Gaussian 09 GINC-KIMIK2021 CBGUSER 000209672 EM64L-G09RevD.01 11-Nov-2017 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 205.59879999999993 0 1 AuxInfo=1/0/N:12,7,6,9,10,11,13,14,8,4,3,5,15,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35ClNCCC3CCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s8;s5;s5;s9;s10;s11;s1s13s14;s3;s4;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18592.inp" -scrdir="/scratch/" chk=000209672.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209672 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 35 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 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 3 8 18 4 6 16 5 7 17 10 11 19 20 21 22 23 24 9 25 26 12 27 28 13 29 14 30 31 32 33 15 34 15 35 1.7282 1.4945 1.4954 1.0249 1.5616 1.5373 1.1203 1.5151 1.5327 1.1201 1.4052 1.4044 1.0949 1.0971 1.0945 1.0947 1.0947 1.1001 1.5383 1.1125 1.1114 1.5256 1.1071 1.1096 1.3963 1.0897 1.3974 1.0894 1.0964 1.0958 1.0964 1.3966 1.0894 1.3956 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 8 2 2 2 4 4 6 3 3 3 5 5 7 4 4 10 3 3 3 19 19 20 4 4 4 22 22 23 2 2 2 9 9 25 8 8 8 12 12 27 5 5 13 5 5 14 9 9 9 31 31 32 10 10 15 11 11 15 1 1 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 18 18 4 6 16 6 16 16 5 7 17 7 17 17 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 13 29 29 14 30 30 31 32 33 32 33 33 15 34 34 15 35 35 13 14 14 113.0887 110.2434 109.9972 107.455 112.7812 108.0405 110.8243 108.625 108.9972 110.9312 111.1871 107.837 109.8576 109.1 107.833 120.9895 119.6473 119.361 111.537 111.3435 112.1933 107.0096 107.5829 106.8909 111.3104 112.2632 110.4596 107.7792 108.0374 106.7824 109.0983 107.9497 113.1584 109.7646 110.1043 106.6874 111.2154 110.321 109.4096 109.943 110.1089 105.6968 120.6536 119.8499 119.4962 120.6557 120.0504 119.2937 111.6742 111.8518 111.0256 107.4896 107.2151 107.3422 118.6885 120.7237 120.5877 118.675 120.6848 120.6402 119.0009 119.0332 121.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 8 8 8 18 18 18 3 3 3 18 18 18 2 2 2 6 6 6 16 16 16 2 2 2 4 4 4 16 16 16 3 3 7 7 17 17 3 3 3 5 5 5 17 17 17 4 4 11 11 4 4 10 10 2 2 2 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 5 5 30 30 10 10 34 34 11 11 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 6 16 4 6 16 9 25 26 9 25 26 5 7 17 5 7 17 5 7 17 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 13 29 13 29 14 30 14 30 12 27 28 12 27 28 12 27 28 31 32 33 31 32 33 31 32 33 15 34 15 34 15 35 15 35 1 14 1 14 1 13 1 13 164.105 -73.4662 47.0715 -72.2915 50.1373 170.675 179.3479 -61.4213 56.4096 55.609 174.8398 -67.3294 175.4745 -61.9571 56.0614 51.8416 174.41 -67.5715 -67.8747 54.6937 172.7122 56.768 176.231 -64.0123 177.2863 -63.2507 56.506 -63.2205 56.2425 175.9992 60.6887 -119.8463 -62.6475 116.8176 179.3418 -1.1931 177.4251 -61.6537 57.4068 -59.3889 61.5322 -179.4072 59.4042 -179.6746 -60.6141 179.6241 -0.1624 0.1576 -179.6289 -179.5858 0.2782 -0.112 179.752 176.817 -60.9123 54.9602 58.7201 -179.0092 -63.1367 -58.4381 63.8326 179.7052 -60.3305 60.1874 -179.9314 177.1802 -62.3018 57.5793 61.1187 -178.3634 -58.4822 -0.0596 -179.9475 179.7277 -0.1602 -0.0298 179.913 -179.8949 0.048 179.9288 -0.0874 -0.1831 179.8007 -179.8845 0.1318 0.1727 -179.8111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7984 LenP2D= 25896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00271 0.00324 0.00380 0.00428 0.00438 0.00453 0.00459 0.01371 0.01590 0.02019 0.02074 0.02089 0.02112 0.02134 0.02135 0.02138 0.02143 0.03520 0.03668 0.03900 0.04126 0.04602 0.04831 0.05209 0.05343 0.05395 0.05482 0.05522 0.05539 0.05553 0.05678 0.05942 0.06212 0.08334 0.08925 0.11998 0.12188 0.12604 0.14166 0.14837 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16021 0.16055 0.16089 0.16564 0.17555 0.18269 0.18884 0.21856 0.22002 0.22314 0.23073 0.23363 0.24514 0.24996 0.24999 0.26488 0.27330 0.28791 0.29151 0.29377 0.30188 0.31162 0.31551 0.31835 0.32331 0.32468 0.32645 0.32909 0.33192 0.33825 0.34009 0.34049 0.34102 0.34115 0.34181 0.34275 0.34315 0.34390 0.34587 0.34875 0.34888 0.34911 0.35287 0.41704 0.41737 0.43801 0.45116 0.45701 0.46254 0.49181 RFO step: Lambda=-8.18964463D-08. 1 2 3 0.00208599 0.00000223 0.00000000 0.00000132 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.45491 2.80964 2.79587 1.94925 2.96538 2.93346 2.09788 2.88893 2.92898 2.10049 2.68486 2.67863 2.08908 2.08640 2.09382 2.08785 2.09088 2.08386 2.91477 2.09496 2.11640 2.91669 2.09797 2.09117 2.66781 2.07168 2.67300 2.07229 2.09061 2.09102 2.08803 2.66190 2.06742 2.65751 2.06722 2.03671 1.93587 1.94259 1.90313 1.96988 1.85300 1.95693 1.87932 1.89655 1.96081 1.93836 1.85788 1.94247 1.87908 1.88040 2.11336 2.11157 2.05824 1.92933 1.95497 1.92683 1.88542 1.88605 1.87898 1.93666 1.93924 1.90779 1.87954 1.91384 1.88588 1.93586 1.88167 1.98350 1.90470 1.89623 1.85913 1.96462 1.90575 1.89279 1.91053 1.92695 1.86012 2.12015 2.09356 2.06947 2.12327 2.08453 2.07538 1.93763 1.94243 1.94058 1.87938 1.88021 1.88085 2.07209 2.11024 2.10085 2.06908 2.11069 2.10342 2.07860 2.08104 2.12354 2.75850 -1.33769 0.73819 -1.27554 0.91145 2.98733 -3.08320 -0.99881 1.05757 0.95407 3.03847 -1.18833 3.07972 -1.01510 1.02707 0.88522 3.07359 -1.16743 -1.20012 0.98824 3.03041 0.91638 3.01997 -1.16951 3.07393 -1.10567 0.98803 -1.13403 0.96956 3.06326 1.10857 -2.04059 -1.07755 2.05648 -3.13460 -0.00057 3.02068 -1.17190 0.90783 -1.06391 1.02670 3.10643 0.99234 3.08295 -1.12051 3.13744 -0.00139 0.00319 -3.13564 -3.13440 0.00625 -0.00014 3.14051 3.11978 -1.03786 0.98251 1.04924 -3.10840 -1.08803 -0.97127 1.15428 -3.10853 -1.05075 1.04243 3.13945 3.10960 -1.08041 1.01662 1.06716 -3.12285 -1.02582 -0.00315 3.14072 3.13572 -0.00359 -0.00285 3.13937 3.13969 -0.00129 -3.14046 0.00001 -0.00113 3.13934 -3.13980 0.00292 0.00118 -3.13929 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00041 -0.00017 -0.00021 0.00027 0.00012 -0.00003 0.00011 -0.00016 -0.00003 -0.00008 0.00001 0.00001 0.00000 -0.00008 0.00001 -0.00008 0.00008 -0.00002 0.00004 0.00000 -0.00011 -0.00001 0.00004 0.00010 -0.00004 0.00011 -0.00004 -0.00003 -0.00003 0.00001 0.00001 -0.00005 0.00002 -0.00005 0.00024 0.00020 0.00019 0.00011 0.00000 0.00015 0.00000 -0.00009 -0.00018 -0.00020 -0.00008 0.00001 0.00024 0.00012 -0.00009 -0.00006 -0.00010 0.00016 -0.00005 0.00008 0.00015 -0.00014 0.00001 -0.00006 0.00011 0.00035 0.00001 0.00003 -0.00038 -0.00014 0.00016 0.00004 -0.00005 -0.00008 0.00000 -0.00009 -0.00005 0.00004 0.00001 0.00011 0.00003 -0.00015 -0.00008 -0.00015 0.00023 -0.00010 -0.00004 0.00013 0.00002 0.00008 0.00011 -0.00002 -0.00012 -0.00009 -0.00002 0.00003 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 -0.00004 0.00007 -0.00018 -0.00009 -0.00021 0.00049 0.00058 0.00046 -0.00004 -0.00002 -0.00013 -0.00071 -0.00069 -0.00080 -0.00007 0.00004 -0.00011 -0.00016 -0.00005 -0.00019 0.00012 0.00023 0.00008 -0.00022 -0.00038 -0.00030 -0.00007 -0.00023 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0.00008 -0.00001 0.00000 0.00006 0.00000 0.00008 -0.00013 0.00005 0.00007 0.00005 -0.00003 -0.00011 -0.00004 0.00005 -0.00002 -0.00005 -0.00004 -0.00001 0.00006 0.00004 0.00002 -0.00005 0.00002 0.00002 -0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00008 -0.00002 -0.00006 0.00011 -0.00002 -0.00009 0.00010 0.00006 -0.00016 -0.00134 -0.00128 -0.00107 -0.00049 -0.00042 -0.00021 -0.00001 0.00002 0.00005 -0.00093 -0.00090 -0.00087 0.00013 0.00041 0.00043 -0.00007 0.00021 0.00023 0.00020 0.00048 0.00049 -0.00015 -0.00015 -0.00007 -0.00004 -0.00005 0.00004 -0.00050 -0.00051 -0.00042 0.00173 0.00225 0.00172 0.00224 0.00142 0.00195 0.00028 0.00028 0.00015 0.00017 0.00016 0.00004 0.00037 0.00037 0.00024 0.00043 0.00048 -0.00008 -0.00002 -0.00039 -0.00056 0.00012 -0.00005 -0.00002 -0.00005 -0.00001 -0.00012 -0.00015 -0.00011 0.00001 -0.00002 0.00002 -0.00007 -0.00011 -0.00010 -0.00005 -0.00009 -0.00008 -0.00010 -0.00014 -0.00013 0.00003 0.00006 -0.00003 0.00000 -0.00010 -0.00012 0.00007 0.00005 -0.00005 -0.00001 -0.00008 -0.00004 0.00008 0.00005 0.00010 0.00007 -0.00034 -0.00045 -0.00024 -0.00009 0.00034 0.00016 0.00001 0.00012 -0.00027 -0.00004 -0.00003 0.00004 0.00004 0.00002 0.00000 0.00006 -0.00002 0.00008 -0.00001 0.00003 0.00006 -0.00008 0.00002 0.00003 0.00004 -0.00003 0.00002 -0.00002 0.00003 0.00002 0.00004 0.00004 0.00002 0.00007 0.00002 0.00049 0.00053 0.00041 0.00013 0.00018 0.00036 -0.00006 -0.00043 -0.00019 -0.00048 -0.00016 -0.00007 0.00066 0.00004 -0.00001 -0.00006 -0.00001 0.00008 -0.00019 0.00009 0.00012 -0.00008 0.00003 0.00002 0.00010 0.00035 0.00007 0.00003 -0.00030 -0.00027 0.00021 0.00012 0.00001 -0.00012 -0.00010 -0.00013 0.00000 0.00002 -0.00004 0.00007 0.00002 -0.00009 -0.00005 -0.00013 0.00018 -0.00008 -0.00002 0.00009 -0.00001 0.00007 0.00014 -0.00002 -0.00010 -0.00008 0.00006 0.00001 -0.00007 0.00007 0.00002 -0.00010 0.00006 0.00002 -0.00008 -0.00152 -0.00137 -0.00127 0.00000 0.00015 0.00025 -0.00006 0.00000 -0.00008 -0.00165 -0.00159 -0.00167 0.00006 0.00045 0.00032 -0.00022 0.00017 0.00003 0.00032 0.00071 0.00058 -0.00037 -0.00053 -0.00037 -0.00011 -0.00027 -0.00010 -0.00079 -0.00096 -0.00079 0.00292 0.00381 0.00298 0.00387 0.00259 0.00348 0.00009 0.00043 0.00036 -0.00016 0.00018 0.00011 0.00027 0.00060 0.00053 0.00088 0.00097 0.00001 0.00010 -0.00087 -0.00101 0.00000 -0.00014 -0.00028 -0.00017 -0.00028 -0.00048 -0.00037 -0.00048 -0.00020 -0.00010 -0.00021 0.00000 0.00001 0.00004 -0.00008 -0.00007 -0.00004 -0.00003 -0.00002 0.00001 0.00004 0.00008 -0.00005 -0.00001 -0.00005 -0.00006 0.00009 0.00008 -0.00013 -0.00010 -0.00017 -0.00014 0.00013 0.00010 0.00014 0.00011 3.45457 2.80919 2.79564 1.94916 2.96572 2.93361 2.09789 2.88905 2.92871 2.10045 2.68483 2.67866 2.08912 2.08642 2.09382 2.08791 2.09085 2.08394 2.91476 2.09499 2.11646 2.91662 2.09800 2.09119 2.66785 2.07165 2.67302 2.07227 2.09064 2.09103 2.08807 2.66194 2.06745 2.65758 2.06723 2.03720 1.93639 1.94300 1.90326 1.97006 1.85335 1.95687 1.87890 1.89636 1.96034 1.93820 1.85781 1.94314 1.87912 1.88039 2.11329 2.11156 2.05831 1.92914 1.95506 1.92696 1.88534 1.88608 1.87899 1.93677 1.93959 1.90786 1.87957 1.91354 1.88561 1.93607 1.88179 1.98350 1.90458 1.89612 1.85901 1.96462 1.90577 1.89276 1.91060 1.92697 1.86004 2.12010 2.09344 2.06964 2.12319 2.08452 2.07547 1.93762 1.94250 1.94071 1.87936 1.88011 1.88076 2.07215 2.11025 2.10078 2.06915 2.11072 2.10332 2.07866 2.08107 2.12346 2.75698 -1.33906 0.73692 -1.27554 0.91160 2.98758 -3.08326 -0.99881 1.05749 0.95243 3.03687 -1.19001 3.07978 -1.01464 1.02739 0.88500 3.07375 -1.16740 -1.19980 0.98896 3.03099 0.91602 3.01944 -1.16988 3.07383 -1.10594 0.98793 -1.13482 0.96860 3.06247 1.11148 -2.03678 -1.07457 2.06035 -3.13201 0.00291 3.02077 -1.17147 0.90819 -1.06407 1.02688 3.10654 0.99260 3.08355 -1.11998 3.13832 -0.00042 0.00320 -3.13554 -3.13527 0.00524 -0.00014 3.14037 3.11950 -1.03804 0.98223 1.04877 -3.10877 -1.08851 -0.97147 1.15418 -3.10874 -1.05075 1.04244 3.13949 3.10952 -1.08047 1.01658 1.06713 -3.12287 -1.02582 -0.00311 3.14081 3.13567 -0.00360 -0.00290 3.13930 3.13978 -0.00121 -3.14058 -0.00008 -0.00130 3.13920 -3.13967 0.00302 0.00132 -3.13918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.009037 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.841907e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 3 8 18 4 6 16 5 7 17 10 11 19 20 21 22 23 24 9 25 26 12 27 28 13 29 14 30 31 32 33 15 34 15 35 1.8283 1.4868 1.4795 1.0315 1.5692 1.5523 1.1101 1.5288 1.5499 1.1115 1.4208 1.4175 1.1055 1.1041 1.108 1.1048 1.1064 1.1027 1.5424 1.1086 1.12 1.5434 1.1102 1.1066 1.4117 1.0963 1.4145 1.0966 1.1063 1.1065 1.1049 1.4086 1.094 1.4063 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 8 2 2 2 4 4 6 3 3 3 5 5 7 4 4 10 3 3 3 19 19 20 4 4 4 22 22 23 2 2 2 9 9 25 8 8 8 12 12 27 5 5 13 5 5 14 9 9 9 31 31 32 10 10 15 11 11 15 1 1 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 18 18 4 6 16 6 16 16 5 7 17 7 17 17 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 13 29 29 14 30 30 31 32 33 32 33 33 15 34 34 15 35 35 13 14 14 116.6949 110.917 111.3023 109.0413 112.8656 106.1688 112.1239 107.6772 108.6641 112.3463 111.0596 106.4488 111.2954 107.6632 107.7391 121.0866 120.9839 117.9282 110.5423 112.0115 110.3994 108.0264 108.0627 107.6573 110.9627 111.1104 109.3082 107.6896 109.6551 108.0527 110.9167 107.812 113.6459 109.131 108.6459 106.5206 112.5646 109.1914 108.449 109.4654 110.4061 106.5773 121.4756 119.9524 118.5717 121.6544 119.435 118.9106 111.0181 111.2932 111.1869 107.6806 107.728 107.7647 118.7221 120.9078 120.37 118.5493 120.9338 120.5169 119.0951 119.235 121.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 8 8 8 18 18 18 3 3 3 18 18 18 2 2 2 6 6 6 16 16 16 2 2 2 4 4 4 16 16 16 3 3 7 7 17 17 3 3 3 5 5 5 17 17 17 4 4 11 11 4 4 10 10 2 2 2 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 5 5 30 30 10 10 34 34 11 11 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 6 16 4 6 16 9 25 26 9 25 26 5 7 17 5 7 17 5 7 17 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 13 29 13 29 14 30 14 30 12 27 28 12 27 28 12 27 28 31 32 33 31 32 33 31 32 33 15 34 15 34 15 35 15 35 1 14 1 14 1 13 1 158.0506 -76.6441 42.2953 -73.0833 52.2221 171.1615 -176.6546 -57.2276 60.5945 54.6644 174.0914 -68.0865 176.455 -58.1608 58.8468 50.7193 176.1036 -66.8888 -68.7621 56.6222 173.6298 52.505 173.0315 -67.0081 176.1233 -63.3501 56.6102 -64.975 55.5515 175.5119 63.5162 -116.9172 -61.7392 117.8274 -179.5992 -0.0326 173.0722 -67.1447 52.0151 -60.9574 58.8256 177.9854 56.8567 176.6397 -64.2005 179.7623 -0.0795 0.1827 -179.659 -179.5879 0.3579 -0.0079 179.9379 178.7501 -59.465 56.2937 60.1171 -178.098 -62.3393 -55.6495 66.1354 -178.1059 -60.2036 59.7267 179.8771 178.1671 -61.9026 58.2478 61.1438 -178.9259 -58.7754 -0.1803 179.9503 179.6636 -0.2058 -0.1631 179.8724 179.8908 -0.0737 -179.9349 0.0008 -0.0648 179.8709 -179.8972 0.1672 0.0675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:12,7,6,9,10,11,13,14,8,4,3,5,15,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35ClNCCC3CCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s8;s5;s5;s9;s10;s11;s1s13s14;s3;s4;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.195397 0.000000 6.754131 1.494467 0.000000 6.026432 2.464185 1.561632 0.000000 4.511395 3.816555 2.534731 1.515130 0.000000 6.484702 2.525021 1.537253 2.551216 2.928130 0.000000 6.704257 2.955072 2.553037 1.532708 2.494489 3.909054 0.000000 9.172816 1.495445 2.494522 3.814815 5.014609 3.154896 4.199685 0.000000 10.583500 2.471468 3.831574 4.914832 6.272886 4.503318 5.074787 1.538316 0.000000 3.990635 4.507120 3.111105 2.542207 1.405241 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3.072655 2.780782 2.185347 3.761718 3.018632 5.077807 6.438246 1.096284 3.431813 7.442364 2.162231 3.921843 3.414553 2.494054 3.839957 5.077001 4.458597 3.343597 4.542803 3.572861 2.408120 3.900100 4.656509 5.445527 6.998736 6.414534 0.000000 4.967128 4.828925 3.872802 2.766333 2.177050 3.812525 3.863619 6.210267 7.252937 3.429223 1.096609 8.671978 3.918775 2.168668 3.415605 4.606968 2.334972 4.672491 4.893877 3.653741 3.386470 3.732109 4.550614 4.595581 6.586566 6.462537 7.149486 7.298405 4.344820 0.000000 11.893024 4.194102 5.251728 6.460211 7.695054 5.970522 6.343024 2.836361 2.197949 7.912339 8.879935 1.106301 9.216964 10.072031 10.198784 4.999472 6.837255 4.690208 5.429024 6.806921 6.537731 7.343526 6.292135 5.596922 2.624552 3.128332 3.108051 2.553225 7.215295 8.997228 0.000000 12.018230 4.209143 5.290139 6.649224 7.861704 5.585664 6.907348 2.836932 2.201590 8.250752 8.871690 1.106518 9.516510 10.069317 10.336728 5.293267 6.838431 4.402035 4.851113 6.499355 5.973360 7.916282 7.052442 6.214130 3.182113 2.578320 2.549974 3.116228 7.727337 8.863094 1.786576 0.000000 12.908855 4.682503 6.008252 7.112230 8.491328 6.638183 7.037619 3.528390 2.199051 8.963399 9.527101 1.104936 10.317169 10.819329 11.152394 6.059420 7.223218 4.814575 6.116368 7.621035 6.939665 7.937914 7.234466 6.142600 3.817927 3.787441 2.524056 2.540031 8.407692 9.442001 1.785838 1.786431 0.000000 2.924727 6.638910 5.225521 4.753247 3.463862 5.378127 5.175039 7.408157 8.839040 2.185548 3.916212 9.810555 1.094033 3.445778 2.177013 4.792716 5.592470 7.247011 6.091031 4.532702 6.007578 5.366782 4.660238 6.195452 7.025483 7.590906 9.330662 8.885057 2.498130 5.012767 9.578078 9.978804 10.814489 0.000000 2.928420 6.979870 5.742101 4.751956 3.464515 5.425375 5.713707 8.235958 9.458958 3.919597 2.188213 10.783555 3.447052 1.093924 2.176394 6.170788 4.696296 6.979775 6.428565 4.777421 5.200921 5.476215 6.055563 6.660550 8.438788 8.361806 9.454810 9.551640 5.015716 2.507063 10.992883 10.893278 11.647078 4.345338 0.000000 1.6661694 0.1629916 0.1608723 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7950 LenP2D= 25712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.56D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1020.94215531080 -1021.04466583713 -0.102510526330 -1021.28309030015 -0.238424463022 -1021.28096870057 0.002121599578 -1021.31103939916 -0.030070698583 -1021.31178655958 -0.000747160427 -1021.31182847673 -0.000041917146 -1021.31183439319 -0.000005916465 -1021.31169398537 0.000140407818 -1021.31169414228 -0.000000156904 -1021.31169418046 -0.000000038184 -1021.31169438779 -0.000000207332 -1021.31169439809 -0.000000010300 -1021.31169439837 -0.000000000272 -1021.31169439843 -0.000000000061 -1021.31169439844 -0.000000000009 -1021.31169440 16 1.017561584059e+03 -4.512885520004e+03 1.415595203816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.74086719e-01 -3.03532639e-02 -3.21554850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 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 1 1 1 1 1 -0.043557469 -0.015235274 -0.000473364 0.001043804 -0.017652688 0.011883393 0.001324774 0.010059126 -0.002331765 0.001548887 -0.002145422 0.001043579 0.008901512 0.008260155 -0.005661241 -0.002761439 -0.007695058 0.001682164 0.008883529 0.007977296 0.001748945 -0.003350796 0.014087423 0.002348551 -0.002074140 0.001084477 0.003316430 0.003658715 -0.000883615 0.003691880 0.000695096 0.001843643 -0.001926628 0.006993199 0.000515849 -0.000339783 0.001311884 -0.004016729 0.005884191 -0.003126128 0.003370918 -0.005676771 0.020139851 0.007388375 -0.000354594 0.002418802 0.005308237 -0.004999549 -0.000818446 -0.005206345 0.003527010 -0.000017923 0.003145541 -0.005893231 0.005418584 -0.004696232 -0.000427709 -0.004197702 -0.002410868 0.000527439 0.000446774 0.006761068 -0.005788053 -0.005439064 0.004693452 0.000414311 -0.002326674 -0.005219981 0.005183393 0.002771702 -0.000337211 -0.001231597 0.000551223 0.001888239 -0.002277839 0.001666873 -0.002436832 -0.002632169 -0.001045007 -0.000765877 -0.002426453 -0.002183481 -0.002135497 -0.000207040 0.002036656 -0.001540239 0.003230188 0.002152250 0.002701201 -0.002823754 -0.001400483 -0.001891154 0.006001478 -0.000502441 -0.005347140 -0.004492255 0.005720236 0.002299469 -0.000481362 -0.001913779 -0.002194851 0.001964821 -0.002969377 0.000426542 -0.002002617 0.043557469 0.006639838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.32055984318 -1021.32057209313 -0.000012249955 -1021.32057199729 0.000000095839 -1021.32057216727 -0.000000169976 -1021.32057217522 -0.000000007951 -1021.32057217834 -0.000000003123 -1021.32057217839 -0.000000000050 -1021.32057217838 0.000000000010 -1021.32057218 8 1.016951437875e+03 -4.482783207006e+03 1.400889291065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 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 -100.698156 -13.976021 -9.964043 -9.929210 -9.918996 -9.918819 -9.918794 -9.916332 -9.913720 -9.913693 -9.907533 -9.892354 -9.884478 -9.881013 -9.874542 -9.177180 -7.002867 -6.989237 -6.988946 -0.822652 -0.806037 -0.763299 -0.721453 -0.693532 -0.687239 -0.656074 -0.642707 -0.595988 -0.567494 -0.561087 -0.539684 -0.529368 -0.508452 -0.458648 -0.429762 -0.424753 -0.414429 -0.408196 -0.402593 -0.386247 -0.383295 -0.372812 -0.367362 -0.356256 -0.351538 -0.342578 -0.338382 -0.329220 -0.322454 -0.315202 -0.310110 -0.299771 -0.296275 -0.288604 -0.285699 -0.278263 -0.272162 -0.264590 -0.236528 -0.213505 -0.165797 -0.048713 -0.042024 -0.011329 0.067722 0.082423 0.085943 0.089514 0.093708 0.100611 0.104960 0.123775 0.124926 0.131447 0.135064 0.140611 0.147738 0.151974 0.158680 0.162976 0.167725 0.172194 0.176247 0.180023 0.185757 0.189372 0.197829 0.199372 0.204144 0.213043 0.218416 0.221943 0.228332 0.235248 0.245057 0.255619 0.260807 0.270027 0.280427 0.289223 0.292724 0.299796 0.305362 0.308442 0.321635 0.329844 0.331851 0.334831 0.338805 0.348420 0.363431 0.369002 0.380590 0.386255 0.399374 0.404307 0.413608 0.418155 0.424346 0.436168 0.440308 0.456713 0.462726 0.464417 0.473296 0.484062 0.509431 0.518301 0.537361 0.541199 0.559408 0.587410 0.601484 0.615869 0.631779 0.645731 0.679633 0.696157 0.706067 0.735631 0.746539 0.752199 0.792070 0.815275 0.862316 0.876719 0.893787 0.908359 0.914034 0.942039 0.953731 0.965931 0.975762 0.994067 1.007856 1.022282 1.038343 1.054663 1.059785 1.067834 1.081097 1.088116 1.095141 1.103825 1.134547 1.145111 1.158129 1.170118 1.195260 1.201763 1.211916 1.230976 1.259208 1.322403 1.336833 1.367180 1.417054 1.480190 1.571537 5.879735 5.910329 5.915271 8.807709 22.312812 22.490560 22.525154 22.561169 22.571978 22.610724 22.627115 22.647690 22.656337 22.658860 22.690054 22.710983 22.776401 31.533105 217.708644 137.016907 22.048506 15.956654 15.960171 15.954616 15.955212 15.954806 15.959292 15.953765 15.955462 15.957530 15.958382 15.957855 15.956312 15.956552 21.398074 20.479163 20.497482 20.497466 1.690774 1.865788 2.137140 1.629935 1.538470 1.609452 1.666471 1.582938 1.473955 1.478479 1.441356 1.504476 1.266145 1.306453 1.265012 1.307730 1.277510 1.214112 1.228539 1.157004 1.186071 1.222146 1.120235 1.227977 1.091039 1.216045 1.107936 1.410374 1.122355 1.276614 1.301934 1.242823 1.383486 1.202334 1.224363 1.162267 1.622155 1.483125 2.373170 1.137281 1.636159 1.709883 1.377374 1.566012 2.637552 1.173832 1.167874 1.507363 1.022528 1.184572 1.202974 1.140135 1.105330 1.069275 1.121855 1.077248 1.353184 1.394357 1.180646 1.195324 1.205084 1.220594 1.096011 1.193651 1.046465 1.173025 1.077349 1.266286 1.075962 1.079434 1.070158 1.213997 1.466860 1.397507 1.447337 1.408437 1.427466 1.356173 1.174461 1.353526 1.470794 1.317113 1.411769 1.494606 1.461214 1.489975 1.736227 1.498079 1.529368 1.380525 1.676779 1.883514 2.106181 1.953769 1.640317 2.035516 2.391817 2.014308 1.738964 1.741292 2.191357 2.325853 2.360523 2.134680 1.973637 2.316652 1.790137 2.136207 2.581747 1.924429 1.833651 1.932909 2.207025 2.256376 3.200578 2.749569 2.282937 2.143174 3.148939 2.388995 2.224854 2.518719 2.533578 2.874152 2.645400 3.048007 2.511758 2.773166 3.021061 2.846684 3.012379 3.056111 3.063014 3.081455 2.955956 2.911985 2.596186 2.990672 2.742796 2.723859 3.120185 2.654908 2.645469 2.747351 2.899657 2.689502 2.642954 2.734508 2.702247 2.694182 2.616881 2.642416 2.938616 2.691790 2.770934 2.736856 2.731371 2.944805 3.063429 3.643876 16.519643 16.515871 16.580860 34.857365 57.406794 57.412103 57.409676 57.409825 57.407266 57.397169 57.401295 57.396460 57.381980 57.384076 57.389399 57.390984 57.383804 80.072094 561.914301 1.016951437875D+03 PT1520S 2017-11-11T23:45:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22403 0.97452 1.01050 1.08658 0.92813 1.78390 1.80069 1.80300 0.22883 0.22787 0.22752 0.68278 0.89281 0.92403 0.60938 0.94151 0.97720 1.15935 0.83099 0.82969 0.77533 0.89564 1.06428 1.08659 0.08939 0.30785 0.25915 1.17442 0.81411 0.73183 0.56176 0.79380 0.86827 0.90455 -0.00022 0.06047 0.16216 1.17433 0.81397 0.72152 0.63355 0.85081 0.87199 0.89512 0.04078 0.10067 0.13487 1.17442 0.81393 0.75583 0.40756 0.90228 0.81225 0.85952 -0.14144 0.02187 -0.16493 1.17425 0.81428 0.72382 0.69844 0.92384 0.90373 0.87930 0.23544 0.20414 0.16874 1.17425 0.81429 0.72466 0.70420 0.93930 0.90006 0.86522 0.23550 0.21038 0.15497 1.17435 0.81427 0.73300 0.61084 0.83018 0.86252 0.92832 0.03130 0.12523 0.22154 1.17430 0.81426 0.72489 0.60983 0.85044 0.88620 0.91675 0.06000 0.15342 0.18717 1.17437 0.81401 0.75103 0.54789 0.90947 0.82592 0.88044 0.11663 0.18066 0.18923 1.17440 0.81403 0.75265 0.55926 0.90214 0.83127 0.87690 0.09897 0.24234 0.20462 1.17426 0.81439 0.72476 0.68266 0.88863 0.89764 0.91487 0.17654 0.18897 0.21770 1.17438 0.81407 0.75179 0.53391 0.90298 0.83918 0.87489 0.00056 0.21093 0.13035 1.17438 0.81408 0.75286 0.52136 0.92059 0.82102 0.87444 0.08687 0.12308 0.11971 1.17451 0.81399 0.74983 0.65335 0.75533 0.85958 0.91535 -0.02835 0.14691 0.07264 0.51836 0.28404 0.51653 0.28648 0.50619 0.26161 0.51145 0.26774 0.50940 0.24912 0.50990 0.28969 0.51114 0.27096 0.51225 0.28625 0.50577 0.23954 0.51603 0.28099 0.51379 0.31653 0.51378 0.30012 0.51220 0.27015 0.51595 0.24876 0.51581 0.24665 0.51051 0.28004 0.51057 0.28135 0.51109 0.26900 0.51211 0.23633 0.51199 0.23557 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl 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 H H H H H -0.067115 -0.298247 -0.071146 -0.237618 0.558719 -0.725987 -0.722840 -0.331545 -0.377278 -0.389651 -0.456582 -0.680420 -0.233029 -0.208394 -0.113132 0.197606 0.196993 0.232200 0.220806 0.241475 0.200413 0.217899 0.201493 0.254691 0.202980 0.169674 0.186102 0.217648 0.235290 0.237544 0.209451 0.208088 0.219905 0.251561 0.252444 0.00000 1.17299782e+00 3.80235171e-02 -3.12631748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9815 0.0966 -0.7946 3.0871 -111.1486 -100.3399 -95.1626 -3.8031 -0.5816 -5.9123 -8.9316 1.8771 7.0545 -3.8031 -0.5816 -5.9123 160.4497 20.0430 4.4805 21.5115 18.6660 -12.9001 16.5658 7.0987 -0.0572 8.2129 -8197.4453 -616.6212 -506.3949 -148.1098 20.7181 -97.1098 -25.5352 -2.3523 -47.8494 -1427.6726 -1349.3435 -177.3444 -49.4766 -10.1076 -31.3742 0 -1021.3205722 7.001E-9 2.346E-5 -6.6403908,1.3955648,5.244826,-2.8275468,-0.4324012,-4.3956789 C01 [X(C13H20Cl1N1)] 1.1729978 0.0380235 -0.3126317 @ 0.000030266 0.000010929 -0.000001318 -0.000033710 -0.000065545 -0.000015543 0.000090957 -0.000000512 -0.000009956 -0.000033842 0.000068888 0.000072795 0.000005482 -0.000006934 -0.000014095 -0.000035896 -0.000000209 -0.000010406 0.000017297 -0.000043065 -0.000046000 -0.000021036 0.000057860 0.000008039 0.000007521 -0.000017059 0.000002958 -0.000006627 -0.000012335 0.000011928 -0.000016226 -0.000019202 -0.000022991 -0.000004997 0.000011884 -0.000011981 0.000036532 0.000015421 -0.000013588 0.000051288 0.000015494 0.000009704 -0.000093020 -0.000032844 0.000010671 -0.000032073 -0.000000732 0.000007244 0.000000831 0.000000074 0.000008116 0.000013394 0.000026022 -0.000001434 0.000005344 0.000002790 0.000000110 -0.000004274 -0.000001169 -0.000003955 -0.000002222 0.000011842 -0.000011619 -0.000001181 0.000005764 0.000010332 0.000015216 -0.000002230 0.000014997 0.000007721 -0.000000361 0.000020138 0.000008201 -0.000008795 -0.000003010 0.000004668 -0.000008827 -0.000009106 -0.000000154 0.000004042 -0.000006540 -0.000002684 -0.000004300 -0.000000056 0.000001861 0.000002647 -0.000000890 -0.000001526 0.000012226 0.000011130 0.000000610 -0.000009008 0.000002423 0.000002090 -0.000007683 -0.000012707 0.000009457 -0.000004020 -0.000004460 -0.000007043 -0.000008997 0.000006175 -0.000012224 0.000007946 0.000002894 205.59879999999993 AuxInfo=1/0/N:12,7,6,9,10,11,13,14,8,4,3,5,15,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35ClNCCC3CCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s8;s5;s5;s9;s10;s11;s1s13s14;s3;s4;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000209672 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.59879999999993 0 1 AuxInfo=1/0/N:12,7,6,9,10,11,13,14,8,4,3,5,15,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35ClNCCC3CCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s8;s5;s5;s9;s10;s11;s1s13s14;s3;s4;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19157.inp" -scrdir="/scratch/" chk=000209672-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 000209672 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 35 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 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000153 0.000049 0.098220 0.029248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.106421e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.6219278179 198 452 198 61 61 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:12,7,6,9,10,11,13,14,8,4,3,5,15,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35ClNCCC3CCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s8;s5;s5;s9;s10;s11;s1s13s14;s3;s4;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.382320 0.000000 6.942261 1.486798 0.000000 6.187604 2.489043 1.569210 0.000000 4.658863 3.858410 2.573652 1.528754 0.000000 6.694953 2.532566 1.552318 2.589767 2.995518 0.000000 6.899513 2.956542 2.571523 1.549948 2.541755 3.957118 0.000000 9.392649 1.479512 2.525063 3.831244 5.069566 3.241545 4.146574 0.000000 10.798951 2.489473 3.865385 4.929019 6.321352 4.610577 4.983635 1.542430 0.000000 4.110663 4.572145 3.191481 2.568778 1.420767 3.617689 3.143885 5.524330 6.888216 0.000000 4.111621 4.845237 3.651243 2.564642 1.417467 3.652402 3.627775 6.142613 7.332166 2.431926 0.000000 11.931348 3.869241 5.088076 6.300244 7.609299 5.681745 6.328966 2.566781 1.543449 8.011478 8.680764 0.000000 2.798441 5.931201 4.502722 3.873307 2.471066 4.631535 4.455488 6.850885 8.255432 1.411746 2.822200 9.339536 0.000000 2.798494 6.150212 4.846968 3.873892 2.472735 4.663814 4.814866 7.367656 8.636934 2.825686 1.414492 9.929397 2.458035 0.000000 1.828258 6.584864 5.168166 4.359348 2.830607 5.057809 5.126837 7.649803 9.020341 2.426628 2.424826 10.200535 1.408616 1.406294 0.000000 6.906005 2.088603 1.110149 2.180096 2.867480 2.178326 2.755945 2.617939 4.060649 2.967931 4.152116 5.069158 4.270566 5.176584 5.199678 0.000000 6.609629 2.678390 2.164648 1.111531 2.145640 2.845124 2.165103 4.143978 5.037548 3.455055 2.600411 6.506764 4.616683 4.013817 4.813574 3.070756 0.000000 8.698021 1.031499 2.090362 2.810638 4.183632 2.707151 3.446552 2.088489 2.679808 5.130619 4.915968 4.136452 6.438914 6.271315 6.903565 2.962986 2.572954 0.000000 7.535066 2.749924 2.199122 3.548891 4.043410 1.105491 4.764798 2.933260 4.288626 4.488608 4.740458 5.124965 5.466831 5.682408 5.978450 2.554611 3.816313 2.949617 0.000000 5.751609 3.489923 2.216613 2.892204 2.705430 1.104076 4.294429 4.173771 5.617959 3.058422 3.255300 6.623247 3.828325 3.994005 4.218953 2.514921 3.303263 3.755982 1.787877 0.000000 6.910831 2.859266 2.199180 2.815751 3.258898 1.108000 4.275145 3.757283 4.904312 4.196869 3.538339 6.083104 5.137272 4.613991 5.292258 3.102268 2.625771 2.619757 1.791464 1.785713 0.000000 6.782775 3.924169 3.536110 2.201885 2.813997 4.781261 1.104841 5.185401 5.911817 3.488182 3.582286 7.300142 4.606914 4.680527 5.087564 3.800735 2.491386 4.243291 5.684060 5.028869 4.942758 0.000000 6.759999 3.429008 2.889205 2.204966 2.800082 4.291633 1.106444 4.346417 5.287181 2.863843 4.070008 6.465995 4.141397 5.061762 5.066785 2.625564 3.098207 4.143293 5.006428 4.475065 4.841062 1.785440 0.000000 7.973880 2.522969 2.737574 2.179137 3.489207 4.218028 1.102732 3.609337 4.165434 4.144814 4.529660 5.533887 5.500635 5.801476 6.183496 2.991203 2.514337 2.976012 4.864226 4.790427 4.486911 1.804519 1.787859 0.000000 9.274796 2.102714 2.746560 4.004401 5.116636 3.652882 4.085444 1.108603 2.174602 5.299055 6.346675 2.807311 6.607835 7.486503 7.574620 2.375618 4.570736 2.977627 3.376536 4.389152 4.393217 5.170726 3.998887 3.627418 0.000000 9.474025 2.184587 2.867277 4.357481 5.414099 3.025094 4.965152 1.119951 2.176688 5.830353 6.390131 2.768491 7.055356 7.533651 7.801941 2.972891 4.634646 2.558512 2.361143 3.930188 3.550027 6.008897 5.151032 4.569416 1.785890 0.000000 11.052481 2.732940 4.155780 5.131341 6.546734 4.688573 5.354483 2.176570 1.110201 7.299904 7.386208 2.181011 8.649536 8.727123 9.266426 4.606310 5.002695 2.484185 4.385086 5.768795 4.733542 6.193349 5.848261 4.534679 3.089917 2.541141 0.000000 10.898577 2.694838 4.090198 4.868673 6.329301 5.122870 4.592756 2.164243 1.106598 6.899312 7.379080 2.190398 8.302471 8.712732 9.094996 4.250305 4.986019 2.950652 4.999504 6.094719 5.410244 5.432432 4.894767 3.635291 2.503478 3.085493 1.777114 0.000000 4.960664 4.336901 3.072655 2.780782 2.185347 3.761718 3.018632 5.077807 6.438247 1.096284 3.431812 7.442365 2.162230 3.921842 3.414553 2.494054 3.839956 5.077000 4.458596 3.343597 4.542803 3.572861 2.408120 3.900100 4.656509 5.445528 6.998737 6.414534 0.000000 4.967127 4.828925 3.872801 2.766333 2.177049 3.812524 3.863619 6.210267 7.252937 3.429222 1.096608 8.671978 3.918775 2.168668 3.415605 4.606967 2.334972 4.672490 4.893876 3.653740 3.386470 3.732109 4.550615 4.595581 6.586565 6.462537 7.149487 7.298404 4.344819 0.000000 11.893024 4.194102 5.251728 6.460212 7.695054 5.970522 6.343024 2.836361 2.197949 7.912339 8.879935 1.106302 9.216964 10.072031 10.198785 4.999472 6.837255 4.690209 5.429024 6.806921 6.537731 7.343527 6.292134 5.596923 2.624553 3.128332 3.108051 2.553226 7.215295 8.997228 0.000000 12.018229 4.209143 5.290138 6.649225 7.861704 5.585664 6.907349 2.836931 2.201590 8.250752 8.871689 1.106518 9.516509 10.069317 10.336728 5.293266 6.838430 4.402035 4.851113 6.499355 5.973360 7.916282 7.052441 6.214130 3.182113 2.578320 2.549974 3.116228 7.727337 8.863094 1.786576 0.000000 12.908855 4.682504 6.008252 7.112231 8.491329 6.638183 7.037619 3.528390 2.199051 8.963399 9.527101 1.104936 10.317169 10.819329 11.152394 6.059420 7.223219 4.814575 6.116368 7.621035 6.939665 7.937915 7.234466 6.142600 3.817928 3.787441 2.524056 2.540031 8.407693 9.442001 1.785839 1.786431 0.000000 2.924727 6.638909 5.225521 4.753246 3.463862 5.378127 5.175038 7.408157 8.839040 2.185548 3.916212 9.810555 1.094033 3.445778 2.177012 4.792716 5.592469 7.247010 6.091030 4.532702 6.007578 5.366782 4.660238 6.195451 7.025482 7.590906 9.330663 8.885056 2.498130 5.012766 9.578078 9.978803 10.814489 0.000000 2.928419 6.979869 5.742101 4.751955 3.464515 5.425375 5.713706 8.235958 9.458958 3.919597 2.188213 10.783556 3.447053 1.093925 2.176394 6.170788 4.696296 6.979774 6.428564 4.777421 5.200921 5.476214 6.055563 6.660550 8.438787 8.361806 9.454811 9.551640 5.015716 2.507063 10.992883 10.893277 11.647078 4.345338 0.000000 C13H20ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:12,7,6,9,10,11,13,14,8,4,3,5,15,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35ClNCCC3CCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s8;s5;s5;s9;s10;s11;s1s13s14;s3;s4;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6661692 0.1629916 0.1608723 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= 9045 NPrTT= 44330 LenC2= 7950 LenP2D= 25712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.56D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 187 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1020.97472692631 -1021.06770233654 -0.092975410235 -1021.29423380596 -0.226531469417 -1021.28824048799 0.005993317972 -1021.31908954627 -0.030849058277 -1021.32034572675 -0.001256180486 -1021.32038232596 -0.000036599213 -1021.32039096751 -0.000008641542 -1021.32057514966 -0.000184182152 -1021.32057526754 -0.000000117881 -1021.32057535564 -0.000000088101 -1021.32057543958 -0.000000083936 -1021.32057544296 -0.000000003380 -1021.32057544341 -0.000000000449 -1021.32057544344 -0.000000000032 -1021.32057544347 -0.000000000028 -1021.32057544 16 1.016951297247e+03 -4.482782921115e+03 1.400889120606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025026. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 2.93D+02 9.89D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 6.89D+01 2.16D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 4.60D-01 1.01D-01. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 4.26D-04 3.09D-03. 52 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 5.26D-08 2.28D-05. 5 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 5.89D-12 2.50D-07. 1 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 1.25D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.438 -14.125 113.616 2.104 8.072 133.873 333.965 -35.343 182.339 3.226 31.452 264.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2054.800S 2017-11-11T23:54:40.000+01:00 -100.69816 -13.97601 -9.96404 -9.92921 -9.91900 -9.91883 -9.91879 -9.91633 -9.91373 -9.91370 -9.90754 -9.89235 -9.88448 -9.88102 -9.87455 -9.17719 -7.00287 -6.98925 -6.98896 -0.82265 -0.80604 -0.76330 -0.72146 -0.69353 -0.68724 -0.65608 -0.64271 -0.59599 -0.56749 -0.56109 -0.53968 -0.52937 -0.50845 -0.45865 -0.42976 -0.42475 -0.41443 -0.40820 -0.40260 -0.38625 -0.38330 -0.37282 -0.36736 -0.35626 -0.35154 -0.34258 -0.33838 -0.32922 -0.32246 -0.31520 -0.31011 -0.29977 -0.29628 -0.28860 -0.28570 -0.27827 -0.27216 -0.26459 -0.23653 -0.21351 -0.16580 -0.04871 -0.04202 -0.01133 0.06772 0.08242 0.08594 0.08951 0.09370 0.10061 0.10496 0.12377 0.12492 0.13145 0.13506 0.14061 0.14774 0.15197 0.15868 0.16297 0.16773 0.17219 0.17625 0.18002 0.18576 0.18936 0.19782 0.19936 0.20414 0.21305 0.21841 0.22194 0.22833 0.23524 0.24505 0.25561 0.26082 0.27002 0.28042 0.28923 0.29273 0.29980 0.30536 0.30844 0.32163 0.32984 0.33185 0.33483 0.33882 0.34842 0.36343 0.36901 0.38059 0.38626 0.39937 0.40430 0.41362 0.41815 0.42435 0.43616 0.44031 0.45670 0.46271 0.46439 0.47329 0.48405 0.50941 0.51829 0.53731 0.54118 0.55939 0.58739 0.60147 0.61586 0.63177 0.64573 0.67962 0.69614 0.70603 0.73565 0.74651 0.75219 0.79206 0.81527 0.86231 0.87672 0.89377 0.90835 0.91402 0.94204 0.95373 0.96593 0.97576 0.99408 1.00785 1.02228 1.03834 1.05467 1.05978 1.06784 1.08110 1.08811 1.09514 1.10382 1.13455 1.14511 1.15813 1.17012 1.19526 1.20176 1.21191 1.23096 1.25921 1.32242 1.33683 1.36718 1.41703 1.48018 1.57152 5.87975 5.91034 5.91529 8.80771 22.31281 22.49056 22.52516 22.56117 22.57198 22.61073 22.62711 22.64769 22.65634 22.65886 22.69005 22.71098 22.77640 31.53311 217.70864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl 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 H H H H H -0.067140 -0.298276 -0.070768 -0.237843 0.558573 -0.726159 -0.722827 -0.331575 -0.377262 -0.389608 -0.456449 -0.680394 -0.232975 -0.208455 -0.113097 0.197534 0.197022 0.232190 0.220814 0.241519 0.200450 0.217909 0.201505 0.254707 0.202991 0.169662 0.186095 0.217642 0.235291 0.237504 0.209441 0.208073 0.219900 0.251552 0.252456 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 Cl N C C C C C C C C C C C C C -0.067140 -0.066086 0.126765 -0.040821 0.558573 -0.063376 -0.048706 0.041077 0.026475 -0.154318 -0.218945 -0.042980 0.018577 0.044001 -0.113097 0.00000 -1.17348742e+00 -9.69405865e-02 2.98068080e-01 2.26438155e+02 -1.41248910e+01 1.13615871e+02 2.10378337e+00 8.07193099e+00 1.33873092e+02 -11.7770 -7.0734 -0.0017 0.0012 0.0013 5.5387 26.2106 30.8938 48.7962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1215 30.8566 48.7716 51.8990 64.8496 111.0929 136.2686 152.3139 172.3405 210.2857 218.1991 222.7854 225.5436 249.7367 286.3163 314.0068 341.5586 368.3448 409.3001 417.4725 445.8091 463.6699 518.9884 539.8265 626.1461 650.4004 668.8315 723.0341 757.3061 774.5133 825.2054 827.6832 838.6443 884.1106 900.7898 908.8469 947.7083 962.6944 968.8867 995.6135 1002.2087 1035.6492 1054.7105 1072.8292 1077.8361 1093.4116 1109.1355 1113.3316 1128.6336 1163.1391 1169.8180 1184.8376 1211.7990 1227.1123 1263.9097 1280.4644 1284.0560 1293.3883 1306.4079 1313.8645 1335.1546 1369.7245 1377.6171 1378.4702 1382.6313 1391.0401 1399.4203 1448.8751 1463.5866 1466.0427 1472.2387 1477.1917 1478.5363 1479.3654 1482.7077 1484.3471 1494.4061 1585.6526 1597.8916 2852.8436 2953.4976 2968.5359 2969.0975 2975.1911 2978.8561 2982.5522 2995.8253 3034.8478 3062.5571 3071.4727 3071.8410 3077.0155 3080.1313 3097.8170 3127.5922 3129.8239 3165.1850 3168.4304 3408.8888 4.0390 4.4493 1.9089 3.3914 2.9121 2.9131 2.6990 4.4087 4.3282 1.3229 1.4702 1.2690 1.4529 2.4005 3.2659 3.0206 4.3717 3.7390 2.8711 3.3821 3.1466 3.3393 2.9571 2.7511 6.9528 4.0465 1.5907 3.1882 1.0815 3.2599 1.7659 1.2760 1.7498 1.2687 1.7548 1.5418 1.3707 1.3590 1.2920 3.1268 2.7187 2.4153 2.4895 2.6802 1.7885 2.2231 1.7329 2.1679 2.3705 2.3586 1.8852 1.1203 2.0165 1.3855 1.4126 1.1793 1.4130 1.2007 1.4389 1.4035 1.3976 1.3287 1.3576 4.0161 1.2526 1.2190 2.2997 1.1993 1.1172 1.0537 1.0622 1.7284 1.0664 1.1612 1.0674 1.0633 1.0843 7.2064 6.2986 1.0706 1.0821 1.0641 1.0389 1.0366 1.0431 1.0759 1.0838 1.0987 1.0984 1.1005 1.0987 1.0991 1.0991 1.1000 1.0894 1.0890 1.0951 1.0961 1.0733 0.0016 0.0025 0.0027 0.0054 0.0072 0.0212 0.0295 0.0603 0.0757 0.0345 0.0412 0.0371 0.0435 0.0882 0.1577 0.1755 0.3005 0.2989 0.2834 0.3473 0.3685 0.4230 0.4693 0.4724 1.6060 1.0085 0.4192 0.9820 0.3654 1.1522 0.7085 0.5150 0.7251 0.5843 0.8389 0.7503 0.7253 0.7421 0.7146 1.8261 1.6089 1.5263 1.6317 1.8175 1.2241 1.5660 1.2560 1.5832 1.7791 1.8800 1.5200 0.9266 1.7446 1.2292 1.3296 1.1392 1.3727 1.1834 1.4469 1.4274 1.4679 1.4688 1.5180 4.4963 1.4109 1.3898 2.6534 1.4833 1.4101 1.3343 1.3564 2.2222 1.3735 1.4973 1.3825 1.3803 1.4268 10.6755 9.4752 5.1335 5.5613 5.5251 5.3958 5.4063 5.4536 5.6389 5.7312 5.9622 6.0698 6.1170 6.1083 6.1314 6.1434 6.2192 6.2787 6.2853 6.4640 6.4829 7.3488 0.1135 0.1480 0.4570 0.0881 0.5133 0.6326 1.0737 0.6764 0.1791 0.7064 0.3733 0.1310 0.0140 1.4938 0.1576 1.8482 0.5732 1.3834 0.0962 12.3204 3.1750 5.8890 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