898 8.351030 10.111376 9.305066 1.094753 8.059182 7.650087 8.157681 6.365802 10.358782 10.066881 10.085124 8.734130 0.000000 9.596070 12.071253 3.837747 5.749693 4.786604 2.559504 1.018141 5.195407 6.020674 6.028403 7.480143 3.359256 4.529587 7.252839 5.888147 8.134094 8.426523 2.063189 8.188199 7.005500 9.535486 9.788511 8.064198 10.263621 3.925123 7.637261 5.128475 7.694522 8.200724 9.154795 7.222115 10.151063 10.568375 4.591815 0.000000 7.845347 10.770354 2.446601 4.950731 4.777247 3.273983 1.019735 3.757533 4.849161 4.367237 6.241414 2.597339 4.019578 5.628346 4.117437 6.730619 7.345742 2.058433 6.487927 5.228215 8.136398 8.655100 6.301921 8.979767 4.388174 6.140307 3.379924 6.192350 7.298119 7.487781 5.482930 8.681402 9.526070 5.324758 1.780093 0.000000 0.1832227 0.1331227 0.0799107 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= 269 271 271 271 271 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 16290 NPrTT= 83177 LenC2= 13371 LenP2D= 41942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 266 267 267 267 267 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1884.61350144290 -1884.66180378949 -0.048302346582 -1884.88182475232 -0.220020962835 -1884.85638447655 0.025440275768 -1884.93594534995 -0.079560873396 -1884.94860972752 -0.012664377569 -1884.94898152613 -0.000371798611 -1884.94908678545 -0.000105259318 -1884.94910674113 -0.000019955678 -1884.94896753056 0.000139210566 -1884.94898099082 -0.000013460261 -1884.94897178204 0.000009208778 -1884.94898261885 -0.000010836813 -1884.94898295037 -0.000000331514 -1884.94898295543 -0.000000005064 -1884.94898295585 -0.000000000415 -1884.94898295598 -0.000000000131 -1884.94898295597 0.000000000013 -1884.94898295601 -0.000000000041 -1884.94898296 19 1.878632313018e+03 -8.879508015110e+03 2.891412753507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270910 IEndB= 270910 NGot= 402653184 MDV= 402482147 LenX= 402482147 LenY= 402398762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77904968e-02 1.66265440e+00 2.03288167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.036220661 0.027862591 0.003060285 0.041037712 -0.019944872 -0.001733955 -0.019741727 0.007969096 0.003275830 -0.022575555 -0.010310108 -0.004114555 0.003596649 -0.009849337 -0.001468430 -0.001922960 0.004370348 0.000817712 0.005837235 -0.003500376 -0.001329715 0.012390208 -0.008425760 0.000480258 0.005205335 0.011697958 0.000116840 -0.007929058 -0.006172319 -0.001833088 -0.009296765 0.005159886 0.001333359 -0.003362510 0.001013532 0.001019926 0.000993357 0.000825658 -0.000950758 0.000838883 -0.003749336 -0.004125536 -0.005691477 0.001556399 0.003653851 0.000607148 0.004665631 0.004324800 -0.006391439 -0.002997852 -0.004951523 -0.005503463 -0.005297882 -0.000115770 0.002674759 -0.001516761 -0.007748552 -0.002065493 0.003021011 0.007148323 0.002241548 0.002802087 0.007267583 -0.002446416 -0.004166197 -0.006642329 -0.017133093 -0.013697267 -0.001495993 -0.019250211 0.010036349 0.000982469 0.001502830 0.004375685 0.000429590 -0.000003089 -0.001265967 -0.001920166 -0.001976952 -0.000450941 0.001532186 0.000162435 0.000796025 0.001309944 -0.001222105 0.000459652 0.000193573 0.001763518 0.000768837 -0.001379413 0.001114341 0.001697628 0.001772195 0.001934565 -0.000265776 0.001438808 0.001309661 -0.001418027 -0.001397976 0.006470984 0.004092801 0.000750333 -0.008864289 -0.002061104 -0.000288498 0.009474773 0.001918709 0.000588390 0.041037712 0.008531499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1884.96533278817 -1884.96535890903 -0.000026120859 -1884.96535849565 0.000000413377 -1884.96535930385 -0.000000808199 -1884.96535939575 -0.000000091894 -1884.96535940458 -0.000000008833 -1884.96535940496 -0.000000000377 -1884.96535940510 -0.000000000143 -1884.96535940496 0.000000000136 -1884.96535940 9 1.877797532554e+03 -8.806120270050e+03 2.855113941996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270910 IEndB= 270910 NGot= 402653184 MDV= 402482147 LenX= 402482147 LenY= 402398762 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716769 -100.712988 -14.044628 -14.044199 -14.030171 -14.013298 -14.006672 -10.013472 -9.993389 -9.986847 -9.986100 -9.985853 -9.982280 -9.975194 -9.974630 -9.947540 -9.942329 -9.938736 -9.938543 -9.938208 -9.936634 -9.935038 -9.934178 -9.932607 -9.928878 -9.195773 -9.191993 -7.021528 -7.017726 -7.007890 -7.007378 -7.004143 -7.003590 -0.945485 -0.911285 -0.884815 -0.854032 -0.828090 -0.823227 -0.808667 -0.785996 -0.775326 -0.743005 -0.709869 -0.704405 -0.698349 -0.690096 -0.637531 -0.632835 -0.598383 -0.580728 -0.575284 -0.571198 -0.554848 -0.535558 -0.524325 -0.513464 -0.493758 -0.482021 -0.462853 -0.452643 -0.445051 -0.435007 -0.432537 -0.431110 -0.425879 -0.409506 -0.406501 -0.403151 -0.400710 -0.387742 -0.378112 -0.372538 -0.361408 -0.351498 -0.346070 -0.343183 -0.337189 -0.332664 -0.315598 -0.308327 -0.293705 -0.282186 -0.279016 -0.276941 -0.274587 -0.260311 -0.259328 -0.250152 -0.243271 -0.233606 -0.226853 -0.217441 -0.203320 -0.127658 -0.106465 -0.070865 -0.058758 -0.056243 -0.052575 -0.044236 -0.026811 -0.022599 0.007506 0.048731 0.069714 0.075739 0.082647 0.089036 0.093836 0.095790 0.120980 0.123007 0.131460 0.135454 0.138199 0.140330 0.142967 0.145412 0.154804 0.157624 0.162412 0.173921 0.182962 0.188547 0.190671 0.198849 0.205803 0.208340 0.222921 0.228616 0.232590 0.239633 0.247281 0.253898 0.256815 0.271739 0.273405 0.275388 0.285306 0.288256 0.295029 0.298227 0.300597 0.303975 0.311038 0.315308 0.322683 0.326403 0.332043 0.335317 0.336119 0.339897 0.341596 0.350246 0.353521 0.360368 0.365634 0.367495 0.371475 0.377717 0.380081 0.384579 0.393071 0.399902 0.404650 0.408946 0.411222 0.420820 0.424064 0.425343 0.429699 0.441608 0.444758 0.451062 0.460598 0.465695 0.476953 0.481997 0.489891 0.496610 0.501353 0.512583 0.518613 0.547411 0.551996 0.564976 0.566001 0.580638 0.587137 0.594898 0.597463 0.606667 0.611452 0.622017 0.624030 0.630197 0.636541 0.647567 0.661541 0.672539 0.676713 0.679106 0.688913 0.696198 0.708312 0.711679 0.718158 0.724951 0.744507 0.751959 0.762364 0.779805 0.787921 0.798214 0.812012 0.838406 0.846040 0.852770 0.865605 0.879865 0.911968 0.921457 0.926362 0.937663 0.953212 0.965390 0.967417 0.977417 0.988891 1.014962 1.024789 1.036662 1.053611 1.061559 1.081401 1.093545 1.100898 1.129918 1.157727 1.172039 1.191147 1.211771 1.220745 1.240366 1.254323 1.327737 1.346366 1.361206 1.379690 1.437885 1.450849 1.456743 1.500110 1.549417 5.861799 5.865458 5.892924 5.896734 5.897127 5.900887 8.793232 8.803244 22.244623 22.351340 22.375770 22.469164 22.471693 22.538892 22.545736 22.550792 22.560006 22.566424 22.614604 22.650718 22.662035 22.672838 22.686383 22.700433 22.755717 22.761066 31.433664 31.495040 31.518654 31.540742 31.567113 217.695048 217.705608 137.016881 137.016882 22.044977 22.045507 22.044513 22.045925 22.045383 15.955342 15.954100 15.954118 15.956509 15.953647 15.956490 15.955888 15.952117 15.953162 15.953182 15.954398 15.954150 15.954690 15.954303 15.953992 15.954645 15.954461 15.954113 21.398105 21.398105 20.479077 20.479104 20.497461 20.497706 20.497419 20.497709 1.768225 1.858083 1.964204 2.038625 1.826950 1.883824 2.119003 2.177139 2.263478 1.982654 1.621972 1.640182 1.991053 1.949546 1.912409 1.837283 1.680742 1.548053 1.523034 1.723310 1.654871 1.469009 1.486795 1.530525 1.285157 1.544673 1.696446 1.667646 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287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22402 0.97465 1.01028 1.08925 0.92762 1.79170 1.79280 1.80297 0.22826 0.22823 0.22743 0.78179 0.79507 0.92466 0.75389 0.77717 0.96921 0.74384 1.22402 0.97465 1.01029 1.08918 0.92764 1.78778 1.79675 1.80295 0.22851 0.22795 0.22747 0.73231 0.84507 0.92406 0.67745 0.85343 0.97077 1.15973 0.83026 0.88120 0.77884 0.93746 1.12980 0.86070 -0.10055 0.28959 0.27864 1.15978 0.83018 0.89024 0.78000 0.92975 1.13452 0.84896 -0.13635 0.27491 0.25349 1.15982 0.83021 0.89518 0.75249 0.91264 1.09139 0.90886 -0.13075 0.28196 0.28878 1.15974 0.83035 0.88658 0.73607 1.10629 0.93326 0.89400 0.23866 0.00963 0.24560 1.15906 0.83132 0.82337 0.73898 1.01155 0.99739 1.14477 0.20239 0.22831 0.45857 1.17437 0.81383 0.76095 0.45112 0.88420 0.90772 0.77757 -0.05644 0.04706 0.23734 1.17441 0.81379 0.76423 0.45773 0.90396 0.89527 0.75879 -0.09239 0.09516 0.23231 1.17433 0.81379 0.75051 0.47626 0.87895 0.86322 0.86874 -0.06316 0.01263 -0.09214 1.17433 0.81379 0.75056 0.47468 0.88249 0.86522 0.86259 -0.08544 0.01407 -0.07184 1.17425 0.81403 0.76112 0.36367 0.88712 0.89265 0.84435 -0.02042 0.14683 0.22690 1.17434 0.81406 0.77487 0.33557 0.88471 0.88277 0.80825 -0.05588 0.26079 0.21743 1.17439 0.81393 0.75373 0.56167 0.86082 0.87703 0.86985 0.08113 0.16906 0.19672 1.17439 0.81397 0.75398 0.55832 0.89151 0.84874 0.86762 0.16737 0.10067 0.19932 1.17439 0.81393 0.75383 0.56241 0.87823 0.86947 0.86070 0.06265 0.19019 0.18956 1.17440 0.81396 0.75613 0.56491 0.91127 0.83594 0.85743 0.11736 0.11208 0.21103 1.17442 0.81398 0.77969 0.26753 0.92120 0.84712 0.77796 0.15744 -0.01254 0.13991 1.17438 0.81408 0.75308 0.52332 0.89777 0.85311 0.86777 0.17658 0.02842 0.11644 1.17437 0.81407 0.75189 0.53254 0.86330 0.88492 0.87052 0.00706 0.18240 0.13230 1.17437 0.81408 0.75263 0.52180 0.91009 0.84574 0.86416 0.14484 0.04466 0.13782 1.17437 0.81406 0.75194 0.53709 0.88033 0.87992 0.85898 -0.00979 0.20120 0.12813 1.17452 0.81397 0.75122 0.66041 0.81250 0.81099 0.90397 0.04279 0.06799 0.08291 1.17453 0.81395 0.75209 0.66015 0.78822 0.84004 0.89706 0.00930 0.08871 0.09530 1.17449 0.81417 0.78534 0.48377 0.93656 0.85449 0.75726 0.18578 0.18508 0.20340 0.51428 0.21919 0.51273 0.22896 0.51506 0.22080 0.50937 0.20807 0.51075 0.22759 0.51114 0.23049 0.51104 0.22868 0.51083 0.22881 0.51487 0.23504 0.48548 0.17455 0.48245 0.16681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.042847 -0.044101 -0.045664 0.034507 0.009423 -0.040188 -0.595709 0.002286 -0.003268 0.316874 0.319560 -0.090488 -0.096928 -0.358328 -0.375896 -0.355370 -0.354495 0.133285 -0.204945 -0.213356 -0.210191 -0.216242 -0.121248 -0.119351 -0.380337 0.266526 0.258318 0.264137 0.282563 0.261660 0.258367 0.260282 0.260364 0.250093 0.339975 0.350737 0.00000 -7.42999355e-02 1.50756695e+00 6.09273572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1889 3.8319 1.5486 4.1373 -167.1987 -164.6318 -150.2745 -14.5697 -7.1927 6.6645 -6.4970 -3.9302 10.4272 -14.5697 -7.1927 6.6645 -223.6165 0.5742 20.1570 -124.8825 49.6465 25.0416 -49.3132 0.2490 20.7885 -11.6743 -9644.0719 -6608.1478 -603.8500 -34.8983 -96.9631 -139.6285 -268.3076 -52.3492 -405.3337 -2718.5195 -1625.4550 -1097.6803 -119.4672 -118.8694 -4.4006 0 -1884.9653594 7.933E-9 3.456E-5 -4.8303638,-2.921972,7.7523358,-10.8321972,-5.3476213,4.9548973 C01 [X(C18H11Cl2N5)] -0.0742999 1.5075669 0.6092736 @ 0.000023047 0.000022432 0.000011556 0.000037488 -0.000018810 0.000002439 0.000064518 -0.000005968 -0.000012349 0.000091227 0.000030949 -0.000006174 0.000073318 -0.000006598 -0.000062024 -0.000028795 -0.000052464 -0.000051639 -0.000015402 0.000026427 0.000036501 -0.000024760 0.000096136 0.000104872 -0.000055229 -0.000096554 -0.000046557 -0.000048764 -0.000034547 -0.000010832 -0.000019321 0.000026144 -0.000002844 -0.000055897 -0.000033605 -0.000046793 -0.000066633 0.000002035 0.000060393 0.000038729 0.000018949 -0.000001247 0.000000011 -0.000007830 -0.000009864 0.000033970 -0.000014504 0.000000060 -0.000003826 0.000027384 0.000004461 0.000084049 0.000027820 -0.000032731 -0.000015903 -0.000027546 -0.000006370 -0.000010607 -0.000010997 0.000003974 -0.000032804 0.000022609 0.000008236 -0.000001953 -0.000000849 -0.000003110 -0.000010079 -0.000002772 0.000008234 -0.000022820 0.000001654 -0.000010037 -0.000072984 0.000025366 0.000113622 0.000005488 0.000002846 0.000000973 0.000000930 0.000006199 0.000008066 0.000000842 0.000007359 0.000002512 0.000007676 -0.000012354 -0.000008485 0.000006079 0.000003215 0.000000782 -0.000005485 0.000002060 0.000010898 0.000003767 -0.000000681 0.000007210 0.000001196 -0.000001275 -0.000005337 0.000008054 0.000007409 -0.000042725 -0.000011118 -0.000017061 -0.000017968 0.000021994 -0.000012577 -0.000007702 357.13209999999975 AuxInfo=1/0/N:14,15,16,17,19,20,21,22,25,10,11,23,24,8,9,12,18,13,1,2,7,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:36ClClN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s9;s3;s4s5s12;s10;s10;s11;s11;s6s7s12;s14;s15;s16;s17;s1s19s20;s2s21s22;s5s6;s14;s15;s16;s17;s19;s20;s21;s22;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000277182 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H11Cl2N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.13209999999975 0 1 AuxInfo=1/0/N:14,15,16,17,19,20,21,22,25,10,11,23,24,8,9,12,18,13,1,2,7,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:36ClClN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s9;s3;s4s5s12;s10;s10;s11;s11;s6s7s12;s14;s15;s16;s17;s1s19s20;s2s21s22;s5s6;s14;s15;s16;s17;s19;s20;s21;s22;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22280.inp" -scrdir="/scratch/" chk=000277182-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277182 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 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000064 0.056492 0.017016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.427966e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2188.2433843644 288 668 288 94 94 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.13209999999975 AuxInfo=1/0/N:14,15,16,17,19,20,21,22,25,10,11,23,24,8,9,12,18,13,1,2,7,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:36ClClN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s9;s3;s4s5s12;s10;s10;s11;s11;s6s7s12;s14;s15;s16;s17;s1s19s20;s2s21s22;s5s6;s14;s15;s16;s17;s19;s20;s21;s22;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.884035 0.000000 6.794938 8.381562 0.000000 8.392659 6.768800 2.841263 0.000000 10.236434 8.962565 3.722374 2.382539 0.000000 10.383473 10.898437 3.687160 4.181434 2.463893 0.000000 8.781636 11.077304 2.820854 4.854558 4.203312 2.359442 0.000000 6.128322 7.093847 1.358454 2.457562 4.166255 4.787020 4.178257 0.000000 7.097927 6.128659 2.439209 1.357467 3.618409 4.978696 5.033625 1.465531 0.000000 4.640319 7.046603 2.413562 3.832962 5.635091 6.075989 5.039761 1.489205 2.617202 0.000000 7.040582 4.638851 3.817338 2.402205 4.779857 6.399950 6.486527 2.611548 1.491419 3.169488 0.000000 8.146053 8.824761 1.369736 2.424981 2.469548 2.445740 2.434349 2.342415 2.732538 3.674787 4.210012 0.000000 8.875217 8.132428 2.458698 1.377560 1.386305 2.806289 3.718007 2.782387 2.356200 4.257801 3.680146 1.437809 0.000000 4.103864 6.463952 3.629929 4.425832 6.423109 7.149965 6.274505 2.542320 3.171765 1.421474 3.238690 4.764886 5.096313 0.000000 4.101707 8.012520 2.889368 4.951668 6.505080 6.485434 4.978825 2.513184 3.816634 1.420581 4.396165 4.250915 5.147787 2.445435 0.000000 6.369404 4.102574 4.415210 3.649964 5.984162 7.371450 7.128117 3.150382 2.552937 3.184568 1.421418 5.077138 4.808779 3.187127 4.129811 0.000000 8.084584 4.101812 4.935130 2.826601 5.003199 7.005008 7.468167 3.826980 2.505510 4.441936 1.421465 5.071638 4.198794 4.251516 5.746157 2.446989 0.000000 9.070573 10.251744 2.451476 3.728196 2.840009 1.361607 1.363337 3.683630 4.184005 4.859403 5.654933 1.454361 2.468961 6.012613 5.159477 6.486721 6.476743 0.000000 2.792435 6.942400 4.789351 5.832769 7.806063 8.376124 7.251852 3.834398 4.559265 2.462622 4.472494 6.021884 6.472386 1.410271 2.827511 4.114107 5.425125 7.174660 0.000000 2.792295 8.404876 4.255388 6.243773 7.875936 7.816654 6.162786 3.816482 5.031564 2.464427 5.372594 5.624354 6.514916 2.832252 1.409695 4.879764 6.665959 6.475834 2.461835 0.000000 6.856267 2.790946 5.823322 4.795392 7.126126 8.687894 8.532284 4.543782 3.841668 4.436571 2.462015 6.446199 6.050498 4.146150 5.308804 1.410166 2.828526 7.860664 4.797999 5.831190 0.000000 8.475097 2.793355 6.228743 4.201680 6.323123 8.379698 8.820767 5.038264 3.810915 5.412287 2.463682 6.443011 5.577441 5.009050 6.648782 2.832794 1.408937 7.853837 5.959123 7.395154 2.462580 0.000000 1.820576 7.898902 5.019418 6.590762 8.425244 8.650477 7.187001 4.307820 5.308367 2.819768 5.381236 6.361651 7.059444 2.427904 2.424858 4.851768 6.508234 7.354959 1.409066 1.409120 5.586873 7.074973 0.000000 7.897954 1.820712 6.578291 4.995019 7.252391 9.114208 9.269400 5.303845 4.308047 5.386351 2.818174 7.008984 6.351446 4.941755 6.441857 2.427403 2.424418 8.441036 5.663304 7.012526 1.409004 1.409300 6.649531 0.000000 10.816311 10.254226 4.083642 3.576521 1.352647 1.379485 3.591923 4.883094 4.664065 6.304847 5.954453 2.716856 2.308643 7.231821 6.967659 7.075874 6.307243 2.331282 8.559091 8.338510 8.291364 7.645035 9.029247 8.521776 0.000000 4.955917 5.922606 3.953271 4.061785 6.135789 7.187874 6.653432 2.773214 2.924256 2.186608 2.790676 4.861461 4.899857 1.094033 3.441995 3.048164 3.506344 6.188439 2.163488 3.926165 3.888232 4.251159 3.416076 4.391306 7.075127 0.000000 4.965340 8.646786 2.631999 5.005944 6.266740 5.943970 4.267164 2.705244 4.050466 2.173202 4.831378 3.902312 4.973411 3.434400 1.094206 4.629086 6.218446 4.601568 3.921625 2.173160 5.876516 7.201579 3.420255 7.034241 6.566988 4.344516 0.000000 5.744554 4.951533 4.059008 4.003085 6.213138 7.256453 6.697792 2.892885 2.793343 2.679305 2.189095 4.912222 4.944171 2.975004 3.316530 1.093678 3.444650 6.241668 3.772211 4.042025 2.160587 3.926213 4.216050 3.413736 7.159599 3.219428 3.753023 0.000000 8.772373 4.970060 4.979802 2.517802 4.372757 6.543731 7.292826 4.065506 2.683287 4.901404 2.169494 4.866348 3.792792 4.775282 6.254719 3.432304 1.093887 6.187651 6.030358 7.264267 3.921848 2.177024 7.146783 3.422355 5.706555 3.952523 6.664595 4.342925 0.000000 2.923018 6.821490 5.734749 6.487131 8.515056 9.237679 8.222011 4.719914 5.250464 3.455389 4.967390 6.900760 7.225247 2.180680 3.920935 4.614658 5.699327 8.086091 1.093527 3.449759 5.047631 6.051492 2.178290 5.736573 9.335894 2.497211 5.015005 4.458531 6.303209 0.000000 2.921969 9.275950 4.938127 7.130913 8.630012 8.330858 6.470577 4.694877 5.963055 3.458020 6.347213 6.283268 7.294117 3.925812 2.182866 5.778629 7.677107 6.971033 3.449581 1.093601 6.691910 8.391697 2.177956 7.938459 8.979583 5.019693 2.516294 4.851693 8.287363 4.348133 0.000000 6.669193 2.920395 6.480795 5.753689 8.064074 9.488549 9.153848 5.229815 4.730110 4.908375 3.455055 7.213678 6.947444 4.614769 5.546616 2.180838 3.921834 8.592619 5.003176 5.870429 1.093460 3.450218 5.604993 2.178169 9.178810 4.543258 6.113146 2.493548 5.014988 5.222660 6.619557 0.000000 9.392700 2.924719 7.115057 4.866609 6.781236 8.987206 9.625034 5.975581 4.685965 6.405786 3.457081 7.209218 6.210391 5.933087 7.683225 3.926235 2.181339 8.582429 6.857578 8.422948 3.450414 1.093484 8.039141 2.178707 8.129769 5.080534 8.243645 5.019573 2.521687 6.846622 9.436631 4.348700 0.000000 11.897138 10.987466 5.177376 4.456917 2.083014 2.091615 4.446429 5.954980 5.638843 7.384598 6.852572 3.811338 3.297508 8.273136 8.062233 8.015143 7.060244 3.299443 9.610787 9.431539 9.173899 8.351031 10.111376 9.305067 1.094753 8.059183 7.650087 8.157681 6.365802 10.358782 10.066881 10.085125 8.734130 0.000000 9.596071 12.071253 3.837747 5.749693 4.786603 2.559504 1.018141 5.195407 6.020674 6.028403 7.480142 3.359256 4.529586 7.252839 5.888147 8.134094 8.426523 2.063188 8.188199 7.005501 9.535486 9.788512 8.064198 10.263621 3.925123 7.637262 5.128476 7.694522 8.200723 9.154794 7.222116 10.151064 10.568375 4.591814 0.000000 7.845348 10.770354 2.446602 4.950731 4.777247 3.273984 1.019736 3.757534 4.849160 4.367237 6.241414 2.597340 4.019579 5.628346 4.117437 6.730619 7.345743 2.058433 6.487927 5.228215 8.136398 8.655101 6.301920 8.979767 4.388175 6.140307 3.379924 6.192351 7.298119 7.487780 5.482930 8.681402 9.526071 5.324758 1.780093 0.000000 C18H11Cl2N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.13209999999975 AuxInfo=1/0/N:14,15,16,17,19,20,21,22,25,10,11,23,24,8,9,12,18,13,1,2,7,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.2,25.2/rA:36ClClN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s9;s3;s4s5s12;s10;s10;s11;s11;s6s7s12;s14;s15;s16;s17;s1s19s20;s2s21s22;s5s6;s14;s15;s16;s17;s19;s20;s21;s22;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1832227 0.1331227 0.0799107 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= 16290 NPrTT= 83177 LenC2= 13371 LenP2D= 41942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 266 267 267 267 268 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1884.65902674914 -1884.69344622630 -0.034419477161 -1884.90020898595 -0.206762759654 -1884.87487054398 0.025338441967 -1884.94947715138 -0.074606607402 -1884.96498682313 -0.015509671743 -1884.96535870392 -0.000371880788 -1884.96545658885 -0.000097884933 -1884.96548145546 -0.000024866616 -1884.96535682491 0.000124630558 -1884.96536801193 -0.000011187024 -1884.96535773617 0.000010275761 -1884.96537039444 -0.000012658275 -1884.96537073168 -0.000000337235 -1884.96537073357 -0.000000001896 -1884.96537073419 -0.000000000614 -1884.96537073428 -0.000000000088 -1884.96537073429 -0.000000000009 -1884.96537073 18 1.877797559823e+03 -8.806120329752e+03 2.855114014830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271378 IEndB= 271378 NGot= 402653184 MDV= 402481679 LenX= 402481679 LenY= 402398294 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.31D+03 2.18D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.19D+02 4.06D+00. 108 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.52D+00 1.50D-01. 108 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.37D-03 3.40D-03. 97 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 6.65D-07 4.79D-05. 25 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.39D-10 8.64D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.80D-14 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 557 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.664 -8.292 304.835 -4.824 -34.231 131.813 815.370 -17.406 609.072 -17.598 -119.009 259.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5887.300S 2018-03-20T22:21:24.000+01:00 -100.71677 -100.71298 -14.04462 -14.04419 -14.03016 -14.01329 -14.00667 -10.01347 -9.99339 -9.98684 -9.98610 -9.98585 -9.98228 -9.97519 -9.97463 -9.94753 -9.94234 -9.93874 -9.93854 -9.93821 -9.93662 -9.93504 -9.93418 -9.93261 -9.92889 -9.19578 -9.19199 -7.02153 -7.01772 -7.00789 -7.00738 -7.00414 -7.00359 -0.94548 -0.91128 -0.88481 -0.85403 -0.82809 -0.82323 -0.80866 -0.78600 -0.77533 -0.74300 -0.70987 -0.70441 -0.69835 -0.69009 -0.63753 -0.63283 -0.59838 -0.58073 -0.57529 -0.57120 -0.55485 -0.53556 -0.52432 -0.51346 -0.49376 -0.48202 -0.46285 -0.45264 -0.44505 -0.43501 -0.43254 -0.43111 -0.42588 -0.40951 -0.40650 -0.40315 -0.40071 -0.38774 -0.37811 -0.37254 -0.36141 -0.35150 -0.34607 -0.34318 -0.33719 -0.33267 -0.31560 -0.30833 -0.29370 -0.28219 -0.27902 -0.27694 -0.27459 -0.26031 -0.25933 -0.25015 -0.24327 -0.23360 -0.22685 -0.21744 -0.20332 -0.12766 -0.10646 -0.07087 -0.05876 -0.05624 -0.05258 -0.04423 -0.02681 -0.02260 0.00751 0.04873 0.06971 0.07574 0.08265 0.08903 0.09384 0.09581 0.12098 0.12302 0.13146 0.13546 0.13820 0.14034 0.14297 0.14541 0.15481 0.15763 0.16241 0.17391 0.18295 0.18856 0.19067 0.19885 0.20581 0.20832 0.22293 0.22862 0.23259 0.23965 0.24730 0.25389 0.25685 0.27177 0.27342 0.27541 0.28531 0.28825 0.29502 0.29822 0.30060 0.30398 0.31104 0.31532 0.32269 0.32640 0.33205 0.33532 0.33612 0.33991 0.34160 0.35027 0.35352 0.36036 0.36564 0.36751 0.37149 0.37771 0.38009 0.38458 0.39307 0.39990 0.40464 0.40895 0.41120 0.42083 0.42406 0.42535 0.42970 0.44160 0.44475 0.45106 0.46059 0.46569 0.47695 0.48200 0.48989 0.49660 0.50136 0.51260 0.51862 0.54741 0.55199 0.56497 0.56601 0.58064 0.58714 0.59490 0.59747 0.60669 0.61145 0.62201 0.62405 0.63019 0.63655 0.64757 0.66153 0.67255 0.67671 0.67911 0.68891 0.69621 0.70832 0.71167 0.71815 0.72498 0.74451 0.75197 0.76233 0.77981 0.78792 0.79820 0.81199 0.83841 0.84605 0.85278 0.86562 0.87986 0.91197 0.92145 0.92635 0.93766 0.95322 0.96538 0.96743 0.97743 0.98890 1.01497 1.02483 1.03667 1.05363 1.06158 1.08143 1.09356 1.10092 1.12994 1.15773 1.17209 1.19114 1.21181 1.22077 1.24037 1.25434 1.32772 1.34638 1.36121 1.37971 1.43789 1.45087 1.45675 1.50011 1.54943 5.86176 5.86547 5.89292 5.89675 5.89713 5.90088 8.79323 8.80325 22.24462 22.35134 22.37577 22.46917 22.47170 22.53889 22.54574 22.55079 22.56000 22.56642 22.61461 22.65072 22.66204 22.67284 22.68638 22.70043 22.75572 22.76106 31.43367 31.49504 31.51866 31.54075 31.56712 217.69505 217.70561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.042809 -0.044132 -0.045855 0.034436 0.009466 -0.040143 -0.595732 0.002347 -0.003239 0.316940 0.319528 -0.090214 -0.096938 -0.358497 -0.375914 -0.355373 -0.354522 0.133218 -0.204827 -0.213446 -0.210240 -0.216281 -0.121337 -0.119241 -0.380298 0.266602 0.258261 0.264146 0.282584 0.261637 0.258387 0.260318 0.260367 0.250108 0.339971 0.350726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N N N N N C C C C C C C C C C C C C C C C C C -0.042809 -0.044132 -0.045855 0.034436 0.009466 -0.040143 0.094965 0.002347 -0.003239 0.316940 0.319528 -0.090214 -0.096938 -0.091896 -0.117653 -0.091228 -0.071938 0.133218 0.056810 0.044941 0.050077 0.044085 -0.121337 -0.119241 -0.130190 0.00000 1.87764942e-01 1.57039518e+00 -3.84497753e-01 4.20663675e+02 -8.29213920e+00 3.04834726e+02 -4.82378372e+00 -3.42309595e+01 1.31812932e+02 -6.5636 -4.0743 -2.4242 -0.0019 -0.0015 0.0008 25.3693 32.0641 42.0978 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3487 32.0432 42.0749 47.9228 62.0594 73.4552 122.2234 126.7525 152.9719 180.8441 200.9332 208.6062 226.6881 252.0867 264.4643 288.9596 319.4530 355.2310 383.2595 406.0631 409.1367 412.3070 436.1434 447.7943 468.2512 489.2235 535.8963 541.9779 543.9029 568.6254 577.3017 598.8240 609.2441 614.6712 624.2136 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