Gaussian 09 GINC-KIMIK2035 CBGUSER 000131614 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.0672999999998 0 1 AuxInfo=1/0/N:16,19,15,9,17,12,20,18,13,11,14,10,2,1,4,6,8,5,7,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.2,20.1/rA:29ClClO1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s4s5s7;s5s8;s9;s6s11;s3s7s13;s12;s12;s6s8;s1s15;s16;s2s18s19;s9;s9;s4;s5;s6;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1764.inp" -scrdir="/scratch/" chk=000131614.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 12 13 15 15 16 16 17 18 19 19 18 20 14 9 10 23 10 11 24 13 17 25 10 14 11 17 12 21 22 13 15 16 14 18 26 19 27 28 20 20 29 1.7288 1.7286 1.2254 1.4281 1.3742 1.0161 1.3937 1.3438 1.0145 1.3656 1.3737 1.0115 1.3174 1.3926 1.3623 1.3186 1.5055 1.0978 1.0979 1.3713 1.3879 1.388 1.4373 1.3948 1.0874 1.3949 1.0863 1.0807 1.3949 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 10 11 13 13 17 10 11 4 4 4 12 12 21 4 4 5 5 5 8 9 9 15 6 6 11 3 3 7 12 12 18 12 12 19 6 6 8 1 1 15 16 16 20 2 2 18 4 4 4 5 5 5 6 6 6 7 8 9 9 9 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 10 23 23 11 24 24 17 25 25 14 17 12 21 22 21 22 22 5 7 7 8 13 13 15 16 16 11 14 14 7 13 13 18 26 26 19 27 27 8 28 28 15 20 20 20 29 29 18 19 19 122.1477 118.6696 119.182 115.4615 120.8022 123.7362 106.9353 126.7522 126.3125 120.7751 103.7698 111.8816 110.2774 110.3577 109.1575 108.9916 105.991 112.4549 121.1016 126.4435 127.497 120.0026 112.5004 119.5144 119.474 121.0116 104.5146 130.9183 124.5671 123.5765 123.6734 112.7501 119.4974 120.1029 120.3995 119.4917 121.0753 119.4329 112.2799 121.7434 125.9766 117.8472 122.159 119.9938 119.9957 119.0191 120.9852 122.1676 117.8227 120.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 23 23 23 9 9 23 23 11 11 24 24 10 10 24 24 17 17 25 25 13 13 25 25 14 14 10 10 17 17 11 11 4 4 21 21 22 22 5 5 8 8 9 9 16 16 9 9 15 15 6 6 11 11 12 12 26 26 12 12 27 27 1 1 15 15 16 16 29 29 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 17 10 10 14 14 11 11 17 17 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 21 22 12 21 22 5 7 5 7 4 7 4 7 8 13 8 13 11 14 11 14 8 28 8 28 4 5 3 13 5 13 6 28 15 16 15 16 15 16 6 14 6 14 18 26 18 26 19 27 19 27 3 7 3 7 1 20 1 20 20 29 20 29 2 19 2 19 2 18 2 18 -178.532 59.7732 -56.9927 1.7937 -119.9011 123.3331 -179.9918 -0.0038 -0.3192 179.6689 179.9651 -0.0222 -0.0015 -179.9888 -179.9722 0.0238 -0.0067 179.9893 0.0024 179.9985 179.9992 -0.0048 -0.0022 179.9937 -179.999 -0.0031 -179.9973 -0.011 -179.9958 0.0375 179.9968 0.0007 0.001 -179.9948 -89.9963 89.9982 32.3405 -147.665 147.6806 -32.325 -179.9985 0.0052 -0.002 -179.9983 179.9845 0.1369 -0.0099 -179.8575 -179.9949 -0.1204 -0.0005 179.874 0.002 179.9687 179.9974 -0.0359 -179.9403 0.0161 -0.0932 179.8632 0.0046 179.9802 -179.8719 0.1036 -0.0812 179.9424 179.9643 -0.0121 -179.9757 0.0016 0.0492 -179.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54401 LenC2= 8545 LenP2D= 27309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.90D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00267 0.00383 0.00848 0.01676 0.01815 0.01897 0.02082 0.02090 0.02156 0.02158 0.02159 0.02171 0.02180 0.02199 0.02208 0.02295 0.02301 0.02377 0.02448 0.02590 0.03398 0.04426 0.04962 0.05743 0.06614 0.09832 0.14111 0.14517 0.15271 0.15938 0.16003 0.16018 0.16049 0.16308 0.21013 0.21853 0.22256 0.23030 0.23535 0.24066 0.24465 0.24717 0.24924 0.24999 0.25206 0.25575 0.26713 0.27991 0.29798 0.31795 0.32422 0.33939 0.34026 0.34692 0.35131 0.35153 0.35359 0.36015 0.37828 0.38801 0.42236 0.42907 0.42974 0.43767 0.45077 0.45430 0.45557 0.45775 0.46167 0.46552 0.47259 0.47427 0.49062 0.50693 0.52097 0.54449 0.56595 0.59952 0.62982 0.89497 RFO step: Lambda=-1.26137391D-07. 1 2 3 0.00236382 0.00000169 0.00000000 0.00000141 0.00000108 0.00000108 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 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 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 3.42707 3.42208 2.39802 2.79294 2.61543 1.92887 2.65798 2.62994 1.93042 2.64309 2.61924 1.92785 2.52298 2.68754 2.62267 2.57043 2.88489 2.08852 2.08403 2.64948 2.67311 2.68291 2.76314 2.66613 2.07040 2.66266 2.06977 2.05346 2.66395 2.66928 2.06723 2.12674 2.05574 2.08136 2.03953 2.15102 2.09103 1.87590 2.17104 2.23624 2.14295 1.80759 1.98272 1.88342 1.84937 1.92733 1.92053 1.89720 2.02105 2.09219 2.16987 2.22935 2.08896 1.96488 2.10379 2.09947 2.07993 1.81856 2.30903 2.15559 2.14804 2.16586 1.96919 2.10056 2.10661 2.07600 2.10122 2.07954 2.10240 1.95785 2.15412 2.17121 2.06855 2.11694 2.09769 2.09523 2.10705 2.08087 2.11754 2.07394 2.09170 -1.66405 2.47611 0.44645 1.26583 -0.87720 -2.90686 -3.11454 0.01348 0.24179 -2.91338 3.12992 0.00258 0.04958 -3.07777 3.13294 -0.01197 -0.06768 3.07059 0.00201 3.14158 -3.14064 -0.00106 -0.00120 3.13968 3.14150 -0.00080 -3.10916 0.01763 3.13031 -0.02523 3.14001 0.00154 -0.00018 -3.14106 -1.85503 1.28857 0.26365 -2.87593 2.35810 -0.78148 -3.14100 0.00238 -0.00225 3.14113 3.13313 -0.01589 -0.01045 3.12371 -3.13446 0.01610 0.00912 -3.12351 0.00384 -3.12364 -3.14009 0.01562 -3.14122 0.00454 0.00767 -3.12976 -0.00184 -3.13468 3.13066 -0.00217 0.00209 -3.13446 3.13939 0.00285 -3.14085 -0.00418 -0.00789 3.12878 0.00002 0.00001 -0.00001 0.00006 0.00010 0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00009 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00002 0.00001 0.00003 -0.00014 0.00015 0.00006 -0.00003 0.00005 0.00001 -0.00002 0.00005 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00004 0.00006 0.00000 0.00000 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00022 -0.00012 -0.00007 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 0.00013 -0.00017 -0.00005 0.00021 -0.00015 -0.00013 0.00014 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00006 0.00000 -0.00006 0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 0.00002 0.00003 -0.00005 -0.00216 -0.00220 -0.00201 -0.00189 -0.00194 -0.00174 0.00046 0.00056 0.00019 0.00029 -0.00001 -0.00012 0.00018 0.00007 0.00028 0.00009 0.00009 -0.00010 0.00044 0.00017 0.00017 -0.00009 -0.00042 -0.00018 -0.00014 0.00010 -0.00012 -0.00001 0.00005 0.00015 -0.00009 0.00009 0.00021 -0.00004 -0.00164 -0.00168 -0.00149 -0.00153 -0.00158 -0.00162 -0.00017 0.00006 -0.00033 -0.00010 0.00010 0.00012 0.00014 0.00017 -0.00007 -0.00010 -0.00012 -0.00014 0.00023 0.00013 -0.00007 -0.00018 0.00007 -0.00008 0.00005 -0.00010 0.00003 -0.00008 0.00005 -0.00005 -0.00003 -0.00017 0.00013 -0.00001 -0.00010 0.00004 0.00001 0.00014 0.00004 0.00001 -0.00001 0.00011 0.00010 -0.00003 0.00002 -0.00007 -0.00002 0.00000 -0.00001 -0.00001 -0.00012 0.00008 0.00001 -0.00004 -0.00009 0.00002 -0.00002 0.00004 0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00016 0.00014 0.00004 0.00001 -0.00005 0.00013 0.00002 0.00002 -0.00004 -0.00006 0.00002 0.00000 0.00004 -0.00003 -0.00003 0.00022 -0.00022 0.00002 -0.00008 0.00005 0.00004 -0.00003 -0.00002 -0.00020 0.00020 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00016 0.00017 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00027 -0.00027 -0.00001 -0.00015 -0.00015 0.00011 -0.00012 -0.00011 -0.00025 -0.00024 0.00040 0.00040 -0.00127 -0.00128 -0.00048 -0.00038 0.00114 0.00123 -0.00012 -0.00029 -0.00017 -0.00034 -0.00007 0.00004 -0.00002 0.00009 -0.00036 -0.00035 0.00026 0.00026 -0.00021 -0.00031 0.00022 0.00011 0.00099 0.00099 0.00102 0.00102 0.00087 0.00087 0.00019 0.00034 0.00027 0.00042 -0.00010 -0.00011 -0.00010 -0.00010 -0.00001 -0.00027 -0.00001 -0.00027 -0.00006 -0.00006 -0.00026 -0.00026 0.00017 0.00016 0.00017 0.00016 0.00006 0.00010 0.00033 0.00037 -0.00016 -0.00012 -0.00015 -0.00011 0.00004 0.00000 -0.00001 -0.00005 0.00006 0.00001 0.00002 -0.00004 0.00025 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00015 0.00007 0.00001 -0.00004 -0.00005 0.00008 -0.00002 0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00007 0.00003 -0.00002 0.00001 -0.00006 0.00013 -0.00002 0.00005 -0.00003 -0.00004 0.00002 0.00001 0.00017 -0.00019 -0.00008 0.00043 -0.00037 -0.00011 0.00006 0.00005 0.00004 -0.00001 -0.00003 -0.00019 0.00024 -0.00006 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00004 0.00004 0.00003 -0.00008 0.00000 -0.00011 0.00011 0.00001 -0.00007 0.00006 -0.00004 0.00005 0.00000 0.00006 -0.00004 -0.00002 0.00002 0.00002 -0.00004 -0.00243 -0.00247 -0.00202 -0.00205 -0.00208 -0.00164 0.00034 0.00045 -0.00006 0.00005 0.00039 0.00028 -0.00110 -0.00121 -0.00020 -0.00029 0.00122 0.00114 0.00032 -0.00012 0.00001 -0.00043 -0.00049 -0.00014 -0.00016 0.00018 -0.00048 -0.00036 0.00031 0.00041 -0.00030 -0.00022 0.00043 0.00008 -0.00064 -0.00069 -0.00047 -0.00051 -0.00071 -0.00075 0.00001 0.00040 -0.00006 0.00033 -0.00001 0.00002 0.00004 0.00006 -0.00008 -0.00037 -0.00013 -0.00042 0.00017 0.00007 -0.00034 -0.00043 0.00025 0.00008 0.00022 0.00006 0.00009 0.00002 0.00038 0.00032 -0.00019 -0.00029 -0.00002 -0.00012 -0.00006 0.00004 0.00000 0.00010 3.42712 3.42210 2.39804 2.79290 2.61569 1.92891 2.65797 2.62992 1.93040 2.64306 2.61928 1.92786 2.52283 2.68761 2.62268 2.57038 2.88484 2.08859 2.08402 2.64953 2.67314 2.68294 2.76312 2.66613 2.07041 2.66262 2.06977 2.05346 2.66395 2.66926 2.06724 2.12681 2.05577 2.08134 2.03954 2.15096 2.09116 1.87588 2.17110 2.23621 2.14292 1.80761 1.98273 1.88359 1.84917 1.92725 1.92096 1.89683 2.02094 2.09225 2.16992 2.22939 2.08895 1.96485 2.10360 2.09971 2.07987 1.81858 2.30905 2.15555 2.14799 2.16588 1.96923 2.10060 2.10664 2.07592 2.10122 2.07943 2.10251 1.95786 2.15406 2.17127 2.06851 2.11699 2.09769 2.09529 2.10701 2.08085 2.11756 2.07395 2.09166 -1.66648 2.47364 0.44443 1.26378 -0.87929 -2.90850 -3.11420 0.01393 0.24173 -2.91333 3.13031 0.00286 0.04848 -3.07898 3.13274 -0.01226 -0.06646 3.07173 0.00232 3.14146 -3.14063 -0.00149 -0.00169 3.13954 3.14134 -0.00062 -3.10964 0.01727 3.13063 -0.02482 3.13971 0.00132 0.00025 -3.14098 -1.85568 1.28789 0.26318 -2.87644 2.35739 -0.78223 -3.14099 0.00278 -0.00231 3.14146 3.13313 -0.01587 -0.01041 3.12378 -3.13455 0.01572 0.00899 -3.12393 0.00401 -3.12356 -3.14043 0.01518 -3.14098 0.00462 0.00789 -3.12970 -0.00176 -3.13465 3.13104 -0.00186 0.00190 -3.13474 3.13937 0.00273 -3.14091 -0.00415 -0.00788 3.12888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000020 0.007277 0.002364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.488309e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 12 13 15 15 16 16 17 18 19 19 18 20 14 9 10 23 10 11 24 13 17 25 10 14 11 17 12 21 22 13 15 16 14 18 26 19 27 28 20 20 29 1.8135 1.8109 1.269 1.478 1.384 1.0207 1.4065 1.3917 1.0215 1.3987 1.386 1.0202 1.3351 1.4222 1.3879 1.3602 1.5266 1.1052 1.1028 1.402 1.4146 1.4197 1.4622 1.4109 1.0956 1.409 1.0953 1.0866 1.4097 1.4125 1.0939 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 9 10 10 10 11 13 13 17 10 11 4 4 4 12 12 21 4 4 5 5 5 8 9 9 15 6 6 11 3 3 7 12 12 18 12 12 19 6 6 8 1 1 15 16 16 20 2 2 18 4 4 4 5 5 5 6 6 6 7 8 9 9 9 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 10 23 23 11 24 24 17 25 25 14 17 12 21 22 21 22 22 5 7 7 8 13 13 15 16 16 11 14 14 7 13 13 18 26 26 19 27 27 8 28 28 15 20 20 20 29 29 18 19 19 121.8533 117.7853 119.2534 116.8565 123.2442 119.8069 107.481 124.3916 128.1273 122.7821 103.5674 113.6015 107.9119 105.9609 110.4279 110.0382 108.7016 115.7974 119.8734 124.3242 127.7321 119.6885 112.5792 120.5383 120.2905 119.171 104.1959 132.2976 123.5063 123.0736 124.0948 112.8264 120.3531 120.6997 118.9459 120.3908 119.1487 120.4585 112.1763 123.4223 124.4014 118.5193 121.2916 120.1887 120.048 120.7252 119.2249 121.326 118.8277 119.8456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 10 10 10 23 23 23 9 9 23 23 11 11 24 24 10 10 24 24 17 17 25 25 13 13 25 25 14 14 10 10 17 17 11 11 4 4 21 21 22 22 5 5 8 8 9 9 16 16 9 9 15 15 6 6 11 11 12 12 26 26 12 12 27 27 1 1 15 15 16 16 29 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 17 10 10 14 14 11 11 17 17 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 21 22 12 21 22 5 7 5 7 4 7 4 7 8 13 8 13 11 14 11 14 8 28 8 28 4 5 3 13 5 13 6 28 15 16 15 16 15 16 6 14 6 14 18 26 18 26 19 27 19 27 3 7 3 7 1 20 1 20 20 29 20 29 2 19 2 19 2 18 2 -95.3428 141.8706 25.5798 72.5266 -50.26 -166.5508 -178.45 0.7724 13.8533 -166.9243 179.3315 0.148 2.8405 -176.343 179.504 -0.6861 -3.878 175.9319 0.1149 179.9995 -179.9454 -0.0608 -0.0687 179.8906 179.9945 -0.0461 -178.142 1.0102 179.3538 -1.4455 179.9093 0.0882 -0.0103 -179.9692 -106.2856 73.8298 15.1059 -164.7787 135.1089 -44.7756 -179.966 0.1363 -0.1289 179.9735 179.5153 -0.9103 -0.5988 178.9756 -179.5916 0.9223 0.5223 -178.9638 0.22 -178.9711 -179.9142 0.8947 -179.9788 0.26 0.4394 -179.3218 -0.1057 -179.6038 179.3736 -0.1245 0.1195 -179.5911 179.8739 0.1632 -179.9574 -0.2396 -0.4518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.0672999999998 AuxInfo=1/0/N:16,19,15,9,17,12,20,18,13,11,14,10,2,1,4,6,8,5,7,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.2,20.1/rA:29ClClO1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s4s5s7;s5s8;s9;s6s11;s3s7s13;s12;s12;s6s8;s1s15;s16;s2s18s19;s9;s9;s4;s5;s6;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235391 0.000000 9.793649 10.984910 0.000000 5.786461 6.673874 4.650885 0.000000 7.705339 8.696336 4.084021 2.300867 0.000000 10.805318 11.987114 3.011207 5.329378 3.445225 0.000000 7.695612 8.782047 2.308318 2.344000 2.420631 3.688229 0.000000 9.951666 11.007904 4.619884 4.724104 2.427028 2.235848 4.109759 0.000000 5.174352 6.008723 4.977946 1.428110 3.653213 6.327271 2.815789 6.038787 0.000000 7.035397 8.047258 3.487997 1.374199 1.393727 3.968629 1.317411 3.627291 2.452843 0.000000 8.962184 10.032424 3.605311 3.521108 1.343781 2.164275 2.758280 1.362340 4.760263 2.314850 0.000000 3.976972 4.503388 6.483038 2.430730 4.708656 7.696092 4.299806 7.135297 1.505460 3.735731 5.951686 0.000000 9.524573 10.672434 2.349592 4.000986 2.351440 1.365580 2.356542 2.272987 4.962276 2.629631 1.371345 6.341606 0.000000 9.010342 10.165865 1.225380 3.624684 2.858858 2.549885 1.392581 3.646751 4.208121 2.356326 2.486599 5.691078 1.437331 0.000000 2.680889 4.026305 7.287376 3.258955 5.402926 8.435294 5.136540 7.781537 2.500230 4.537459 6.655589 1.387852 7.102979 6.498301 0.000000 4.517901 3.986829 7.247249 3.258513 5.391857 8.404756 5.107664 7.764974 2.499804 4.521004 6.636484 1.387954 7.074099 6.464115 2.416078 0.000000 10.985752 12.117424 4.301068 5.626370 3.424692 1.373652 4.484231 1.318585 6.822902 4.371101 2.109451 8.056092 2.201035 3.617946 8.740238 8.716355 0.000000 1.728805 2.738862 8.662561 4.489589 6.581678 9.741102 6.489931 8.937855 3.781911 5.821958 7.878530 2.403762 8.417169 7.860061 1.394844 2.789849 9.967003 0.000000 4.026521 2.680423 8.628855 4.489345 6.572710 9.714759 6.467142 8.923570 3.781638 5.809219 7.862508 2.403812 8.392895 7.831867 2.789798 1.394880 9.946183 2.416096 0.000000 2.738892 1.728648 9.258169 4.992229 7.093820 10.319833 7.059588 9.456402 4.280965 6.361878 8.416145 2.775505 8.991200 8.445953 2.415889 2.415933 10.517016 1.394871 1.394860 0.000000 5.133414 6.461885 4.749946 2.081150 4.034355 6.370878 2.810595 6.310449 1.097751 2.767347 5.003845 2.134510 5.027316 4.126724 2.630064 3.338885 6.983168 3.996873 4.495085 4.755848 0.000000 5.993325 6.440942 4.709115 2.082252 4.026027 6.344982 2.776074 6.298326 1.097897 2.750721 4.988311 2.132499 5.001171 4.091449 3.337664 2.626431 6.964557 4.493112 3.993247 4.752875 1.753419 0.000000 5.484924 6.262275 5.527040 1.016112 2.435218 5.791242 3.250266 4.788552 2.112902 2.069439 3.773478 2.527963 4.541966 4.424252 3.186394 3.207207 5.858233 4.229453 4.245271 4.671449 2.835886 2.853339 0.000000 7.387364 8.280627 5.096823 2.470496 1.014537 4.249406 3.316181 2.746766 3.898583 2.102356 2.085503 4.668075 3.293858 3.871449 5.266671 5.266611 3.954535 6.308318 6.308408 6.769315 4.403194 4.404831 2.166987 0.000000 11.572646 12.794201 2.968790 6.122044 4.388977 1.011541 4.238389 3.202488 6.998584 4.747945 3.150930 8.422973 2.130983 2.925282 9.175572 9.140658 2.134440 10.511588 10.481204 11.105141 6.960658 6.930857 6.668001 5.234250 0.000000 2.815310 4.897548 6.992510 3.327093 5.278878 8.135852 4.950186 7.564356 2.700272 4.427770 6.448531 2.149967 6.838842 6.236837 1.087385 3.398787 8.467305 2.159399 3.877161 3.404023 2.433133 3.665479 3.354936 5.213429 8.846851 0.000000 5.604199 4.828525 6.936205 3.342528 5.274198 8.096518 4.915156 7.548968 2.716140 4.415045 6.429474 2.159392 6.802795 6.191575 3.404299 1.086309 8.439285 3.876119 2.148250 3.396522 3.681234 2.446916 3.402892 5.226657 8.799745 4.300086 0.000000 11.978170 13.118546 5.159703 6.686210 4.450280 2.148731 5.548381 2.140325 7.899947 5.447326 3.165182 9.116750 3.229293 4.608755 9.782769 9.758731 1.080745 10.992524 10.971261 11.539832 8.056227 8.038098 6.870985 4.883278 2.543400 9.495340 9.466785 0.000000 4.903416 2.825132 9.313207 5.288903 7.260038 10.361554 7.202185 9.542073 4.643159 6.552371 8.523660 3.383696 9.066707 8.530594 3.876866 2.144518 10.566571 3.407846 1.087183 2.165411 5.432336 4.681120 5.021247 6.969033 11.124865 4.964189 2.456095 11.571472 0.000000 0.8277119 0.0900700 0.0893523 -14.04461 -14.00965 -13.98634 -10.03067 -9.99251 -9.98648 -9.98586 -9.97894 -9.97633 -9.94649 -9.94264 -9.94007 -9.93765 -9.93691 -9.93166 -9.20649 -9.20576 -7.03212 -7.03141 -7.01839 -7.01765 -7.01754 -7.01682 -0.99263 -0.95985 -0.94761 -0.88375 -0.86867 -0.84334 -0.82749 -0.81636 -0.79776 -0.73325 -0.70954 -0.69747 -0.65451 -0.61693 -0.60984 -0.59435 -0.58883 -0.56543 -0.55845 -0.53128 -0.50832 -0.48791 -0.47518 -0.46141 -0.44960 -0.44854 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-0.66898 0.78400 -0.59550 -1.03349 1.41958 -0.58496 0.53599 0.50592 -0.08328 1.52750 -1.32117 -0.23352 -0.52508 1.76444 -1.80201 -0.60325 -0.84004 -0.90047 2.76808 0.51156 0.76952 -0.22306 -0.00661 -0.03375 0.01851 -0.00041 -0.05726 0.06384 -0.08166 -0.22000 0.13182 -0.03964 0.00341 0.00269 0.02153 -0.02921 -0.15933 -0.01607 -0.08664 -0.01706 0.00702 0.00215 0.08980 0.00073 -0.00119 0.00353 0.00036 -0.00168 0.00055 -0.04700 0.02511 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 O 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 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22403 0.97459 1.00957 1.09192 0.91944 1.79903 1.80121 1.78834 0.22710 0.22750 0.22800 0.88196 0.90330 0.74596 0.84122 0.92885 0.63374 0.74382 1.22403 0.97455 1.00968 1.09139 0.91894 1.78442 1.80070 1.80347 0.22831 0.22756 0.22676 0.69598 0.89670 0.93862 0.55344 0.91866 0.92650 1.13244 0.85924 0.97007 0.84586 1.26675 1.12056 1.01904 0.38765 0.25826 0.36530 1.15904 0.83123 0.81993 0.68801 0.95598 0.97690 1.21682 0.11309 0.12854 0.49492 1.15899 0.83122 0.82616 0.68681 0.99899 0.98874 1.19137 0.10696 0.12934 0.44879 1.15913 0.83107 0.83771 0.70178 1.00844 1.00975 1.12232 0.13255 0.10360 0.43265 1.15959 0.83047 0.87654 0.69597 1.01185 1.04001 0.93856 0.03973 0.10168 0.32063 1.15969 0.83038 0.88385 0.72049 0.91756 1.13211 0.90768 -0.07058 0.27960 0.29781 1.17418 0.81420 0.73071 0.67940 0.84638 0.85752 0.98879 0.03407 0.08032 0.24386 1.17435 0.81440 0.78121 0.15682 0.86884 0.87533 0.81786 0.00661 0.14200 0.17454 1.17414 0.81406 0.76718 0.22342 0.86466 0.92278 0.87288 -0.06862 0.12906 0.20564 1.17432 0.81388 0.75351 0.38024 0.90628 0.78843 0.92656 -0.14814 0.19653 -0.23414 1.17412 0.81406 0.75445 0.32099 0.81853 0.95748 0.90464 -0.00619 0.03056 0.22348 1.17436 0.81404 0.79102 0.16706 0.88439 0.90233 0.77984 0.18101 0.13269 0.17207 1.17433 0.81396 0.75150 0.52349 0.89595 0.79204 0.95465 0.05306 0.20022 0.21811 1.17435 0.81401 0.75357 0.53219 0.91334 0.78355 0.94111 0.11647 0.22755 0.15468 1.17432 0.81418 0.77495 0.42456 0.95930 0.81357 0.83082 0.15100 0.10835 0.20570 1.17433 0.81388 0.74469 0.63002 0.91487 0.85236 0.84049 0.03359 0.22212 -0.11734 1.17435 0.81403 0.75443 0.49927 0.91505 0.78311 0.93352 0.02773 0.19469 0.10027 1.17433 0.81392 0.74487 0.63963 0.80877 0.85160 0.94873 -0.02374 0.21795 -0.03168 0.51493 0.23877 0.51416 0.23818 0.49761 0.19275 0.49122 0.18661 0.48709 0.17537 0.51379 0.20937 0.51774 0.22191 0.51486 0.21771 0.51423 0.22130 -0.3894 -3.9244 -1.6389 4.2706 -123.4930 -145.1952 -124.1398 11.9956 -5.4958 -1.7710 7.4497 -14.2525 6.8029 11.9956 -5.4958 -1.7710 -545.0512 -0.4342 -39.7466 -18.3465 -8.9543 -33.6919 -63.2267 15.4965 -14.2529 6.8481 -12021.4126 -1091.4902 -770.8289 343.9593 -304.3837 217.3590 5.2557 -185.3400 11.1350 -2629.8569 -2315.9963 -298.6139 -18.1593 -33.5804 48.3001 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 0 301.0672999999998 AuxInfo=1/0/N:16,19,15,9,17,12,20,18,13,11,14,10,2,1,4,6,8,5,7,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.2,20.1/rA:29ClClO1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s4s5s7;s5s8;s9;s6s11;s3s7s13;s12;s12;s6s8;s1s15;s16;s2s18s19;s9;s9;s4;s5;s6;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293132 0.000000 9.519644 8.721760 0.000000 6.164902 6.890321 4.720174 0.000000 8.192995 8.433299 4.167485 2.363950 0.000000 11.009544 10.395673 3.114851 5.466664 3.536254 0.000000 7.649645 7.476868 2.366989 2.353463 2.424593 3.772704 0.000000 10.502927 10.369805 4.733603 4.854273 2.495401 2.279154 4.170312 0.000000 5.325473 6.171734 5.002499 1.477959 3.750324 6.463616 2.830743 6.193712 0.000000 7.274379 7.500568 3.581836 1.384028 1.406543 4.090043 1.335106 3.715906 2.501787 0.000000 9.377936 9.268630 3.689960 3.625628 1.391706 2.209935 2.791551 1.387859 4.884265 2.384079 0.000000 4.107141 4.645195 5.538714 2.514285 4.600815 7.158787 3.583209 6.965770 1.526618 3.405195 5.677083 0.000000 9.696652 9.258992 2.414236 4.105265 2.415661 1.398662 2.402925 2.320806 5.065198 2.721824 1.402047 5.792456 0.000000 8.936704 8.422324 1.268978 3.680713 2.898529 2.616657 1.422183 3.711140 4.248947 2.421006 2.523315 4.914212 1.462189 0.000000 2.778964 4.125597 6.952288 3.506160 5.676068 8.474628 4.961876 8.080351 2.554612 4.614815 6.858198 1.414551 7.113254 6.309227 0.000000 4.632810 4.101432 4.946308 3.232091 4.794300 6.761490 3.430039 6.890139 2.555899 3.619286 5.609617 1.419737 5.484758 4.513663 2.444251 0.000000 11.403151 10.972211 4.413565 5.778978 3.523801 1.386042 4.567432 1.360212 6.986068 4.491981 2.159174 7.719515 2.245450 3.689403 8.937421 7.456108 0.000000 1.813525 2.814432 7.724984 4.716740 6.698299 9.307319 5.933327 8.984479 3.852413 5.686984 7.800055 2.451216 7.998386 7.179660 1.410856 2.819617 9.791718 0.000000 4.126806 2.782314 5.984913 4.516727 5.970125 7.780959 4.728160 7.932133 3.852784 4.914183 6.729495 2.454588 6.593349 5.667904 2.822121 1.409018 8.462479 2.442215 0.000000 2.816349 1.810888 7.312082 5.130348 6.826741 9.001877 5.840013 8.920007 4.361143 5.813284 7.745868 2.834542 7.775035 6.910020 2.444995 2.444115 9.580528 1.409703 1.412521 0.000000 5.241378 6.647102 5.929389 2.100133 4.403823 7.306362 3.770476 6.871731 1.105196 3.305550 5.622462 2.174808 5.919321 5.170501 2.653929 3.454644 7.747105 4.057271 4.619803 4.860836 0.000000 6.093480 6.628392 4.267727 2.072916 3.933446 6.121031 2.387865 6.210646 1.102823 2.562406 4.844856 2.168072 4.743906 3.707308 3.350781 2.764153 6.823583 4.540640 4.126223 4.852178 1.794238 0.000000 6.011055 7.016911 5.610400 1.020714 2.536053 5.961515 3.260865 4.965521 2.152369 2.082806 3.916396 2.931381 4.675087 4.494425 3.583111 3.780380 6.055536 4.756048 4.906372 5.315028 2.442976 2.982676 0.000000 8.183873 8.705903 5.187446 2.599073 1.021532 4.304542 3.349766 2.757728 4.075315 2.144121 2.096125 4.922151 3.339362 3.918657 5.804449 5.303961 4.005015 6.841906 6.423254 7.114363 4.546141 4.468983 2.362032 0.000000 11.635841 10.821985 3.040964 6.239213 4.473716 1.020177 4.306068 3.263404 7.102318 4.855859 3.197078 7.747513 2.146848 2.968623 9.104808 7.230443 2.169775 9.889773 8.198189 9.487678 7.977028 6.642036 6.818548 5.290831 0.000000 2.877872 4.979373 7.598598 3.689352 5.954914 8.992790 5.477651 8.420078 2.774812 4.970286 7.234420 2.187185 7.614407 6.880592 1.095610 3.444802 9.370131 2.164973 3.917526 3.429675 2.425198 3.659356 3.598064 5.944275 9.678375 0.000000 5.727870 4.961602 3.880579 3.182855 4.334819 5.843915 2.632506 6.237121 2.747190 3.147313 4.937212 2.174877 4.606932 3.541808 3.433227 1.095273 6.655125 3.914814 2.179348 3.439753 3.794205 2.612376 3.916347 5.018784 6.238245 4.347785 0.000000 12.419868 11.921175 5.296840 6.839942 4.546192 2.181992 5.643135 2.168215 8.067715 5.570375 3.214346 8.788937 3.287070 4.698550 9.993286 8.496850 1.086647 10.821864 9.458685 10.580958 8.815931 7.907014 7.068512 4.922395 2.616526 10.424289 7.688383 0.000000 4.984337 2.889717 5.951365 5.286445 6.438250 7.792351 5.089619 8.158483 4.735328 5.449022 7.008873 3.450044 6.724290 5.797231 3.915947 2.181066 8.543471 3.428383 1.093930 2.168122 5.588364 4.861303 5.730213 6.977122 8.104479 5.011238 2.523144 9.489598 0.000000 0.6771823 0.1045236 0.0993638 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= 216 216 216 216 216 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54401 LenC2= 8745 LenP2D= 27894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1730.20214252139 -1729.31014728062 0.891995240768 -1730.28260360602 -0.972456325401 -1730.49575088110 -0.213147275079 -1730.52250725500 -0.026756373898 -1730.56014232501 -0.037635070008 -1730.56400587306 -0.003863548052 -1730.56422206595 -0.000216192896 -1730.56427347009 -0.000051404135 -1730.56427966340 -0.000006193308 -1730.56437176623 -0.000092102830 -1730.56435368242 0.000018083808 -1730.56437332224 -0.000019639821 -1730.56437406182 -0.000000739576 -1730.56437419223 -0.000000130414 -1730.56437420502 -0.000000012787 -1730.56437420565 -0.000000000629 -1730.56437420564 0.000000000005 -1730.56437420572 -0.000000000075 -1730.56437421 19 1.725967924399e+03 -7.318494749431e+03 2.240661505054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53211388e-01 -1.54397601e+00 -6.44782889e-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 17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021608739 -0.009916598 0.031063689 0.037531361 -0.011593291 -0.002328526 -0.028997540 0.058073164 0.007029307 -0.007336494 -0.014724947 -0.001786920 0.029415781 -0.000407391 -0.001166813 -0.024736426 -0.000083914 0.000947804 0.019274790 0.005133103 -0.000274570 0.015970989 -0.033306421 -0.004027169 0.012798342 0.022463824 0.003049556 0.018671315 -0.008809183 -0.001517888 -0.007829921 -0.015045301 -0.001225590 -0.024905930 0.005796884 0.002336623 0.000036654 0.017360690 0.001753385 0.012436048 -0.031201896 -0.003640716 0.001039093 -0.001847800 0.006666633 0.006082534 -0.001546137 -0.013365143 -0.039061653 0.004080888 0.001902631 -0.011913123 0.004516068 -0.009422291 -0.002888355 0.001830472 -0.011954086 -0.014702236 0.005081167 -0.003938955 -0.003445451 0.004025185 0.004860747 -0.003992809 0.004349572 -0.003151076 0.002745537 -0.002245865 -0.000292406 -0.003094395 -0.006622903 -0.000573325 -0.002545301 0.007244003 0.000844821 -0.000503692 0.000304177 0.004940631 -0.003790807 0.002189019 -0.003847524 -0.003228184 -0.003899855 -0.000278767 0.005361133 -0.001196714 -0.002604060 0.058073164 0.014058311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1730.59124439588 -1730.59131957550 -0.000075179629 -1730.59131961509 -0.000000039588 -1730.59131993070 -0.000000315611 -1730.59132004572 -0.000000115014 -1730.59132005128 -0.000000005562 -1730.59132005154 -0.000000000264 -1730.59132005158 -0.000000000035 -1730.59132005161 -0.000000000031 -1730.59132005 9 1.724337327978e+03 -7.325461832701e+03 2.245450891773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715785 -100.714177 -18.730696 -14.082799 -14.078452 -14.053458 -14.021509 -13.996822 -10.043157 -10.005643 -9.992219 -9.988499 -9.986005 -9.984704 -9.958297 -9.957509 -9.939191 -9.936717 -9.933647 -9.923353 -9.194714 -9.193100 -7.020801 -7.019205 -7.006689 -7.006097 -7.005089 -7.004445 -0.978062 -0.949157 -0.930940 -0.876512 -0.839358 -0.834596 -0.820686 -0.785130 -0.776468 -0.726417 -0.703451 -0.687007 -0.650056 -0.617398 -0.608513 -0.589345 -0.575546 -0.563018 -0.548560 -0.534729 -0.506084 -0.476703 -0.462561 -0.453403 -0.447704 -0.440482 -0.435682 -0.427701 -0.415492 -0.407534 -0.400693 -0.385298 -0.376502 -0.368194 -0.351043 -0.350260 -0.346875 -0.332975 -0.305341 -0.301488 -0.296952 -0.287625 -0.268907 -0.263117 -0.256675 -0.243452 -0.235437 -0.227765 -0.219863 -0.208982 -0.199693 -0.073750 -0.063922 -0.062286 -0.050096 -0.038072 -0.016890 0.009935 0.014436 0.043306 0.052712 0.065747 0.085288 0.085624 0.092759 0.101689 0.104866 0.126466 0.134026 0.135513 0.145447 0.150537 0.156434 0.174108 0.181129 0.190796 0.193988 0.205659 0.212634 0.220215 0.230682 0.237215 0.249294 0.254072 0.261740 0.265674 0.271821 0.278418 0.291889 0.293537 0.306270 0.314501 0.319520 0.324551 0.334939 0.341290 0.341654 0.348151 0.357648 0.361224 0.365817 0.371413 0.377277 0.377722 0.387375 0.391306 0.396506 0.410024 0.413325 0.420740 0.438803 0.440399 0.447318 0.459301 0.469740 0.484250 0.497408 0.501697 0.509308 0.516241 0.524072 0.533646 0.556574 0.562871 0.585513 0.596876 0.606319 0.611925 0.629250 0.633800 0.648880 0.656864 0.670268 0.689761 0.695999 0.710543 0.711558 0.719200 0.730121 0.749979 0.757517 0.777679 0.784619 0.789200 0.799550 0.808380 0.814597 0.828613 0.845926 0.873182 0.879019 0.893148 0.909967 0.914422 0.933353 0.963175 0.986870 0.997381 1.015229 1.033792 1.046284 1.072568 1.076495 1.105006 1.120041 1.133296 1.156608 1.168896 1.255214 1.280904 1.308086 1.369338 1.388017 1.431454 1.443665 1.474667 1.533713 1.722815 5.846623 5.849630 5.883483 5.889265 5.912249 5.948243 8.733266 8.896582 22.251625 22.330075 22.394324 22.470699 22.500466 22.546348 22.551850 22.598336 22.635114 22.651997 22.670987 22.763679 31.431047 31.441292 31.493788 31.527808 31.535382 41.575187 217.627819 217.809351 137.016869 137.016873 29.117614 22.044659 22.044615 22.045898 22.047350 22.045288 15.959464 15.957381 15.953472 15.955851 15.955895 15.955902 15.952702 15.957603 15.955400 15.954027 15.954661 15.954267 21.398230 21.398234 20.478789 20.478761 20.497741 20.498068 20.497735 20.498133 1.808765 1.909453 2.492220 1.958533 1.957026 2.105837 2.123533 2.760118 2.060675 1.849719 1.908309 1.998269 1.885031 1.763348 1.722756 1.745345 1.506381 1.551896 1.626189 1.678328 1.740542 1.440781 1.575566 1.516587 1.657041 1.248539 1.600695 1.531555 1.560497 1.551752 1.619973 1.493540 1.187906 1.252812 1.685653 2.367177 1.601769 1.505497 1.981613 1.595898 1.646305 2.260276 2.529066 1.684661 1.938819 1.544931 1.911291 1.883232 1.912598 1.788915 2.349967 1.973966 1.555767 1.584075 2.607297 2.008444 2.046366 2.928199 1.355158 1.353779 1.484217 1.891063 1.709387 2.273616 1.338882 1.648403 1.449127 1.494944 1.353361 1.605108 1.649545 1.506739 1.523810 1.324208 1.732677 1.362250 1.673603 2.288242 1.362070 1.525874 1.307940 1.527479 1.253855 1.489226 1.667154 1.503516 1.444845 1.775348 2.565107 1.488982 1.771790 1.453456 1.851715 1.669993 1.571116 1.709894 2.018863 2.125531 1.712554 1.813064 1.773667 1.854382 1.873290 2.321917 2.352380 1.864642 2.096410 2.441177 2.835300 1.783706 1.833518 2.690882 2.494261 2.373576 1.884677 2.052927 1.783115 2.470439 2.524491 2.531833 2.405802 3.227432 3.329108 2.176566 2.699230 2.374250 2.825929 2.467885 2.339224 2.764653 2.460215 2.537131 2.897151 2.388118 2.464853 2.664576 3.095954 2.448915 2.719943 2.761830 2.648188 2.592061 2.633792 2.610375 2.690577 2.743464 2.820103 2.606595 2.922815 2.726749 2.759772 2.741850 2.705071 2.820403 2.780829 2.958314 2.793446 2.956746 2.925221 2.909970 2.781811 3.106375 2.919481 2.805449 2.761461 2.797480 2.690568 3.686791 2.917024 3.184155 3.062642 3.706168 3.733281 3.671637 3.298794 4.034109 3.798462 5.193522 16.525625 16.519668 16.515455 16.576605 16.578669 16.512929 34.828929 34.908598 57.407850 57.403858 57.404064 57.397090 57.409877 57.400169 57.407551 57.401102 57.386125 57.392540 57.396552 57.383685 80.072017 80.073970 80.073064 80.068766 80.071669 105.842887 561.844330 562.042615 1.724337327978D+03 PT8178.900S 2017-07-16T07:30:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.030408 0.036464 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0.03430 -0.41532 -0.24882 0.74556 3.16584 -1.23606 0.60582 0.80904 0.13254 1.00006 2.32492 -0.02150 -0.56255 -0.07388 0.03193 -0.00239 -0.00233 -0.04662 -0.07016 -0.08287 -0.22825 0.15542 -0.05877 0.00008 -0.02238 0.01252 0.00965 -0.03137 -0.15132 -0.06841 -0.02165 -0.00118 0.01980 0.09767 0.00277 -0.00236 -0.01092 -0.00029 0.01717 -0.00159 -0.04826 0.02998 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 O 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 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97479 1.00999 1.09211 0.92267 1.78625 1.80034 1.80075 0.22856 0.22788 0.22734 0.71374 0.88857 0.89958 0.64329 0.93043 0.90338 0.74384 1.22401 0.97478 1.01002 1.09243 0.92107 1.79192 1.80219 1.79322 0.22803 0.22770 0.22797 0.78679 0.91253 0.80344 0.74202 0.96205 0.76286 1.13253 0.85916 0.97422 0.86474 1.25337 1.06691 1.04873 0.43018 0.27712 0.34289 1.15910 0.83121 0.81782 0.71791 0.99114 0.99118 1.13854 0.17616 0.16299 0.37650 1.15906 0.83123 0.82289 0.71600 1.01162 1.02516 1.10814 0.16284 0.20703 0.34392 1.15918 0.83108 0.83585 0.72243 1.01176 1.02178 1.08006 0.19117 0.17029 0.34102 1.15962 0.83047 0.87210 0.72478 1.04140 1.00473 0.92225 0.22610 0.13205 0.17177 1.15981 0.83029 0.88912 0.75857 0.88810 1.08143 0.93846 0.02309 0.29325 0.22851 1.17427 0.81419 0.72757 0.73222 0.84981 0.87308 0.93216 0.08660 0.16593 0.20087 1.17440 0.81445 0.78148 0.16694 0.83887 0.85699 0.84126 0.04147 0.14699 0.10719 1.17425 0.81414 0.76411 0.28531 0.84319 0.89884 0.86229 -0.03740 0.13878 0.16073 1.17441 0.81400 0.75897 0.37213 0.88900 0.78176 0.90910 -0.16437 0.17554 -0.22600 1.17423 0.81412 0.75323 0.34792 0.82912 0.93045 0.87125 0.02384 0.02949 0.14772 1.17448 0.81409 0.78741 0.23169 0.84648 0.86260 0.80113 0.21963 0.11540 0.14168 1.17437 0.81401 0.75090 0.54285 0.89479 0.79227 0.93377 0.05836 0.23171 0.21893 1.17439 0.81401 0.75484 0.57077 0.93777 0.76916 0.90612 0.17813 0.22164 0.03608 1.17439 0.81423 0.77642 0.43351 0.93204 0.80189 0.83399 0.14865 0.11978 0.18125 1.17445 0.81393 0.74193 0.66941 0.79787 0.83539 0.91305 0.02268 0.21507 -0.12372 1.17439 0.81406 0.75498 0.52038 0.88129 0.77819 0.95393 -0.05465 0.20501 0.17774 1.17446 0.81395 0.74268 0.67745 0.84595 0.84923 0.85034 0.03139 0.22029 -0.10307 0.51416 0.25349 0.50288 0.21962 0.49697 0.21035 0.48720 0.18970 0.48248 0.17676 0.51127 0.23025 0.50731 0.19350 0.51015 0.21991 0.51011 0.22808 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H -0.017532 -0.006881 -0.249859 -0.362535 -0.387883 -0.364630 -0.085270 -0.090647 -0.556676 0.229953 0.095763 0.515454 0.078629 0.005408 -0.411964 -0.362909 -0.216151 -0.060068 -0.205332 -0.102660 0.232353 0.277493 0.292674 0.323097 0.340757 0.258477 0.299187 0.269933 0.261817 0.00000 -1.31127714e+00 -1.39119561e+00 1.02129827e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3329 -3.5361 2.5959 5.5092 -131.2687 -141.1793 -119.0299 5.7798 12.6038 0.4376 -0.7761 -10.6866 11.4627 5.7798 12.6038 0.4376 -547.3905 -5.5292 122.5892 -49.9575 17.3234 -11.5047 -96.1988 -4.7431 63.5592 -16.4812 -11133.9663 -914.5816 -1281.2447 -92.4669 745.7886 -89.8819 113.1870 209.9123 70.4804 -2216.6663 -2019.4661 -362.1748 79.2335 27.9135 -1.9960 0 -1730.5913201 8.894E-9 3.765E-5 -0.5769974,-7.9452626,8.52226,4.2971698,9.3706446,0.325371 C01 [X(C12H9Cl2N5O1)] -1.3112771 -1.3911956 1.0212983 @ 0.000012856 -0.000009994 0.000008555 0.000003517 0.000003799 -0.000013442 0.000010431 -0.000003149 0.000020821 0.000050417 -0.000058855 0.000069399 -0.000089242 0.000014376 0.000043156 0.000015927 -0.000022692 -0.000037191 0.000057248 -0.000061239 0.000084975 0.000003892 0.000004573 -0.000042046 0.000067208 0.000030669 -0.000056378 -0.000089060 0.000094153 -0.000114120 0.000060905 -0.000039478 0.000018888 -0.000077401 0.000025164 -0.000029345 -0.000015052 0.000049966 0.000031178 -0.000062092 -0.000032406 -0.000057210 0.000011259 -0.000016758 0.000031641 0.000041091 0.000027126 -0.000054594 -0.000010749 0.000015922 0.000050197 -0.000014297 0.000012440 -0.000027139 0.000026153 -0.000010152 0.000017665 -0.000016811 0.000006586 0.000013844 0.000004948 0.000020059 0.000012428 -0.000007195 -0.000010990 0.000045854 0.000005291 -0.000019993 -0.000015661 0.000032391 -0.000003366 -0.000027391 -0.000005166 -0.000005028 0.000004800 0.000005475 0.000002534 -0.000010338 -0.000014133 -0.000025208 0.000026980 -0.000000392 0.000002560 0.000001213 -0.000007419 0.000009381 0.000003261 301.0672999999998 AuxInfo=1/0/N:16,19,15,9,17,12,20,18,13,11,14,10,2,1,4,6,8,5,7,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.2,20.1/rA:29ClClO1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s4s5s7;s5s8;s9;s6s11;s3s7s13;s12;s12;s6s8;s1s15;s16;s2s18s19;s9;s9;s4;s5;s6;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000131614 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H9Cl2N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.0672999999998 0 1 AuxInfo=1/0/N:16,19,15,9,17,12,20,18,13,11,14,10,2,1,4,6,8,5,7,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.2,20.1/rA:29ClClO1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s4s5s7;s5s8;s9;s6s11;s3s7s13;s12;s12;s6s8;s1s15;s16;s2s18s19;s9;s9;s4;s5;s6;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24145.inp" -scrdir="/scratch/" chk=000131614-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 000131614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000056 0.121635 0.031373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.059177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.0822228381 234 540 234 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.0672999999998 AuxInfo=1/0/N:16,19,15,9,17,12,20,18,13,11,14,10,2,1,4,6,8,5,7,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.2,20.1/rA:29ClClO1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s4s5s7;s5s8;s9;s6s11;s3s7s13;s12;s12;s6s8;s1s15;s16;s2s18s19;s9;s9;s4;s5;s6;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293132 0.000000 9.519645 8.721761 0.000000 6.164902 6.890321 4.720174 0.000000 8.192996 8.433300 4.167485 2.363951 0.000000 11.009545 10.395673 3.114851 5.466665 3.536255 0.000000 7.649646 7.476867 2.366989 2.353464 2.424594 3.772705 0.000000 10.502927 10.369805 4.733604 4.854273 2.495401 2.279154 4.170313 0.000000 5.325474 6.171734 5.002500 1.477959 3.750325 6.463617 2.830743 6.193712 0.000000 7.274380 7.500568 3.581836 1.384028 1.406543 4.090044 1.335106 3.715906 2.501787 0.000000 9.377936 9.268630 3.689960 3.625628 1.391705 2.209936 2.791552 1.387859 4.884265 2.384079 0.000000 4.107141 4.645195 5.538714 2.514286 4.600816 7.158788 3.583210 6.965770 1.526618 3.405196 5.677083 0.000000 9.696652 9.258992 2.414236 4.105265 2.415661 1.398663 2.402925 2.320806 5.065198 2.721823 1.402047 5.792456 0.000000 8.936705 8.422323 1.268978 3.680713 2.898529 2.616658 1.422183 3.711140 4.248947 2.421005 2.523315 4.914212 1.462189 0.000000 2.778965 4.125598 6.952288 3.506160 5.676067 8.474628 4.961876 8.080351 2.554612 4.614815 6.858198 1.414550 7.113253 6.309226 0.000000 4.632811 4.101432 4.946308 3.232091 4.794301 6.761491 3.430039 6.890139 2.555900 3.619286 5.609617 1.419737 5.484758 4.513663 2.444250 0.000000 11.403151 10.972211 4.413565 5.778978 3.523800 1.386043 4.567432 1.360211 6.986068 4.491981 2.159174 7.719515 2.245450 3.689404 8.937421 7.456108 0.000000 1.813525 2.814433 7.724984 4.716740 6.698300 9.307319 5.933327 8.984479 3.852413 5.686984 7.800055 2.451216 7.998386 7.179660 1.410856 2.819618 9.791718 0.000000 4.126806 2.782314 5.984913 4.516727 5.970125 7.780959 4.728160 7.932133 3.852784 4.914183 6.729495 2.454588 6.593349 5.667903 2.822120 1.409017 8.462479 2.442214 0.000000 2.816350 1.810888 7.312082 5.130349 6.826741 9.001878 5.840013 8.920007 4.361143 5.813285 7.745868 2.834542 7.775035 6.910020 2.444995 2.444116 9.580529 1.409703 1.412521 0.000000 5.241378 6.647102 5.929389 2.100133 4.403823 7.306363 3.770477 6.871732 1.105196 3.305550 5.622462 2.174808 5.919321 5.170502 2.653928 3.454644 7.747105 4.057270 4.619802 4.860836 0.000000 6.093480 6.628392 4.267727 2.072916 3.933446 6.121031 2.387864 6.210646 1.102823 2.562405 4.844856 2.168072 4.743905 3.707308 3.350781 2.764153 6.823582 4.540640 4.126223 4.852178 1.794239 0.000000 6.011055 7.016911 5.610400 1.020714 2.536054 5.961516 3.260865 4.965521 2.152369 2.082807 3.916396 2.931381 4.675087 4.494425 3.583110 3.780380 6.055536 4.756048 4.906371 5.315028 2.442975 2.982676 0.000000 8.183873 8.705903 5.187446 2.599073 1.021532 4.304543 3.349766 2.757729 4.075315 2.144121 2.096125 4.922151 3.339362 3.918657 5.804448 5.303962 4.005015 6.841906 6.423254 7.114364 4.546141 4.468982 2.362033 0.000000 11.635842 10.821985 3.040964 6.239213 4.473716 1.020176 4.306069 3.263404 7.102318 4.855860 3.197078 7.747513 2.146848 2.968624 9.104808 7.230443 2.169775 9.889773 8.198189 9.487678 7.977028 6.642036 6.818549 5.290831 0.000000 2.877873 4.979374 7.598599 3.689352 5.954915 8.992791 5.477651 8.420078 2.774812 4.970287 7.234420 2.187185 7.614407 6.880592 1.095611 3.444803 9.370131 2.164973 3.917526 3.429676 2.425198 3.659356 3.598064 5.944275 9.678375 0.000000 5.727870 4.961602 3.880579 3.182855 4.334819 5.843916 2.632505 6.237121 2.747190 3.147313 4.937212 2.174876 4.606932 3.541808 3.433226 1.095273 6.655125 3.914814 2.179348 3.439753 3.794204 2.612376 3.916346 5.018785 6.238246 4.347785 0.000000 12.419868 11.921175 5.296840 6.839942 4.546192 2.181992 5.643135 2.168215 8.067715 5.570374 3.214346 8.788937 3.287070 4.698550 9.993285 8.496850 1.086646 10.821864 9.458685 10.580958 8.815931 7.907013 7.068512 4.922394 2.616526 10.424289 7.688383 0.000000 4.984338 2.889717 5.951365 5.286445 6.438250 7.792352 5.089619 8.158483 4.735328 5.449022 7.008873 3.450043 6.724290 5.797231 3.915947 2.181066 8.543471 3.428384 1.093931 2.168122 5.588364 4.861303 5.730212 6.977122 8.104480 5.011239 2.523144 9.489598 0.000000 C12H9Cl2N5O 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 0 301.0672999999998 AuxInfo=1/0/N:16,19,15,9,17,12,20,18,13,11,14,10,2,1,4,6,8,5,7,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,19.2,20.1/rA:29ClClO1NNNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s4s5s7;s5s8;s9;s6s11;s3s7s13;s12;s12;s6s8;s1s15;s16;s2s18s19;s9;s9;s4;s5;s6;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6771821 0.1045236 0.0993638 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= 10731 NPrTT= 54401 LenC2= 8745 LenP2D= 27894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1730.24979830488 -1729.30084919941 0.948949105473 -1730.14021918855 -0.839369989138 -1730.54167400442 -0.401454815876 -1730.56287518689 -0.021201182465 -1730.58625199620 -0.023376809308 -1730.58982681728 -0.003574821084 -1730.59106547924 -0.001238661961 -1730.59118109509 -0.000115615849 -1730.59121660520 -0.000035510108 -1730.59122415877 -0.000007553574 -1730.59127536065 -0.000051201878 -1730.59127513871 0.000000221943 -1730.59127559357 -0.000000454865 -1730.59127582468 -0.000000231103 -1730.59127589815 -0.000000073469 -1730.59127590174 -0.000000003590 -1730.59127590185 -0.000000000115 -1730.59127590185 -0.000000000001 -1730.59127590187 -0.000000000022 -1730.59127590 20 1.724337740928e+03 -7.325462939977e+03 2.245451700309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 939524096 MDV= 561336773 LenX= 561336773 LenY= 561281576 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499024. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.36D-14 1.11D-09 XBig12= 4.50D+02 8.44D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.36D-14 1.11D-09 XBig12= 1.46D+02 1.58D+00. 87 vectors produced by pass 2 Test12= 1.36D-14 1.11D-09 XBig12= 8.87D-01 1.37D-01. 87 vectors produced by pass 3 Test12= 1.36D-14 1.11D-09 XBig12= 1.49D-03 4.40D-03. 82 vectors produced by pass 4 Test12= 1.36D-14 1.11D-09 XBig12= 5.26D-07 8.57D-05. 21 vectors produced by pass 5 Test12= 1.36D-14 1.11D-09 XBig12= 4.53D-11 5.37D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.11D-09 XBig12= 5.92D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.719 -21.217 172.005 2.220 10.767 121.306 428.934 -54.812 388.461 -6.906 65.742 249.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2115.300S 2017-07-16T07:39:03.000+02:00 -100.71579 -100.71417 -18.73068 -14.08279 -14.07845 -14.05344 -14.02150 -13.99679 -10.04313 -10.00563 -9.99221 -9.98849 -9.98600 -9.98470 -9.95829 -9.95751 -9.93918 -9.93671 -9.93364 -9.92334 -9.19472 -9.19309 -7.02080 -7.01920 -7.00669 -7.00610 -7.00509 -7.00444 -0.97806 -0.94915 -0.93093 -0.87650 -0.83935 -0.83459 -0.82068 -0.78513 -0.77646 -0.72641 -0.70345 -0.68701 -0.65005 -0.61739 -0.60851 -0.58934 -0.57554 -0.56301 -0.54856 -0.53472 -0.50607 -0.47670 -0.46255 -0.45340 -0.44770 -0.44047 -0.43568 -0.42770 -0.41549 -0.40753 -0.40069 -0.38529 -0.37650 -0.36819 -0.35104 -0.35025 -0.34687 -0.33297 -0.30534 -0.30148 -0.29695 -0.28762 -0.26891 -0.26311 -0.25667 -0.24345 -0.23542 -0.22776 -0.21985 -0.20898 -0.19968 -0.07374 -0.06392 -0.06228 -0.05009 -0.03806 -0.01688 0.00994 0.01444 0.04331 0.05272 0.06575 0.08530 0.08563 0.09276 0.10170 0.10489 0.12648 0.13405 0.13552 0.14547 0.15055 0.15645 0.17414 0.18115 0.19082 0.19403 0.20568 0.21264 0.22027 0.23087 0.23725 0.24935 0.25415 0.26180 0.26577 0.27190 0.27848 0.29191 0.29355 0.30630 0.31451 0.31952 0.32458 0.33497 0.34131 0.34167 0.34817 0.35769 0.36124 0.36583 0.37144 0.37736 0.37775 0.38743 0.39132 0.39654 0.41005 0.41335 0.42077 0.43885 0.44042 0.44734 0.45931 0.46973 0.48424 0.49740 0.50173 0.50931 0.51627 0.52409 0.53366 0.55659 0.56289 0.58552 0.59688 0.60633 0.61193 0.62928 0.63384 0.64890 0.65689 0.67027 0.68980 0.69602 0.71056 0.71157 0.71920 0.73012 0.75000 0.75751 0.77769 0.78464 0.78920 0.79958 0.80840 0.81461 0.82863 0.84595 0.87325 0.87903 0.89317 0.90998 0.91444 0.93337 0.96318 0.98687 0.99740 1.01524 1.03380 1.04629 1.07256 1.07654 1.10501 1.12005 1.13330 1.15664 1.16885 1.25525 1.28092 1.30811 1.36943 1.38803 1.43152 1.44368 1.47471 1.53381 1.72283 5.84665 5.84967 5.88353 5.88928 5.91226 5.94828 8.73329 8.89660 22.25163 22.33009 22.39434 22.47071 22.50047 22.54636 22.55186 22.59834 22.63512 22.65200 22.67099 22.76369 31.43106 31.44130 31.49380 31.52782 31.53541 41.57520 217.62782 217.80936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H -0.017500 -0.006892 -0.249903 -0.362657 -0.388188 -0.364682 -0.085547 -0.090709 -0.556637 0.230498 0.095941 0.515401 0.078456 0.005699 -0.411961 -0.362908 -0.216088 -0.060161 -0.205286 -0.102632 0.232358 0.277458 0.292662 0.323110 0.340749 0.258479 0.299207 0.269930 0.261802 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 Cl Cl O N N N N N C C C C C C C C C C C C -0.017500 -0.006892 -0.249903 -0.069995 -0.065078 -0.023933 -0.085547 -0.090709 -0.046821 0.230498 0.095941 0.515401 0.078456 0.005699 -0.153482 -0.063701 0.053842 -0.060161 0.056516 -0.102632 0.00000 -1.34707448e+00 -1.40303040e+00 -9.56089903e-01 2.73718645e+02 -2.12165333e+01 1.72004793e+02 2.21964532e+00 1.07667662e+01 1.21305735e+02 -8.0608 -3.5012 -0.9083 -0.0017 -0.0016 -0.0015 12.1720 26.3643 28.7710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1686 26.3607 28.7389 74.6413 110.5399 125.2475 147.1198 167.9042 181.7339 202.4380 223.7940 249.6761 282.9008 302.4000 321.9961 361.7725 384.1530 404.2332 435.1373 438.2445 468.6810 487.2396 512.4733 556.4026 579.7335 611.7181 614.2799 644.8202 665.9921 672.8092 687.8011 697.4059 698.6586 720.7422 765.0786 795.6779 804.8071 837.1979 850.5501 887.5810 921.9020 927.7503 973.6624 988.1072 1003.4303 1061.6753 1084.3530 1118.1361 1124.6052 1146.3274 1157.1823 1209.7682 1235.7534 1243.6139 1254.7885 1265.7346 1328.6116 1334.7677 1358.4619 1371.2443 1384.2605 1390.0204 1409.3110 1448.7095 1461.4118 1501.8069 1518.5686 1536.9387 1570.0780 1594.9291 1606.3479 1618.4286 3017.0271 3086.7997 3143.5977 3147.8980 3171.4239 3252.1658 3546.3993 3558.0686 3586.4369 8.9853 10.3385 8.6054 7.3643 6.2419 9.0819 7.2870 6.2846 19.6262 8.5144 4.3529 4.9019 6.6168 6.3091 2.9930 3.8313 1.8116 5.6607 5.2711 3.6233 4.4121 5.9144 6.8262 1.2214 5.9012 4.0738 7.4715 6.2150 5.2445 6.1968 6.6680 5.4619 1.3217 3.5772 6.8153 5.8170 1.5483 2.1689 1.9939 1.5958 6.4697 4.6771 2.2531 1.4594 5.2622 3.2357 1.8980 2.2447 3.5849 1.5655 2.5051 2.3651 1.7232 1.8508 1.6583 1.8250 2.9650 3.6072 1.3936 7.4725 3.0554 2.4400 2.8034 1.3044 2.0278 2.2539 3.7356 3.8759 7.5215 6.4764 7.2663 9.8729 1.0619 1.1015 1.0922 1.0909 1.0962 1.0993 1.0785 1.0774 1.0825 0.0008 0.0042 0.0042 0.0242 0.0449 0.0839 0.0929 0.1044 0.3819 0.2056 0.1284 0.1800 0.3120 0.3399 0.1828 0.2954 0.1575 0.5450 0.5880 0.4100 0.5710 0.8273 1.0563 0.2228 1.1685 0.8982 1.6611 1.5225 1.3705 1.6527 1.8585 1.5652 0.3801 1.0948 2.3504 2.1698 0.5909 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