Gaussian 09 GINC-KIMIK2074 CBGUSER 000264765 EM64L-G09RevD.01 5-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 247.61889999999988 0 1 AuxInfo=1/0/N:16,14,15,6,10,11,7,8,18,9,13,17,12,1,4,2,5,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2NN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s9;s9;s2s3;s4s12;s10;s11;s14s15;s1s5s13;s3s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s14;s15;s16;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17452.inp" -scrdir="/scratch/" chk=000264765.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 000264765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 18 17 8 12 25 12 18 13 31 32 17 18 7 8 19 20 9 21 22 23 24 10 11 14 26 15 27 13 17 16 28 16 29 30 33 1.7232 1.4864 1.3649 1.0214 1.3916 1.3547 1.4421 1.0215 1.0215 1.3583 1.3696 1.5357 1.5309 1.1106 1.1094 1.5053 1.1098 1.1092 1.1166 1.117 1.4032 1.4033 1.3975 1.0878 1.3973 1.088 1.4456 1.3989 1.3984 1.0889 1.3985 1.0889 1.0878 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 13 13 31 17 7 7 7 8 8 19 6 6 6 9 9 21 2 2 2 6 6 23 7 7 10 9 9 14 9 9 15 2 2 3 4 4 12 10 10 16 11 11 16 14 14 15 1 1 5 3 3 5 2 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 12 25 25 18 31 32 32 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 10 11 11 14 26 26 15 27 27 3 13 13 12 17 17 16 28 28 16 29 29 15 30 30 5 13 13 5 33 33 122.1816 118.6864 119.1282 117.7494 110.0339 110.0562 107.0693 115.8872 112.6156 109.4442 109.9537 108.7444 110.9111 104.8668 110.5872 110.0199 110.3576 110.4496 110.5126 104.7715 110.664 108.8925 109.473 110.6105 111.2709 105.7909 120.233 120.1927 119.5731 120.0922 120.1057 119.802 120.0965 120.0686 119.8348 118.6654 121.2834 120.0508 118.4762 125.4086 116.1151 120.2352 119.8304 119.9344 120.2317 119.8355 119.9328 119.7712 120.1168 120.1119 117.4534 118.1917 124.3549 125.8424 117.3367 116.8209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 25 25 25 8 8 25 25 18 18 12 12 31 31 32 32 18 18 17 17 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 21 21 22 22 7 7 11 11 7 7 10 10 9 9 26 26 9 9 27 27 2 2 3 3 4 4 12 12 10 10 28 28 11 11 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 12 12 12 12 12 12 18 18 13 13 13 13 17 17 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 6 23 24 6 23 24 3 13 3 13 2 13 5 33 12 17 12 17 1 13 3 33 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 10 11 10 11 10 11 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 4 17 4 17 1 5 1 5 15 30 15 30 14 30 14 30 171.3313 -66.8852 48.3339 -7.9521 113.8313 -130.9495 0.568 -179.646 179.8484 -0.3655 179.7405 -0.0483 -0.048 179.9928 -120.2639 59.8526 121.9788 -57.9047 179.9592 0.0081 0.0693 -179.9713 179.1305 -58.5878 56.54 -59.7896 62.4921 177.6199 54.8957 177.1774 -67.6948 -73.9476 165.2845 48.0007 164.5738 43.8059 -73.4779 49.7578 -71.0101 171.7061 -91.1492 88.4526 146.821 -33.5771 31.3507 -149.0474 179.7419 -0.3705 0.1376 -179.9748 -179.7389 0.3455 -0.1344 179.95 -0.0705 179.8857 -179.9585 -0.0022 0.0641 -179.8911 179.9799 0.0247 0.4361 -179.6696 -179.7807 0.1135 -0.1595 179.7912 179.9545 -0.0947 -0.0007 179.941 -179.9569 -0.0152 0.0039 -179.9378 179.959 0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8482 LenP2D= 27146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00216 0.00309 0.00344 0.00450 0.00990 0.01521 0.01615 0.01738 0.01941 0.02071 0.02078 0.02097 0.02104 0.02106 0.02113 0.02116 0.02119 0.02134 0.02178 0.02509 0.02651 0.03471 0.03750 0.04201 0.04662 0.04710 0.05275 0.05362 0.05710 0.08582 0.09188 0.09886 0.12106 0.12781 0.12799 0.14038 0.14903 0.15858 0.15938 0.15994 0.16000 0.16004 0.16014 0.16038 0.16472 0.20725 0.21688 0.22001 0.22012 0.22536 0.22751 0.23374 0.23575 0.24694 0.24873 0.25446 0.25848 0.27465 0.28593 0.29017 0.30907 0.32122 0.32343 0.32474 0.32583 0.32663 0.32844 0.33118 0.33643 0.34790 0.34936 0.34980 0.35056 0.35076 0.35585 0.37909 0.38944 0.39532 0.41638 0.41724 0.43631 0.44314 0.45156 0.45202 0.45805 0.45851 0.46248 0.49076 0.51058 0.52357 0.53550 0.60564 RFO step: Lambda=-8.84106227D-09. 1 2 0.00076382 0.00000033 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.48815 2.78785 2.61623 1.93313 2.58325 2.57191 2.64873 1.93031 1.93069 2.53884 2.57273 2.93572 2.92417 2.09425 2.09714 2.87555 2.09096 2.09072 2.09348 2.08349 2.68153 2.68258 2.67129 2.07412 2.67029 2.07419 2.73973 2.66064 2.67229 2.07141 2.67298 2.07135 2.07081 2.06474 2.15799 2.05042 2.03296 2.04831 2.06087 2.03027 2.02050 2.02356 1.98248 1.90828 1.90976 1.88484 1.92135 1.85246 1.95370 1.89323 1.90163 1.93077 1.92253 1.85920 1.98112 1.89599 1.86002 1.91039 1.92402 1.88969 2.11100 2.10691 2.06474 2.11131 2.08252 2.08931 2.11167 2.08231 2.08916 2.08962 2.07292 2.12055 2.10607 2.18363 1.99252 2.09669 2.09287 2.09361 2.09638 2.09279 2.09400 2.08558 2.09874 2.09885 2.05051 2.04824 2.18443 2.19308 2.04649 2.04352 1.85115 -2.30261 -0.27005 -0.97248 1.15695 -3.09368 0.00026 3.12712 2.82680 -0.32952 -3.10507 0.05167 0.02652 -3.12983 -0.72791 2.46364 3.03405 -0.05758 -3.13432 0.00861 -0.05689 3.09943 -3.12935 -0.99410 1.02320 -1.02286 1.11239 3.12969 0.99915 3.13440 -1.13149 -1.13841 3.02338 0.94663 3.02515 0.90375 -1.17300 1.00994 -1.11146 3.09497 -1.61307 1.49270 2.55642 -0.62099 0.50556 -2.67185 3.10317 -0.04890 -0.00345 3.12767 -3.10390 0.04769 0.00281 -3.12880 0.00079 3.13527 -3.13028 0.00420 0.00049 -3.13503 3.13205 -0.00346 -0.03052 3.06628 3.09606 -0.09032 0.01427 -3.12865 -3.08022 0.06004 0.00256 3.13712 -3.13191 0.00265 -0.00319 -3.13776 3.13231 -0.00225 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00012 -0.00053 -0.00046 -0.00054 -0.00047 -0.00053 -0.00046 0.00006 0.00009 -0.00001 0.00002 -0.00007 -0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00013 0.00007 -0.00001 -0.00007 -0.00014 0.00013 -0.00007 0.00019 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00003 -0.00001 0.00011 -0.00002 0.00000 -0.00001 0.00009 -0.00003 -0.00001 -0.00006 -0.00002 0.00003 -0.00006 0.00001 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00107 -0.00113 -0.00114 -0.00062 -0.00068 -0.00069 0.00083 0.00071 0.00038 0.00026 -0.00014 -0.00001 0.00004 0.00002 -0.00029 -0.00024 -0.00045 -0.00039 0.00000 -0.00010 0.00002 0.00003 0.00033 0.00033 0.00039 0.00030 0.00029 0.00035 0.00031 0.00030 0.00036 0.00043 0.00050 0.00047 0.00044 0.00052 0.00049 0.00046 0.00053 0.00051 -0.00073 -0.00070 -0.00072 -0.00069 -0.00077 -0.00074 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00012 0.00007 0.00000 -0.00005 -0.00003 0.00006 0.00002 0.00011 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 3.48809 2.78785 2.61619 1.93313 2.58325 2.57191 2.64872 1.93029 1.93068 2.53887 2.57270 2.93570 2.92418 2.09424 2.09714 2.87557 2.09097 2.09072 2.09346 2.08348 2.68153 2.68259 2.67130 2.07412 2.67029 2.07420 2.73971 2.66066 2.67229 2.07142 2.67299 2.07136 2.07081 2.06475 2.15795 2.05037 2.03293 2.04829 2.06098 2.03025 2.02050 2.02355 1.98257 1.90825 1.90974 1.88478 1.92133 1.85248 1.95365 1.89325 1.90164 1.93079 1.92251 1.85923 1.98112 1.89594 1.86003 1.91037 1.92407 1.88971 2.11100 2.10691 2.06474 2.11131 2.08252 2.08931 2.11167 2.08232 2.08916 2.08960 2.07291 2.12057 2.10612 2.18360 1.99250 2.09668 2.09286 2.09362 2.09638 2.09278 2.09401 2.08558 2.09874 2.09884 2.05048 2.04826 2.18444 2.19309 2.04649 2.04351 1.85008 -2.30374 -0.27119 -0.97310 1.15626 -3.09437 0.00109 3.12783 2.82718 -0.32926 -3.10520 0.05166 0.02655 -3.12981 -0.72821 2.46340 3.03361 -0.05797 -3.13432 0.00851 -0.05688 3.09946 -3.12901 -0.99377 1.02358 -1.02256 1.11268 3.13004 0.99945 3.13470 -1.13113 -1.13798 3.02388 0.94710 3.02559 0.90427 -1.17251 1.01040 -1.11093 3.09548 -1.61381 1.49199 2.55570 -0.62168 0.50479 -2.67259 3.10318 -0.04886 -0.00346 3.12767 -3.10391 0.04769 0.00282 -3.12876 0.00080 3.13529 -3.13030 0.00419 0.00049 -3.13503 3.13203 -0.00348 -0.03040 3.06635 3.09606 -0.09037 0.01424 -3.12859 -3.08021 0.06015 0.00257 3.13714 -3.13191 0.00266 -0.00321 -3.13778 3.13230 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002950 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.334411e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 18 17 8 12 25 12 18 13 31 32 17 18 7 8 19 20 9 21 22 23 24 10 11 14 26 15 27 13 17 16 28 16 29 30 33 1.8458 1.4753 1.3844 1.023 1.367 1.361 1.4016 1.0215 1.0217 1.3435 1.3614 1.5535 1.5474 1.1082 1.1098 1.5217 1.1065 1.1064 1.1078 1.1025 1.419 1.4196 1.4136 1.0976 1.4131 1.0976 1.4498 1.408 1.4141 1.0961 1.4145 1.0961 1.0958 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 12 13 13 31 17 7 7 7 8 8 19 6 6 6 9 9 21 2 2 2 6 6 23 7 7 10 9 9 14 9 9 15 2 2 3 4 4 12 10 10 16 11 11 16 14 14 15 1 1 5 3 3 5 2 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 12 25 25 18 31 32 32 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 10 11 11 14 26 26 15 27 27 3 13 13 12 17 17 16 28 28 16 29 29 15 30 30 5 13 13 5 33 33 123.6439 117.4806 116.4801 117.3592 118.0792 116.3258 115.7659 115.9416 113.5878 109.3363 109.4209 107.9933 110.0851 106.1379 111.939 108.4743 108.9551 110.625 110.1526 106.524 113.5099 108.6322 106.5711 109.4575 110.2383 108.2715 120.9512 120.717 118.3011 120.9691 119.3198 119.7084 120.9896 119.3078 119.7002 119.7261 118.7697 121.4986 120.6689 125.1128 114.1632 120.1313 119.9125 119.955 120.1136 119.9079 119.9775 119.4949 120.2487 120.2552 117.4856 117.3556 125.1588 125.6543 117.2554 117.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 25 25 25 8 8 25 25 18 18 12 12 31 31 32 32 18 18 17 17 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 21 21 22 22 7 7 11 11 7 7 10 10 9 9 26 26 9 9 27 27 2 2 3 3 4 4 12 12 10 10 28 28 11 11 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 8 8 12 12 12 12 12 12 18 18 13 13 13 13 17 17 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 6 23 24 6 23 24 3 13 3 13 2 13 5 33 12 17 12 17 1 13 3 33 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 10 11 10 11 10 11 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 4 17 4 17 1 5 1 5 15 30 15 30 14 30 14 106.063 -131.9298 -15.4728 -55.719 66.2882 -177.2549 0.0149 179.1707 161.9638 -18.8804 -177.9073 2.9605 1.5193 -179.3261 -41.7064 141.156 173.8385 -3.2991 -179.5831 0.4932 -3.2597 177.5844 -179.2984 -56.9576 58.6249 -58.6055 63.7353 179.3178 57.2469 179.5878 -64.8297 -65.226 173.2268 54.2378 173.3281 51.7809 -67.2081 57.8651 -63.6821 177.329 -92.4224 85.5253 146.4723 -35.58 28.9664 -153.0859 177.7987 -2.8017 -0.1974 179.2022 -177.8401 2.7322 0.1609 -179.2668 0.0454 179.6378 -179.3519 0.2405 0.0279 -179.6238 179.4533 -0.1983 -1.7488 175.685 177.3914 -5.1748 0.8178 -179.2584 -176.4838 3.44 0.1469 179.744 -179.4453 0.1518 -0.1831 -179.7801 179.4684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61889999999988 AuxInfo=1/0/N:16,14,15,6,10,11,7,8,18,9,13,17,12,1,4,2,5,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2NN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s9;s9;s2s3;s4s12;s10;s11;s14s15;s1s5s13;s3s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s14;s15;s16;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.133700 0.000000 4.481742 2.371015 0.000000 3.067783 2.843738 3.757699 0.000000 2.640589 4.171818 2.425690 3.778917 0.000000 7.596896 2.481799 4.324226 5.033314 6.513458 0.000000 7.890466 3.139247 4.967750 5.283817 6.991820 1.535657 0.000000 6.483307 1.486434 2.824399 4.328855 5.101553 1.530933 2.551495 0.000000 9.156746 4.462499 6.437366 6.367548 8.439644 2.499963 1.505290 3.873932 0.000000 9.267227 4.940435 7.145129 6.313588 8.936747 3.343471 2.522288 4.695607 1.403196 0.000000 10.398613 5.559088 7.321073 7.690045 9.466123 3.318403 2.521880 4.687974 1.403315 2.425266 0.000000 4.006598 1.364921 1.391568 2.481367 2.807246 3.773691 4.337004 2.496730 5.733380 6.217522 6.806499 0.000000 2.684019 2.449879 2.457828 1.442069 2.438490 4.916391 5.313958 3.830081 6.614604 6.856726 7.816910 1.445590 0.000000 10.581829 6.306012 8.522195 7.591340 10.326524 4.560551 3.806363 5.995316 2.426576 1.397471 2.796486 7.598386 8.213035 0.000000 11.583146 6.800327 8.669776 8.766766 10.786726 4.542154 3.806024 5.989248 2.426618 2.796572 1.397339 8.086178 9.028170 2.419460 0.000000 11.669305 7.122160 9.205460 8.727195 11.177838 5.055499 4.310493 6.549592 2.805213 2.424191 2.424128 8.434925 9.205840 1.398437 1.398545 0.000000 1.723236 3.679950 2.758670 2.524672 1.358291 6.149749 6.549746 4.909033 7.910652 8.214995 9.066064 2.413869 1.398859 9.580927 10.318150 10.551677 0.000000 3.897609 3.593081 1.354732 4.187784 1.369585 5.674731 6.248771 4.179127 7.731067 8.402742 8.626943 2.351017 2.746743 9.790925 9.983431 10.509860 2.311954 0.000000 8.547764 3.417627 4.940321 6.080049 7.259979 1.110641 2.174234 2.161033 2.743186 3.763050 3.089445 4.622436 5.865735 4.770017 4.259978 4.977993 7.032979 6.288058 0.000000 7.601350 2.674985 4.799941 4.836472 6.814655 1.109357 2.179829 2.187871 2.711820 3.104393 3.680111 4.023758 4.969095 4.249661 4.685658 4.924113 6.285138 6.119460 1.759671 0.000000 8.160782 3.569329 4.935028 5.829298 7.009721 2.181019 1.109813 2.796427 2.159846 3.379228 2.684124 4.568130 5.643496 4.541982 4.052713 4.813229 6.743235 6.159950 2.529436 3.099996 0.000000 7.102547 2.818109 4.734571 4.468070 6.481618 2.184905 1.109238 2.785572 2.160207 2.675920 3.386808 3.902168 4.645217 4.047881 4.548010 4.814235 5.895728 5.923958 3.099128 2.576087 1.757794 0.000000 6.755888 2.128654 2.888711 4.825298 5.188504 2.189541 3.505802 1.116615 4.676977 5.488129 5.351772 2.850050 4.199695 6.708952 6.598029 7.194609 5.145551 4.173247 2.411303 2.616011 3.738991 3.855787 0.000000 6.661147 2.136414 2.658655 4.834595 5.000685 2.198245 2.739078 1.117030 4.162462 5.177654 4.807341 2.740855 4.128475 6.475877 6.184414 6.906768 5.021381 3.940358 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5.066996 5.637208 6.155594 0.000000 2.788888 2.439404 2.457959 1.401648 2.442504 4.738833 4.746887 3.827809 6.076604 6.387370 7.288587 1.449801 0.000000 9.675362 6.477739 7.282069 7.967499 8.689630 4.646912 3.861660 6.106538 2.464987 1.413585 2.819680 7.050690 7.773509 0.000000 10.678600 6.892501 7.339450 9.006635 9.109064 4.599101 3.859779 6.060847 2.465260 2.820135 1.413055 7.472348 8.531012 2.443374 0.000000 10.750604 7.268458 7.915580 9.062140 9.492306 5.134266 4.374784 6.648330 2.853638 2.450476 2.450117 7.863604 8.747787 1.414113 1.414479 0.000000 1.845848 3.671672 2.745159 2.493423 1.343498 5.791881 5.521888 4.919505 6.819926 7.149828 7.977781 2.399035 1.407951 8.507745 9.215765 9.455378 0.000000 3.997377 3.603869 1.360997 4.152057 1.361428 5.097132 4.656806 4.240089 6.027533 6.759331 6.886188 2.330455 2.750815 8.106149 8.211930 8.757330 2.293197 0.000000 8.434713 3.451840 4.566128 6.154621 6.862618 1.108228 2.186708 2.163817 2.782638 3.829136 3.118127 4.453568 5.745247 4.841989 4.300390 5.040408 6.770701 5.850271 0.000000 7.555937 2.784198 4.537953 5.015750 6.516470 1.109756 2.188940 2.192141 2.773895 3.205573 3.736091 3.944091 4.931783 4.358097 4.763049 5.024732 6.110016 5.798791 1.772966 0.000000 7.211305 3.472326 3.269744 5.773589 5.261697 2.174195 1.106491 2.802980 2.173937 3.410374 2.730831 3.681511 4.930553 4.598812 4.118469 4.885826 5.513096 4.208640 2.526154 3.092031 0.000000 6.143349 2.802489 3.212093 4.529791 4.780885 2.180376 1.106363 2.823528 2.167847 2.697937 3.425602 3.030323 3.937672 4.094311 4.607392 4.878418 4.659583 4.116345 3.094240 2.542786 1.773335 0.000000 7.240108 2.109027 3.742401 4.727151 5.944308 2.182614 3.537432 1.107824 4.725457 5.546371 5.413322 3.284471 4.461466 6.771574 6.662726 7.262220 5.640277 5.086151 2.437582 2.547693 3.778856 3.853213 0.000000 6.648478 2.078408 2.386941 4.781652 4.794146 2.188695 2.807205 1.102533 4.225330 5.287129 4.842657 2.575730 4.009871 6.583874 6.231384 6.990080 4.859612 3.697012 2.548408 3.105824 2.563205 3.112527 1.791292 0.000000 5.249878 1.022968 3.264525 2.457953 4.706318 2.821967 3.499798 2.148409 4.696947 4.992449 5.891496 2.055756 2.587394 6.333392 7.065467 7.258840 3.954500 4.370406 3.800544 2.660753 4.086561 3.051836 2.540702 2.995293 0.000000 7.594145 4.680518 5.631609 5.828574 6.859263 3.524480 2.761643 4.702319 2.177978 1.097577 3.432814 5.172992 5.717348 2.177319 3.917658 3.442570 6.501607 6.444474 4.189153 3.133316 3.724880 2.482548 5.465031 5.300293 4.423708 0.000000 9.693689 5.635395 5.763188 8.081608 7.767296 3.410357 2.757076 4.595557 2.178377 3.432683 1.097615 6.135494 7.391757 3.917250 2.176785 3.442334 8.036126 6.679310 2.956865 4.046076 2.537538 3.754817 5.220990 4.479504 6.082105 4.341084 0.000000 9.943989 7.091517 8.000084 8.270960 9.226932 5.466628 4.736343 6.878066 3.454474 2.178337 3.915796 7.650580 8.214178 1.096145 3.438068 2.179268 8.941953 8.775562 5.751340 5.024055 5.543317 4.792383 7.521413 7.439233 6.816615 2.504157 5.013349 0.000000 11.627618 7.755616 8.092655 9.988921 9.920336 5.393950 4.733442 6.805520 3.454696 3.916218 2.177785 8.331900 9.457158 3.438134 1.096114 2.179815 10.113174 8.948674 4.926197 5.639837 4.824830 5.559391 7.346145 6.877772 7.994344 5.013721 2.503416 4.346055 0.000000 11.743036 8.341160 9.004621 10.075349 10.538107 6.191015 5.470581 7.717106 3.949457 3.444556 3.444236 8.947046 9.800707 2.182154 2.182555 1.095824 10.497109 9.823487 6.044157 6.027638 5.962161 5.954626 8.292521 8.068715 8.294102 4.348303 4.348139 2.513467 2.514300 0.000000 3.988989 2.684176 4.068730 1.021474 4.475588 4.988267 5.511059 4.064084 6.722443 6.855877 7.981347 2.750249 2.087067 8.176405 9.142894 9.233213 3.317231 4.704267 5.946227 4.802442 5.981489 4.839253 4.254803 4.657315 2.180169 6.094282 8.177866 8.503410 10.103313 10.245685 0.000000 2.606759 3.846626 4.521946 1.021677 4.015653 6.084189 6.216460 5.319679 7.346279 7.311581 8.683636 3.375547 2.068473 8.596671 9.792888 9.758939 2.675659 4.709430 7.135761 5.927429 6.646764 5.317889 5.741542 5.776563 3.432784 6.425226 8.964990 8.804502 10.800155 10.742996 1.730474 0.000000 4.836546 4.475162 2.099555 5.244022 2.098065 5.635879 5.079397 4.854753 6.376271 7.228856 7.053847 3.312683 3.842965 8.516760 8.367702 9.029096 3.277243 1.092615 6.253130 6.459812 4.417816 4.685727 5.697585 4.117618 5.319080 7.045495 6.722053 9.250657 9.005359 10.075960 5.775017 5.785406 0.000000 0.7587953 0.1402434 0.1355260 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8696 LenP2D= 27906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1182.10353778201 -1182.14340249286 -0.039864710848 -1182.34780304130 -0.204400548443 -1182.36447605979 -0.016673018489 -1182.38933522929 -0.024859169501 -1182.39208340473 -0.002748175441 -1182.39225654496 -0.000173140224 -1182.39227646283 -0.000019917874 -1182.39228588168 -0.000009418853 -1182.39243446736 -0.000148585677 -1182.39243461340 -0.000000146038 -1182.39243470881 -0.000000095407 -1182.39243492358 -0.000000214773 -1182.39243493597 -0.000000012394 -1182.39243493675 -0.000000000779 -1182.39243493680 -0.000000000050 -1182.39243493682 -0.000000000023 -1182.39243494 17 1.177985003115e+03 -5.337712538834e+03 1.695066575141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53319859e+00 5.92137206e-01 -4.26880859e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029418160 0.036499568 0.001444956 -0.004029917 -0.011249569 0.003787505 -0.007848494 -0.000840904 -0.001811252 0.001736167 -0.002682996 0.000664723 0.002456170 -0.005865323 0.001238089 0.001496088 -0.006221976 -0.004102801 0.002970258 0.002253366 0.008231584 0.009948784 -0.004602557 -0.004262539 0.009579160 -0.000214962 0.007242628 0.001441930 0.002512910 -0.001452338 -0.000050646 -0.003515410 0.000406500 0.009982197 -0.002887085 0.002214687 -0.012268963 -0.007301320 -0.001574039 -0.002456635 0.010232711 -0.004340430 -0.008045471 -0.007840267 0.001116882 -0.009657624 0.002505719 -0.001497051 -0.020181550 -0.038224403 0.000980981 0.000309152 0.007491294 -0.000823406 0.001327408 0.001403814 0.002131305 0.001447782 0.000771955 0.000354912 -0.000077642 -0.001592282 -0.003097297 -0.000331711 0.000190733 -0.002695283 -0.000956640 0.003156188 0.003799690 -0.000666114 0.004457878 -0.005187510 0.005501672 0.003715200 0.000112970 0.005058317 0.003832671 -0.000142892 0.002137284 -0.005212382 0.002512970 -0.001459214 0.004561121 -0.001431894 -0.003784480 -0.003083971 0.000868354 -0.005224114 0.001441455 -0.000648050 -0.000949510 0.004047738 -0.009853389 -0.004255818 0.006438085 0.007179905 -0.002565984 0.005823002 -0.001368471 0.038224403 0.007847822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.40791137749 -1182.40792759352 -0.000016216030 -1182.40792761891 -0.000000025392 -1182.40792763698 -0.000000018067 -1182.40792765857 -0.000000021592 -1182.40792765997 -0.000000001394 -1182.40792765996 0.000000000011 -1182.40792765999 -0.000000000035 -1182.40792766 8 1.177513209130e+03 -5.376505018349e+03 1.714804811186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22400 0.97481 1.01013 1.08995 0.91849 1.79446 1.79051 1.80229 0.22833 0.22847 0.22744 0.81327 0.76462 0.91605 0.82743 0.73535 0.96543 1.15911 0.83119 0.81724 0.73417 1.05899 1.00267 1.05356 0.28897 0.18920 0.25723 1.15969 0.83037 0.88107 0.73743 1.00146 1.04293 0.90404 0.25510 0.26098 -0.00098 1.15911 0.83130 0.81787 0.77048 1.17624 1.00562 0.95181 0.50194 0.25881 0.18129 1.15971 0.83038 0.88644 0.72076 0.97294 0.90757 1.06415 0.21817 -0.03089 0.22385 1.17434 0.81420 0.72776 0.61558 0.86445 0.91453 0.86727 0.09544 0.21525 0.10112 1.17425 0.81416 0.72086 0.69813 0.87782 0.93228 0.86908 0.08728 0.24750 0.11212 1.17431 0.81424 0.72960 0.65798 0.83075 0.84229 0.96165 0.06081 0.12382 0.20615 1.17443 0.81395 0.75674 0.40267 0.89930 0.91217 0.75936 -0.16772 -0.24259 0.18434 1.17440 0.81404 0.75148 0.55376 0.92153 0.91838 0.76993 0.13461 0.12368 0.26104 1.17440 0.81405 0.75173 0.55079 0.91289 0.92737 0.77057 0.04947 0.20725 0.24889 1.17436 0.81418 0.77361 0.23745 0.84085 0.88076 0.84183 0.10463 0.10979 0.00451 1.17429 0.81409 0.75621 0.29645 0.87589 0.85718 0.86670 0.05065 0.07004 -0.02845 1.17442 0.81415 0.75589 0.51803 0.91045 0.93338 0.75796 -0.01079 0.13469 0.23773 1.17442 0.81415 0.75569 0.51999 0.92104 0.92194 0.75901 0.07184 0.04655 0.24457 1.17442 0.81418 0.75461 0.53282 0.93042 0.90805 0.76466 0.13582 -0.01206 0.24056 1.17436 0.81414 0.74332 0.61320 0.82100 0.81813 0.90629 0.15048 0.05591 0.18221 1.17442 0.81430 0.77976 0.47205 0.80553 0.87994 0.88584 0.20580 0.18311 0.17521 0.51213 0.26715 0.51323 0.27843 0.51140 0.26835 0.51322 0.27162 0.51464 0.26125 0.50720 0.23591 0.49539 0.20815 0.51646 0.25322 0.51629 0.25200 0.51632 0.26041 0.51631 0.26013 0.51600 0.25676 0.49445 0.20441 0.48714 0.19569 0.51499 0.23799 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.054871 -0.392336 -0.072099 -0.654458 0.046913 -0.389946 -0.533487 -0.401590 0.507359 -0.422842 -0.407415 0.218034 0.266942 -0.225914 -0.229199 -0.243486 -0.279033 -0.375947 0.220720 0.208345 0.220249 0.215157 0.224112 0.256891 0.296460 0.230320 0.231713 0.223268 0.223564 0.227243 0.301138 0.317167 0.247025 0.00000 -8.72170217e-01 1.16935097e-01 -2.02179024e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2168 0.2972 -5.1389 5.6045 -123.3974 -107.0794 -113.1698 2.0605 -15.9933 -6.6551 -8.8485 7.4694 1.3791 2.0605 -15.9933 -6.6551 -164.2752 -53.2438 -111.8822 -28.2986 -18.3407 -73.7424 -4.2871 -23.4630 -30.7729 -21.1113 -8450.4880 -1178.1723 -920.2013 -504.4287 -498.1667 -444.9255 -108.2392 -162.7315 -124.8571 -1499.0864 -1707.7844 -338.1159 -136.9323 -71.7848 -146.4423 0 -1182.4079277 6.403E-9 8.173E-6 -6.5786613,5.5533354,1.0253259,1.5319333,-11.8906068,-4.9479308 C01 [X(C13H15Cl1N4)] -0.8721702 0.1169351 -2.0217902 @ -0.000011948 -0.000018436 -0.000005241 0.000022792 -0.000015579 -0.000004898 -0.000003859 -0.000005954 0.000000256 0.000010814 -0.000018581 -0.000000528 -0.000015731 -0.000028240 0.000002934 0.000005549 -0.000002318 0.000013570 0.000008086 -0.000002026 0.000001284 -0.000013599 -0.000006648 -0.000004029 -0.000005041 0.000000017 -0.000006748 0.000004518 0.000004444 0.000002115 -0.000000290 0.000000207 -0.000000505 -0.000012814 0.000018211 0.000023002 -0.000012337 0.000005540 -0.000025854 -0.000000913 0.000007111 -0.000000572 -0.000003658 0.000002100 -0.000000732 -0.000000595 0.000005633 0.000001851 0.000015556 0.000011383 0.000004074 0.000010667 0.000003118 0.000002316 0.000000803 0.000004194 0.000004373 0.000001104 0.000005842 -0.000003850 -0.000001771 0.000001195 0.000000812 -0.000000506 0.000002865 -0.000004608 -0.000000596 0.000004320 0.000006957 0.000003934 0.000000570 -0.000006174 -0.000003158 0.000002171 -0.000003567 0.000003973 0.000003627 -0.000002412 -0.000001210 -0.000000788 -0.000001061 0.000001634 0.000005963 -0.000000822 -0.000002944 0.000002534 0.000000267 -0.000002587 0.000004643 -0.000001030 0.000007049 0.000006766 0.000006991 -0.000006105 -0.000003425 0.000000190 0.000003185 -0.000000459 0.000001640 247.61889999999988 AuxInfo=1/0/N:16,14,15,6,10,11,7,8,18,9,13,17,12,1,4,2,5,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2NN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s9;s9;s2s3;s4s12;s10;s11;s14s15;s1s5s13;s3s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s14;s15;s16;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000264765 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61889999999988 0 1 AuxInfo=1/0/N:16,14,15,6,10,11,7,8,18,9,13,17,12,1,4,2,5,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2NN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s9;s9;s2s3;s4s12;s10;s11;s14s15;s1s5s13;s3s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s14;s15;s16;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18933.inp" -scrdir="/scratch/" chk=000264765-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 000264765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000069 0.058497 0.018441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.480476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.7790281238 218 504 218 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.61889999999988 AuxInfo=1/0/N:16,14,15,6,10,11,7,8,18,9,13,17,12,1,4,2,5,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2NN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s9;s9;s2s3;s4s12;s10;s11;s14s15;s1s5s13;s3s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s14;s15;s16;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.224775 0.000000 4.590791 2.379541 0.000000 3.101819 2.831322 3.729345 0.000000 2.738833 4.168672 2.421960 3.737201 0.000000 7.402325 2.528271 3.816483 5.121565 5.987588 0.000000 7.111156 3.137987 3.618171 5.351121 5.531183 1.553514 0.000000 6.592118 1.475266 2.879914 4.303015 5.136073 1.547405 2.594562 0.000000 8.286375 4.529694 5.091470 6.550166 6.838955 2.548595 1.521675 3.939635 0.000000 8.388672 5.092569 5.899470 6.636899 7.350023 3.424237 2.559322 4.801576 1.419007 0.000000 9.526121 5.609648 5.970551 7.851485 7.840873 3.359254 2.556837 4.743653 1.419562 2.436960 0.000000 4.109342 1.384449 1.366994 2.477822 2.785052 3.524760 3.615502 2.521159 5.066996 5.637209 6.155594 0.000000 2.788888 2.439404 2.457959 1.401648 2.442504 4.738832 4.746888 3.827809 6.076603 6.387370 7.288587 1.449801 0.000000 9.675363 6.477739 7.282069 7.967499 8.689631 4.646913 3.861659 6.106538 2.464987 1.413585 2.819679 7.050691 7.773509 0.000000 10.678600 6.892501 7.339450 9.006634 9.109064 4.599101 3.859778 6.060847 2.465260 2.820136 1.413054 7.472348 8.531012 2.443374 0.000000 10.750604 7.268459 7.915581 9.062140 9.492307 5.134267 4.374784 6.648330 2.853639 2.450477 2.450117 7.863605 8.747788 1.414113 1.414480 0.000000 1.845848 3.671673 2.745159 2.493423 1.343498 5.791880 5.521888 4.919505 6.819926 7.149828 7.977781 2.399035 1.407952 8.507745 9.215764 9.455378 0.000000 3.997377 3.603869 1.360998 4.152058 1.361429 5.097132 4.656807 4.240090 6.027533 6.759331 6.886189 2.330455 2.750816 8.106150 8.211930 8.757330 2.293197 0.000000 8.434713 3.451840 4.566128 6.154621 6.862618 1.108229 2.186708 2.163817 2.782638 3.829136 3.118127 4.453569 5.745247 4.841989 4.300390 5.040408 6.770701 5.850272 0.000000 7.555938 2.784198 4.537953 5.015750 6.516471 1.109757 2.188941 2.192141 2.773895 3.205573 3.736092 3.944092 4.931783 4.358097 4.763049 5.024733 6.110017 5.798792 1.772966 0.000000 7.211305 3.472326 3.269744 5.773589 5.261698 2.174195 1.106491 2.802980 2.173937 3.410374 2.730832 3.681511 4.930553 4.598813 4.118469 4.885827 5.513096 4.208640 2.526154 3.092031 0.000000 6.143349 2.802490 3.212093 4.529791 4.780885 2.180375 1.106363 2.823528 2.167846 2.697937 3.425602 3.030324 3.937672 4.094311 4.607392 4.878418 4.659583 4.116345 3.094240 2.542786 1.773335 0.000000 7.240108 2.109027 3.742401 4.727151 5.944309 2.182613 3.537433 1.107824 4.725457 5.546371 5.413323 3.284471 4.461466 6.771574 6.662725 7.262221 5.640278 5.086152 2.437582 2.547694 3.778856 3.853213 0.000000 6.648478 2.078408 2.386942 4.781652 4.794147 2.188695 2.807205 1.102534 4.225330 5.287129 4.842658 2.575730 4.009871 6.583874 6.231384 6.990081 4.859612 3.697012 2.548408 3.105824 2.563205 3.112528 1.791292 0.000000 5.249878 1.022968 3.264524 2.457953 4.706318 2.821967 3.499798 2.148409 4.696947 4.992449 5.891496 2.055756 2.587394 6.333393 7.065467 7.258841 3.954500 4.370406 3.800544 2.660753 4.086561 3.051836 2.540702 2.995292 0.000000 7.594145 4.680518 5.631608 5.828574 6.859263 3.524480 2.761642 4.702318 2.177977 1.097577 3.432814 5.172993 5.717347 2.177320 3.917657 3.442571 6.501607 6.444474 4.189153 3.133316 3.724880 2.482547 5.465030 5.300293 4.423708 0.000000 9.693689 5.635395 5.763187 8.081608 7.767296 3.410357 2.757075 4.595556 2.178377 3.432683 1.097615 6.135494 7.391756 3.917250 2.176785 3.442334 8.036125 6.679309 2.956864 4.046076 2.537537 3.754817 5.220990 4.479504 6.082105 4.341083 0.000000 9.943990 7.091517 8.000084 8.270960 9.226933 5.466629 4.736343 6.878066 3.454474 2.178337 3.915795 7.650581 8.214178 1.096145 3.438068 2.179268 8.941953 8.775563 5.751340 5.024055 5.543318 4.792383 7.521413 7.439233 6.816615 2.504157 5.013349 0.000000 11.627618 7.755617 8.092655 9.988921 9.920337 5.393951 4.733441 6.805520 3.454696 3.916219 2.177784 8.331901 9.457158 3.438133 1.096114 2.179815 10.113174 8.948674 4.926197 5.639837 4.824831 5.559391 7.346145 6.877772 7.994344 5.013721 2.503416 4.346055 0.000000 11.743036 8.341160 9.004621 10.075349 10.538107 6.191016 5.470580 7.717106 3.949457 3.444556 3.444235 8.947047 9.800707 2.182153 2.182555 1.095823 10.497109 9.823487 6.044157 6.027637 5.962161 5.954625 8.292521 8.068715 8.294102 4.348303 4.348139 2.513467 2.514300 0.000000 3.988989 2.684176 4.068730 1.021474 4.475588 4.988267 5.511060 4.064085 6.722443 6.855877 7.981347 2.750249 2.087067 8.176406 9.142894 9.233214 3.317232 4.704267 5.946227 4.802442 5.981489 4.839253 4.254803 4.657315 2.180169 6.094282 8.177866 8.503411 10.103313 10.245685 0.000000 2.606759 3.846626 4.521946 1.021677 4.015653 6.084189 6.216460 5.319679 7.346278 7.311581 8.683636 3.375548 2.068473 8.596671 9.792887 9.758940 2.675659 4.709431 7.135761 5.927429 6.646763 5.317889 5.741542 5.776563 3.432784 6.425226 8.964990 8.804502 10.800155 10.742995 1.730474 0.000000 4.836546 4.475163 2.099555 5.244022 2.098065 5.635879 5.079397 4.854754 6.376271 7.228857 7.053847 3.312683 3.842965 8.516761 8.367702 9.029096 3.277242 1.092615 6.253131 6.459813 4.417816 4.685728 5.697586 4.117619 5.319080 7.045495 6.722053 9.250657 9.005360 10.075960 5.775017 5.785406 0.000000 C13H15ClN4 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 0 247.61889999999988 AuxInfo=1/0/N:16,14,15,6,10,11,7,8,18,9,13,17,12,1,4,2,5,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2NN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s9;s9;s2s3;s4s12;s10;s11;s14s15;s1s5s13;s3s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s14;s15;s16;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7587952 0.1402434 0.1355260 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= 10153 NPrTT= 51143 LenC2= 8696 LenP2D= 27906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1182.13514436378 -1182.13953265326 -0.004388289479 -1182.34368441071 -0.204151757453 -1182.38500826158 -0.041323850872 -1182.40256705425 -0.017558792671 -1182.40733942309 -0.004772368840 -1182.40777123717 -0.000431814080 -1182.40779702083 -0.000025783655 -1182.40781512499 -0.000018104156 -1182.40789998437 -0.000084859381 -1182.40790016897 -0.000000184604 -1182.40790026909 -0.000000100114 -1182.40790038956 -0.000000120473 -1182.40790040262 -0.000000013061 -1182.40790040381 -0.000000001191 -1182.40790040388 -0.000000000071 -1182.40790040390 -0.000000000020 -1182.40790040 17 1.177513378658e+03 -5.376505118823e+03 1.714804811637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185749. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.81D+02 1.13D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.14D+02 2.01D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.82D-01 1.66D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.86D-04 3.18D-03. 68 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.78D-07 3.65D-05. 9 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.74D-11 2.77D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.33D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.911 -25.056 153.688 3.880 19.586 154.134 369.955 -72.007 297.538 16.526 61.086 333.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2060.100S Tue Mar 6 00:28:03 2018 -100.70538 -14.03748 -14.03142 -14.00854 -14.00541 -9.99688 -9.99480 -9.97577 -9.96405 -9.93949 -9.91341 -9.90729 -9.90546 -9.90536 -9.90408 -9.90310 -9.90270 -9.89910 -9.18426 -7.00964 -6.99648 -6.99628 -0.92820 -0.87898 -0.85881 -0.81522 -0.77645 -0.76458 -0.72678 -0.70166 -0.67488 -0.67195 -0.62570 -0.60680 -0.57878 -0.55333 -0.54409 -0.52708 -0.51533 -0.49835 -0.47917 -0.45897 -0.45655 -0.43100 -0.42069 -0.41873 -0.40548 -0.40193 -0.38823 -0.38012 -0.37175 -0.37106 -0.35706 -0.34973 -0.32687 -0.32132 -0.31339 -0.30902 -0.30434 -0.29389 -0.29107 -0.27671 -0.27146 -0.25402 -0.23385 -0.22439 -0.21683 -0.21026 -0.18653 -0.05853 -0.05052 -0.03679 -0.03475 -0.02258 0.02736 0.07370 0.07777 0.08827 0.09241 0.09717 0.10473 0.10975 0.11911 0.12740 0.13103 0.13962 0.14554 0.14737 0.15047 0.15774 0.16129 0.16857 0.17528 0.18491 0.18919 0.20219 0.20628 0.21440 0.22699 0.22735 0.23608 0.25699 0.26252 0.26433 0.26791 0.27050 0.28280 0.28587 0.29368 0.29672 0.30503 0.31368 0.31941 0.32295 0.32896 0.33066 0.34784 0.35573 0.36260 0.36974 0.37334 0.37588 0.38677 0.39358 0.39978 0.40584 0.41439 0.41663 0.42235 0.42619 0.43117 0.43343 0.43888 0.46032 0.46484 0.48440 0.49240 0.50215 0.50587 0.53438 0.54343 0.55329 0.55893 0.57342 0.59886 0.60818 0.61899 0.63006 0.63660 0.64497 0.65435 0.66004 0.66482 0.68090 0.69278 0.71046 0.72052 0.73488 0.74355 0.75067 0.76246 0.78921 0.81869 0.84494 0.86210 0.88919 0.89550 0.91108 0.92147 0.92911 0.93630 0.93978 0.97266 1.00955 1.03338 1.04079 1.04907 1.08230 1.09988 1.10475 1.12237 1.12623 1.13869 1.15523 1.16385 1.19415 1.21666 1.23383 1.28474 1.31830 1.39001 1.40854 1.43484 1.47684 1.49673 1.54324 5.87586 5.91054 5.91342 8.81507 22.30292 22.33851 22.46999 22.51282 22.55070 22.55479 22.55941 22.62955 22.65285 22.66918 22.67707 22.68940 22.77865 31.46724 31.49519 31.51287 31.55385 217.71636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.054831 -0.392328 -0.072291 -0.654545 0.046837 -0.390046 -0.533345 -0.401662 0.507449 -0.422858 -0.407410 0.218292 0.267030 -0.225903 -0.229199 -0.243517 -0.278992 -0.375943 0.220701 0.208383 0.220236 0.215083 0.224117 0.256932 0.296466 0.230322 0.231680 0.223250 0.223550 0.227253 0.301142 0.317150 0.247000 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 Cl N N N N C C C C C C C C C C C C C -0.054831 -0.095862 -0.072291 -0.036253 0.046837 0.039037 -0.098027 0.079387 0.507449 -0.192535 -0.175730 0.218292 0.267030 -0.002653 -0.005649 -0.016264 -0.278992 -0.128943 0.00000 9.06668486e-01 -5.68501351e-01 1.92814736e+00 2.25911364e+02 -2.50562869e+01 1.53687556e+02 3.88003447e+00 1.95858298e+01 1.54134334e+02 -8.0766 -0.0014 -0.0014 0.0006 2.6844 3.9830 14.1901 18.6950 20.0389 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 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 13.8880 18.5146 19.9994 43.4090 79.9962 85.9571 135.9167 161.0693 208.6090 237.0901 259.0554 260.2706 296.4681 315.7888 333.3962 337.7956 362.8372 403.2228 446.4007 494.2609 508.9746 537.7447 556.8766 578.5596 588.3809 603.6386 616.7254 617.9531 679.2359 705.4673 752.3238 755.8924 765.0022 781.4773 807.3256 837.1466 852.9745 884.3556 898.9266 916.6209 941.9166 974.7019 989.9427 992.9127 1026.3626 1037.5306 1059.3820 1079.2251 1087.0039 1095.6704 1132.0700 1171.5331 1181.6251 1186.4250 1208.3558 1216.7379 1237.7675 1279.3106 1302.5918 1307.0264 1326.6215 1327.6093 1346.2143 1355.7664 1382.1548 1393.7729 1436.6921 1440.0500 1449.9438 1460.4691 1468.3928 1480.3812 1483.7422 1551.7110 1562.8389 1592.8401 1614.4782 1633.9485 2966.9924 2988.7141 2994.5401 3022.2894 3057.0338 3084.8298 3113.3407 3113.5108 3130.4372 3142.4730 3161.3348 3178.3383 3488.9913 3526.1718 3621.3519 4.2484 4.8263 7.8788 3.9977 4.9063 4.6234 3.1025 5.2639 7.0133 5.8591 2.4771 3.2152 4.1194 2.6337 2.1432 1.5384 8.7346 2.8135 3.5843 3.5269 3.4609 3.1262 2.3396 2.1335 4.3671 2.3380 1.9530 5.3585 4.7611 1.7455 2.0098 9.5460 1.3487 5.8146 3.1194 3.3275 1.2559 2.3622 1.4138 1.4432 2.1932 1.3891 5.8282 1.3328 2.1962 1.8844 2.6053 2.0022 2.6695 2.0359 1.7902 1.0567 2.6320 1.1153 2.1738 2.4048 1.3559 1.2191 1.4206 4.5376 1.7279 1.5569 1.4115 1.3630 7.7545 1.7818 1.9489 2.1696 1.9736 1.1346 1.6139 1.1937 2.0686 3.6379 5.1622 6.0271 6.1662 1.2329 1.0613 1.0672 1.0602 1.0985 1.1035 1.0966 1.0878 1.0862 1.0906 1.0957 1.1015 1.0925 1.0452 1.0758 1.1009 0.0005 0.0010 0.0019 0.0044 0.0185 0.0201 0.0338 0.0805 0.1798 0.1940 0.0979 0.1283 0.2133 0.1547 0.1404 0.1034 0.6775 0.2695 0.4208 0.5076 0.5282 0.5326 0.4275 0.4208 0.8908 0.5019 0.4377 1.2056 1.2942 0.5118 0.6702 3.2136 0.4651 2.0922 1.1979 1.3739 0.5384 1.0885 0.6731 0.7144 1.1465 0.7775 3.3652 0.7742 1.3631 1.1952 1.7227 1.3740 1.8584 1.4400 1.3517 0.8545 2.1652 0.9249 1.8701 2.0976 1.2239 1.1755 1.4201 4.5672 1.7917 1.6168 1.5072 1.4761 8.7280 2.0393 2.3702 2.6509 2.4446 1.4258 2.0503 1.5414 2.6831 5.1609 7.4287 9.0095 9.4696 1.9394 5.5044 5.6163 5.6013 5.9120 6.0761 6.1484 6.2123 6.2040 6.2967 6.3752 6.4858 6.5021 7.4964 7.8814 8.5065 1.1896 1.7130 0.1425 0.2650 0.6351 0.1609 0.7585 1.3059 0.4681 1.0594 2.1512 5.2349 1.0025 25.4638 6.1618 30.7116 8.2771 0.0054 5.0503 6.3139 9.5669 25.5824 59.0750 42.0944 19.8842 102.7331 157.6489 14.7914 22.7511 50.3984 50.2658 5.1807 6.9660 26.0629 1.8529 19.3636 0.1050 8.4487 15.1701 0.3590 5.8032 0.0076 0.0689 0.0650 7.1001 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