Gaussian 09 GINC-KIMIK2020 CBGUSER 000215028 EM64L-G09RevD.01 24-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 311.72399999999976 0 1 AuxInfo=1/0/N:21,22,16,19,20,17,10,11,6,7,8,15,12,18,9,5,14,13,1,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:41ClSNNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s4s6;s4s7;s8;s2s9;s2s12;s9;s12;s13;s1s15;s14;s17s18;s16;s19s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s4;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3183.inp" -scrdir="/scratch/" chk=000215028.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 000215028 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 20 21 21 22 18 13 14 5 6 7 10 11 34 8 9 23 10 24 25 11 26 27 12 28 29 13 15 30 31 32 33 14 16 17 19 18 35 21 36 20 37 20 22 38 39 22 40 41 1.7262 1.7502 1.7558 1.5046 1.5033 1.5032 1.4958 1.496 1.0266 1.5513 1.5172 1.1276 1.5421 1.1119 1.1103 1.5421 1.1113 1.1115 1.4996 1.1105 1.1142 1.3976 1.4069 1.1129 1.1108 1.111 1.1129 1.396 1.4116 1.4057 1.4068 1.3925 1.0903 1.3922 1.0888 1.3942 1.0936 1.3986 1.3927 1.0923 1.0897 1.4015 1.0884 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 5 5 6 10 10 11 3 3 3 8 8 9 3 3 3 10 10 24 3 3 3 11 11 26 5 5 5 12 12 28 5 5 13 4 4 4 6 6 30 4 4 4 7 7 32 8 8 14 2 2 9 2 2 12 9 9 18 12 12 21 13 13 20 1 1 15 14 14 22 17 17 18 16 16 22 19 19 21 2 3 3 3 4 4 4 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 6 7 7 11 34 34 8 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 15 15 6 30 31 30 31 31 7 32 33 32 33 33 14 16 16 9 17 17 12 19 19 18 35 35 21 36 36 20 37 37 15 20 20 22 38 38 18 39 39 22 40 40 21 41 41 114.9121 110.7576 111.5 109.0199 110.2372 109.2003 109.1777 111.9015 111.0147 110.5419 108.0311 106.7899 108.3925 109.0193 112.6797 108.9226 109.5914 108.8282 107.7248 109.075 108.9353 112.7192 108.6945 109.7301 107.6017 115.7617 108.2044 109.1231 110.0123 108.6681 104.474 122.7609 118.1789 119.0088 109.5896 113.0186 107.8865 109.1942 109.4758 107.6062 109.8113 107.8426 112.9642 109.3871 109.159 107.5985 123.9236 117.751 118.3195 126.3911 112.438 120.9624 128.6479 110.4405 120.9107 119.3242 120.5117 120.1638 121.0492 119.5255 119.4253 120.1464 120.5244 119.3289 119.0024 118.9022 122.0952 119.9701 120.6831 119.3467 118.4583 120.8447 120.6964 119.9376 120.1355 119.9269 119.808 120.1006 120.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 14 14 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 34 34 34 10 10 10 34 34 34 3 3 3 9 9 9 23 23 23 3 3 8 8 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 28 28 29 29 5 5 15 15 5 5 13 13 8 8 16 16 8 8 14 14 2 2 9 9 2 2 12 12 9 9 35 35 12 12 36 36 13 13 37 37 1 1 15 15 14 14 38 38 16 16 40 40 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 17 12 19 8 9 23 8 9 23 10 24 25 10 24 25 11 26 27 11 26 27 6 30 31 6 30 31 7 32 33 7 32 33 12 28 29 12 28 29 12 28 29 13 15 13 15 13 15 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 14 16 14 16 14 16 2 17 2 17 18 35 18 35 2 19 2 19 21 36 21 36 20 37 20 37 22 38 22 38 1 20 1 20 22 40 22 40 18 39 18 39 17 39 17 39 21 41 21 41 19 41 19 41 -35.8705 149.3762 5.3417 -174.312 66.3888 -172.8259 -52.5005 -172.0181 -51.2328 69.0925 -175.5214 62.5782 -56.8987 61.4383 -60.4622 -179.939 176.2708 57.7697 -61.5862 -61.1338 -179.6349 61.0092 58.9386 -63.0909 178.0638 178.8803 56.8507 -61.9945 -58.7354 -177.8539 63.3722 -178.6907 62.1908 -56.5831 28.3598 -95.6076 151.2819 -94.1425 141.8902 28.7796 149.446 25.4787 -87.6319 -62.9789 119.6561 60.0647 -117.3002 175.4292 -1.9358 -60.165 64.1245 -178.3059 63.5865 -172.124 -54.5544 -178.8468 -54.5573 63.0123 59.6487 177.8147 -64.6965 178.3005 -63.5336 53.9552 -64.2797 53.8862 171.3751 48.782 -132.1163 171.8028 -9.0955 -74.3795 104.7222 8.8286 -176.8281 -173.8274 0.516 177.5587 -2.68 0.0924 179.8537 0.2774 179.8992 -178.8196 0.8023 -179.5378 0.3825 -0.3845 179.5358 174.29 -5.8884 -0.7854 179.0361 179.0525 -0.8222 -0.6322 179.4931 179.7204 -0.4479 -0.0417 179.79 -0.2072 179.8427 179.8724 -0.0777 0.4278 -179.8378 -179.3959 0.3385 -179.983 0.2822 0.1852 -179.5496 0.024 -179.8605 179.9003 0.0158 0.389 -179.7265 -179.6609 0.2237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 14153 LenP2D= 44539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.41D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00499 0.00666 0.00694 0.00773 0.00988 0.01061 0.01266 0.01461 0.01614 0.01805 0.01879 0.01972 0.02053 0.02066 0.02076 0.02084 0.02084 0.02095 0.02124 0.02133 0.02135 0.02152 0.02153 0.02157 0.02180 0.02563 0.03895 0.04405 0.04532 0.04813 0.05160 0.05318 0.05362 0.05655 0.06118 0.06215 0.06247 0.07014 0.07154 0.08539 0.08581 0.08618 0.08838 0.08884 0.09204 0.10232 0.10758 0.11784 0.12384 0.14550 0.15511 0.15742 0.15980 0.15997 0.15999 0.16000 0.16003 0.16090 0.16152 0.16609 0.18689 0.19301 0.21373 0.21995 0.22490 0.22756 0.23021 0.23983 0.24345 0.24592 0.24996 0.25331 0.26418 0.26729 0.27217 0.28523 0.29702 0.29952 0.30402 0.30951 0.31454 0.31747 0.32161 0.32237 0.32304 0.32354 0.32415 0.32453 0.32485 0.32496 0.32512 0.32544 0.32742 0.32931 0.33744 0.34411 0.34562 0.34809 0.34883 0.34976 0.35017 0.35086 0.35541 0.40267 0.41001 0.41397 0.41900 0.43327 0.44226 0.45204 0.45634 0.45918 0.46221 0.46567 0.47263 0.49681 RFO step: Lambda=-3.65864494D-08. 1 2 0.00090771 0.00000041 0.00000334 0.00000334 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.44850 3.46299 3.48266 2.81020 2.81301 2.81412 2.79456 2.79610 1.94261 2.95766 2.88667 2.12309 2.90834 2.11709 2.08397 2.90554 2.08483 2.11535 2.87997 2.08911 2.09337 2.68426 2.67849 2.11174 2.08945 2.08899 2.11193 2.68391 2.69003 2.67999 2.68533 2.65628 2.06889 2.66222 2.07416 2.66568 2.06939 2.65744 2.66028 2.07177 2.06633 2.67051 2.06941 2.06974 1.94892 1.96122 1.96990 1.92335 1.94075 1.96636 1.96765 1.95997 1.96472 1.91977 1.92092 1.84414 1.84705 1.92826 1.93673 1.90904 1.89971 1.89408 1.89522 1.92508 1.90321 1.94148 1.90455 1.89929 1.88958 2.05557 1.89571 1.86478 1.87577 1.91799 1.84297 2.15406 2.06324 2.06442 1.90860 1.96942 1.90645 1.88219 1.90496 1.89126 1.90693 1.90547 1.96858 1.90651 1.88227 1.89324 2.19870 2.03981 2.04415 2.19854 1.98170 2.09851 2.24789 1.93194 2.10292 2.10534 2.08258 2.09516 2.14314 2.05787 2.08218 2.11523 2.08483 2.08305 2.07850 2.08282 2.12187 2.11262 2.08331 2.08722 2.06067 2.10857 2.11382 2.07897 2.09897 2.10524 2.08454 2.09035 2.10828 -0.71456 2.52869 0.25627 -2.91713 1.03703 -3.06650 -1.01143 -3.05810 -0.87844 1.17663 -3.06447 1.10995 -0.98059 1.00545 -1.10331 3.08934 3.06420 0.97303 -1.10974 -1.01057 -3.10175 1.09867 1.03157 -1.06317 3.11527 -3.02324 1.16520 -0.93954 -1.03756 -3.12156 1.05561 3.01796 0.93396 -1.17206 0.64146 -1.49447 2.80817 -1.56210 2.58515 0.60461 2.73446 0.59853 -1.38201 -1.11297 2.08780 1.08791 -1.99451 3.07268 -0.00974 -1.00702 1.14045 -3.09164 1.12365 -3.01205 -0.96097 -3.09993 -0.95245 1.09863 1.01750 3.10086 -1.12798 3.10786 -1.09196 0.96238 -1.11678 0.96658 3.02092 0.75946 -2.41809 2.90552 -0.27204 -1.38043 1.72520 0.14607 -3.10341 -3.05473 -0.02103 3.11128 -0.04594 0.02577 -3.13145 -0.06402 3.11211 3.11362 0.00656 -3.11082 0.02866 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0.00007 0.00007 0.00013 0.00007 0.00006 0.00012 0.00006 0.00005 -0.00066 -0.00074 -0.00059 -0.00068 -0.00073 -0.00082 -0.00051 -0.00041 -0.00026 -0.00016 0.00034 0.00031 0.00010 0.00008 0.00033 -0.00008 0.00041 0.00000 0.00006 0.00004 -0.00001 -0.00003 0.00019 0.00014 0.00010 0.00005 -0.00035 -0.00030 -0.00001 0.00004 0.00005 0.00001 0.00008 0.00004 0.00003 -0.00006 0.00005 -0.00004 0.00002 0.00004 0.00007 0.00008 -0.00011 -0.00013 -0.00008 -0.00009 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00005 0.00006 3.44861 3.46296 3.48269 2.81043 2.81312 2.81422 2.79461 2.79612 1.94261 2.95744 2.88663 2.12309 2.90834 2.11706 2.08396 2.90548 2.08482 2.11535 2.87996 2.08913 2.09341 2.68413 2.67857 2.11172 2.08948 2.08902 2.11190 2.68384 2.69007 2.68002 2.68531 2.65622 2.06887 2.66222 2.07415 2.66570 2.06938 2.65746 2.66030 2.07176 2.06632 2.67051 2.06941 2.06973 1.94895 1.96122 1.96955 1.92322 1.94065 1.96623 1.96746 1.96001 1.96452 1.91973 1.92103 1.84416 1.84714 1.92831 1.93674 1.90900 1.89965 1.89408 1.89526 1.92520 1.90317 1.94141 1.90450 1.89933 1.88958 2.05571 1.89568 1.86477 1.87577 1.91798 1.84286 2.15403 2.06329 2.06442 1.90863 1.96942 1.90642 1.88221 1.90498 1.89121 1.90689 1.90547 1.96858 1.90646 1.88241 1.89319 2.19875 2.03978 2.04412 2.19853 1.98162 2.09860 2.24789 1.93187 2.10301 2.10525 2.08263 2.09520 2.14311 2.05792 2.08215 2.11517 2.08489 2.08306 2.07846 2.08275 2.12197 2.11257 2.08338 2.08720 2.06063 2.10861 2.11382 2.07901 2.09893 2.10524 2.08452 2.09036 2.10828 -0.71436 2.52878 0.25631 -2.91672 1.03648 -3.06702 -1.01199 -3.05909 -0.87941 1.17561 -3.06517 1.10929 -0.98128 1.00531 -1.10341 3.08920 3.06463 0.97347 -1.10923 -1.01052 -3.10167 1.09881 1.03167 -1.06313 3.11540 -3.02359 1.16480 -0.93986 -1.03765 -3.12157 1.05566 3.01827 0.93435 -1.17160 0.64160 -1.49441 2.80839 -1.56181 2.58537 0.60498 2.73458 0.59858 -1.38181 -1.11254 2.08797 1.08832 -1.99434 3.07320 -0.00947 -1.00707 1.14044 -3.09169 1.12361 -3.01206 -0.96101 -3.09996 -0.95245 1.09861 1.01763 3.10093 -1.12791 3.10799 -1.09190 0.96244 -1.11666 0.96664 3.02098 0.75881 -2.41883 2.90493 -0.27271 -1.38117 1.72438 0.14556 -3.10382 -3.05499 -0.02119 3.11162 -0.04563 0.02587 -3.13137 -0.06369 3.11203 3.11403 0.00657 -3.11075 0.02870 -0.00193 3.13752 3.04732 -0.10686 0.00084 3.12985 -3.11778 0.03331 -0.00462 -3.13672 3.13352 -0.01025 0.00770 -3.13608 -0.00477 3.13786 3.13898 -0.00157 0.01501 3.13996 -3.11401 0.01094 3.12902 0.00412 -0.01039 -3.13528 -0.00226 -3.13799 3.12982 -0.00592 0.00681 -3.14070 -3.13583 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.003726 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.935900e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 20 21 21 22 18 13 14 5 6 7 10 11 34 8 9 23 10 24 25 11 26 27 12 28 29 13 15 30 31 32 33 14 16 17 19 18 35 21 36 20 37 20 22 38 39 22 40 41 1.8249 1.8325 1.8429 1.4871 1.4886 1.4892 1.4788 1.4796 1.028 1.5651 1.5276 1.1235 1.539 1.1203 1.1028 1.5375 1.1032 1.1194 1.524 1.1055 1.1078 1.4204 1.4174 1.1175 1.1057 1.1054 1.1176 1.4203 1.4235 1.4182 1.421 1.4056 1.0948 1.4088 1.0976 1.4106 1.0951 1.4063 1.4078 1.0963 1.0935 1.4132 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 5 5 6 10 10 11 3 3 3 8 8 9 3 3 3 10 10 24 3 3 3 11 11 26 5 5 5 12 12 28 5 5 13 4 4 4 6 6 30 4 4 4 7 7 32 8 8 14 2 2 9 2 2 12 9 9 18 12 12 21 13 13 20 1 1 15 14 14 22 17 17 18 16 16 22 19 19 21 2 3 3 3 4 4 4 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 6 7 7 11 34 34 8 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 15 15 6 30 31 30 31 31 7 32 33 32 33 33 14 16 16 9 17 17 12 19 19 18 35 35 21 36 36 20 37 37 15 20 20 22 38 38 18 39 39 22 40 40 21 41 41 111.6648 112.3697 112.8668 110.1998 111.1968 112.6642 112.738 112.2978 112.57 109.9949 110.0607 105.6617 105.8279 110.4809 110.9665 109.3797 108.8456 108.523 108.5878 110.2989 109.0457 111.2388 109.1228 108.8211 108.2652 117.7755 108.616 106.8443 107.474 109.8928 105.5946 123.4186 118.2149 118.2828 109.3547 112.8395 109.2315 107.8413 109.146 108.361 109.259 109.1755 112.7913 109.2348 107.8461 108.4746 125.9762 116.8723 117.1214 125.9669 113.5432 120.2356 128.7949 110.6923 120.4883 120.6271 119.323 120.0439 122.7928 117.9071 119.3 121.194 119.452 119.3501 119.0893 119.3366 121.574 121.0442 119.3649 119.5887 118.0679 120.8123 121.1127 119.1164 120.2621 120.6215 119.4351 119.7682 120.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 14 14 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 34 34 34 10 10 10 34 34 34 3 3 3 9 9 9 23 23 23 3 3 8 8 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 28 28 29 29 5 5 15 15 5 5 13 13 8 8 16 16 8 8 14 14 2 2 9 9 2 2 12 12 9 9 35 35 12 12 36 36 13 13 37 37 1 1 15 15 14 14 38 38 16 16 40 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 9 17 12 19 8 9 23 8 9 23 10 24 25 10 24 25 11 26 27 11 26 27 6 30 31 6 30 31 7 32 33 7 32 33 12 28 29 12 28 29 12 28 29 13 15 13 15 13 15 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 14 16 14 16 14 16 2 17 2 17 18 35 18 35 2 19 2 19 21 36 21 36 20 37 20 37 22 38 22 38 1 20 1 20 22 40 22 40 18 39 18 39 17 39 17 39 21 41 21 41 19 41 19 -40.9411 144.8833 14.6833 -167.1394 59.4173 -175.6973 -57.9509 -175.2161 -50.3306 67.4157 -175.5815 63.5954 -56.1835 57.608 -63.2151 177.006 175.566 55.7505 -63.5835 -57.9016 -177.7171 62.9489 59.1049 -60.9153 178.492 -173.219 66.7609 -53.8318 -59.4475 -178.8521 60.4817 172.9164 53.5118 -67.1544 36.7527 -85.627 160.8965 -89.502 148.1182 34.6418 156.673 34.2933 -79.1831 -63.7683 119.6221 62.3328 -114.2768 176.0513 -0.5583 -57.6982 65.3431 -177.1382 64.3807 -172.578 -55.0593 -177.6129 -54.5715 62.9471 58.2984 177.6662 -64.6286 178.0672 -62.5649 55.1402 -63.9869 55.381 173.0861 43.5141 -138.5465 166.4741 -15.5865 -79.0929 98.8465 8.3693 -177.8125 -175.0233 -1.205 178.2632 -2.6322 1.4765 -179.4189 -3.668 178.3109 178.3972 0.376 -178.2367 1.6422 -0.1102 179.7687 174.5875 -6.1307 0.0426 179.3245 -178.6154 1.9256 -0.264 -179.723 179.5348 -0.5883 0.4366 -179.6865 -0.2751 179.7896 179.8477 -0.0876 0.859 179.9044 -178.4236 0.6218 179.2858 0.2433 -0.5908 -179.6333 -0.1311 -179.7951 179.3267 -0.3373 0.3923 -179.9472 -179.6727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.72399999999976 AuxInfo=1/0/N:21,22,16,19,20,17,10,11,6,7,8,15,12,18,9,5,14,13,1,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:41ClSNNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s4s6;s4s7;s8;s2s9;s2s12;s9;s12;s13;s1s15;s14;s17s18;s16;s19s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s4;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.227907 0.000000 6.162413 3.257594 0.000000 8.224677 5.500215 2.903753 0.000000 5.195554 3.266275 1.504604 4.316461 0.000000 7.352765 4.505076 1.503258 2.482434 2.475248 0.000000 5.793738 3.907283 1.503187 2.485886 2.486209 2.447897 0.000000 6.105123 3.331905 2.532114 5.281705 1.551288 3.044746 3.866993 0.000000 4.000683 2.814083 2.490609 5.175705 1.517238 3.820541 2.870432 2.483059 0.000000 8.475656 5.073833 2.479697 1.495825 3.826473 1.542129 2.896985 4.395043 4.969671 0.000000 7.161215 4.555336 2.480456 1.495963 3.834314 2.894688 1.542077 5.003339 4.282278 2.454277 0.000000 7.234133 2.844877 2.845327 5.273383 2.584062 3.242112 4.283080 1.499582 3.366028 4.197873 5.050855 0.000000 4.492899 1.750190 3.125330 5.687605 2.559368 4.559601 3.502161 3.067562 1.397629 5.467092 4.623330 3.403603 0.000000 7.296286 1.755781 3.086145 5.328568 3.143368 3.835005 4.272030 2.556239 3.451607 4.450806 4.838387 1.396040 2.955462 0.000000 2.692579 4.082801 3.555156 5.955869 2.509459 4.757572 3.538048 3.532287 1.406894 5.954856 5.031847 4.655369 2.416573 4.839585 0.000000 8.527410 4.102617 3.829606 5.799114 3.724046 3.699147 5.319534 2.492515 4.713029 4.480555 5.896145 1.411593 4.812676 2.410646 5.942944 0.000000 3.985619 2.630088 4.445298 6.825425 3.847970 5.913576 4.542157 4.348245 2.439472 6.765137 5.606361 4.696386 1.405733 4.116253 2.803242 6.084405 0.000000 1.726249 4.503916 4.731374 7.025537 3.791722 6.044458 4.543055 4.668588 2.416068 7.140446 5.921011 5.648320 2.766661 5.600257 1.392509 6.993152 2.399629 0.000000 8.607400 2.605231 4.168843 5.881794 4.486233 4.685998 5.278448 3.839900 4.815643 4.934278 5.507158 2.438425 4.162700 1.406833 6.207537 2.788654 5.159795 6.892261 0.000000 2.696288 3.955518 5.118872 7.432131 4.340827 6.558049 4.991980 5.025242 2.824996 7.516133 6.195653 5.691430 2.426567 5.331137 2.442320 7.078578 1.394154 1.398642 6.472908 0.000000 9.664729 4.532773 4.743742 6.315135 4.903759 4.573760 6.156548 3.787701 5.780806 4.964824 6.459839 2.440931 5.631471 2.792177 7.093751 1.392227 6.830170 8.057864 2.417538 7.968570 0.000000 9.701592 3.937876 4.884427 6.350807 5.214788 5.006095 6.137563 4.317792 5.823983 5.173799 6.282877 2.819745 5.366089 2.424110 7.207664 2.418715 6.437930 8.015341 1.392697 7.706978 1.401538 0.000000 5.040015 4.374721 2.173904 4.542645 1.127571 2.683918 2.832884 2.165286 2.157087 4.145329 4.242425 3.448896 3.456392 4.212929 2.543386 4.378377 4.593306 3.933722 5.538394 4.793765 5.656651 6.146557 0.000000 7.250400 5.379697 2.187461 2.758481 2.789234 1.111873 2.738601 3.512073 4.148402 2.182728 3.319932 4.059762 5.136440 4.804001 4.799677 4.470171 6.431730 6.145635 5.744318 6.871562 5.464297 6.031622 2.524038 0.000000 7.828066 4.564391 2.138925 3.438169 2.685534 1.110276 3.412524 2.634283 4.131076 2.171642 3.893187 2.631067 4.787180 3.498947 5.166583 2.756824 6.188212 6.464505 4.266057 6.922314 3.678633 4.341221 2.957213 1.794614 0.000000 5.071538 3.474918 2.139816 3.440402 2.707130 3.413592 1.111332 4.103301 2.457521 3.892950 2.170634 4.531631 2.847276 4.287439 3.025072 5.744024 3.657859 3.768791 5.331156 4.062817 6.559382 6.381120 3.195440 3.758568 4.254712 0.000000 5.570978 4.862700 2.187586 2.770329 2.795486 2.743425 1.111488 4.272316 3.242869 3.331709 2.184185 4.965789 4.173162 5.173481 3.521043 5.938441 5.128049 4.589560 6.258011 5.311612 6.901453 7.040781 2.685043 2.564387 3.759333 1.793746 0.000000 6.660209 4.418418 3.065711 5.515217 2.171687 3.077908 4.402452 1.110546 3.346091 4.510570 5.503501 2.149861 4.127679 3.448565 4.165005 2.551676 5.380961 5.393746 4.584630 5.928924 3.942035 4.778883 2.273334 3.300277 2.465753 4.830146 4.608273 0.000000 5.655595 3.459618 3.431137 6.283131 2.186390 4.122958 4.603941 1.114168 2.493983 5.478119 5.851855 2.135346 2.932299 2.956778 3.334438 3.108474 3.979021 4.268373 4.241789 4.558841 4.337205 4.797473 2.684424 4.514015 3.743251 4.618977 4.971991 1.758750 0.000000 8.855537 4.617965 2.751464 2.185814 4.112193 2.178316 3.345682 4.453332 5.135618 1.112855 2.777199 3.887954 5.358605 3.893950 6.289519 4.104243 6.642425 7.388094 4.111459 7.565939 4.318435 4.318840 4.678478 3.095977 2.462561 4.152531 4.046504 4.717613 5.503108 0.000000 9.362733 6.088161 3.444281 2.119414 4.644595 2.180412 3.886518 5.059808 5.913011 1.110770 3.405400 4.861441 6.491507 5.278793 6.845233 4.861233 7.816801 8.089695 5.657690 8.541301 5.273859 5.655967 4.801448 2.478741 2.521640 4.933106 4.126999 4.957626 6.170311 1.794449 0.000000 7.229721 5.337123 3.444167 2.119134 4.654133 3.881826 2.179392 5.951827 4.899940 3.405150 1.111003 6.099501 5.242986 5.836692 5.421185 6.992987 6.036277 6.166100 6.505213 6.464751 7.563539 7.339498 4.942855 4.109967 4.930697 2.522453 2.475215 6.454894 6.733688 3.790122 4.221950 0.000000 7.508543 3.999495 2.756785 2.185304 4.124812 3.349309 2.177845 5.101776 4.424963 2.778725 1.112898 4.862432 4.427736 4.367401 5.357458 5.717010 5.362556 6.124606 4.834473 6.150504 6.087307 5.687846 4.775387 4.041495 4.161418 2.456524 3.095903 5.744360 5.907278 2.639714 3.790115 1.794582 0.000000 9.114783 6.112316 3.824965 1.026632 5.282499 3.375249 3.377570 6.177346 6.089758 2.074015 2.073861 6.006526 6.474960 5.940224 6.899945 6.436156 7.567309 7.908720 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0.18604 0.20209 0.27458 1.17436 0.81392 0.72520 0.64185 0.88362 0.83602 0.87288 0.08319 0.02252 0.14649 1.17433 0.81412 0.73146 0.62999 0.89503 0.86048 0.87506 0.14564 0.06339 0.14177 1.17433 0.81414 0.73209 0.62961 0.83902 0.89373 0.89690 0.11912 0.09391 0.13087 1.17423 0.81407 0.71892 0.69528 0.87878 0.90800 0.90295 0.10342 0.25050 0.21194 1.17434 0.81377 0.75394 0.36504 0.90358 0.82970 0.87296 -0.17345 0.02274 -0.21971 1.17434 0.81421 0.73048 0.64293 0.84488 0.88863 0.89067 0.13610 0.15465 0.16324 1.17434 0.81420 0.72988 0.64556 0.88494 0.85930 0.88026 0.15844 0.12969 0.16802 1.17432 0.81388 0.75512 0.32683 0.91684 0.79235 0.90048 -0.13730 0.14938 -0.36456 1.17427 0.81375 0.73698 0.70523 0.86664 0.87687 0.89891 0.08583 0.20554 0.05312 1.17431 0.81376 0.74288 0.70680 0.87068 0.82375 0.93306 0.03746 0.24558 -0.01609 1.17433 0.81394 0.74975 0.53148 0.90172 0.84714 0.89109 0.08714 0.19818 0.24764 1.17436 0.81400 0.75385 0.53303 0.92079 0.77510 0.93375 0.05463 0.26000 0.23416 1.17435 0.81400 0.75224 0.53118 0.90361 0.83650 0.88857 -0.02177 0.16203 0.21473 1.17436 0.81394 0.75115 0.61597 0.80612 0.89765 0.89940 -0.01425 0.14405 0.06941 1.17433 0.81404 0.75043 0.53190 0.91091 0.78729 0.93820 -0.02299 0.23318 0.18721 1.17435 0.81405 0.75149 0.52840 0.92002 0.84895 0.86352 0.09225 0.17546 0.06554 1.17436 0.81413 0.75304 0.51149 0.93851 0.77470 0.91653 0.13289 0.24283 -0.00756 1.17438 0.81413 0.75438 0.52574 0.93271 0.76722 0.92288 0.09163 0.23304 0.02914 0.51214 0.27763 0.51208 0.29122 0.51519 0.25889 0.51232 0.26404 0.51233 0.28863 0.51470 0.24901 0.50704 0.24223 0.51154 0.28311 0.51406 0.28160 0.51378 0.28029 0.51186 0.28635 0.51183 0.22541 0.51443 0.21484 0.52052 0.23804 0.51396 0.22577 0.51668 0.23214 0.51360 0.22716 0.51952 0.24902 0.51930 0.24691 1.8250 0.6162 -0.0668 1.9274 -144.3152 -146.1582 -134.9962 3.7227 -3.6211 -0.4432 -2.4920 -4.3350 6.8270 3.7227 -3.6211 -0.4432 208.8662 17.0229 -4.6390 43.1697 21.5297 20.0555 49.6041 11.8176 38.0096 10.3457 -6120.5928 -3278.5321 -1157.7929 -623.5432 -220.9482 -418.4881 109.5544 -166.1931 1.3600 -1567.0004 -1149.5982 -681.5993 -73.5888 -105.7662 -188.8354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.72399999999976 AuxInfo=1/0/N:21,22,16,19,20,17,10,11,6,7,8,15,12,18,9,5,14,13,1,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:41ClSNNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s4s6;s4s7;s8;s2s9;s2s12;s9;s12;s13;s1s15;s14;s17s18;s16;s19s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s4;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451328 0.000000 6.283721 3.363076 0.000000 8.351016 5.555752 2.883445 0.000000 5.308889 3.350539 1.487094 4.289700 0.000000 7.482019 4.552077 1.488579 2.462535 2.472300 0.000000 5.951907 3.999473 1.489167 2.460517 2.479951 2.442201 0.000000 6.234921 3.477194 2.535205 5.243509 1.565127 2.995420 3.874710 0.000000 4.124352 2.904045 2.507718 5.183420 1.527562 3.837485 2.904281 2.534413 0.000000 8.613329 5.130093 2.487504 1.478819 3.827162 1.539029 2.886364 4.373216 4.994559 0.000000 7.322691 4.638725 2.484012 1.479635 3.828757 2.885199 1.537546 5.012111 4.315027 2.441014 0.000000 7.370230 2.948467 2.966724 5.370856 2.644875 3.307140 4.390429 1.524015 3.417546 4.305706 5.178183 0.000000 4.631795 1.832538 3.185938 5.729146 2.596380 4.597267 3.565462 3.170532 1.420449 5.520166 4.689750 3.478786 0.000000 7.481416 1.842943 3.270444 5.503493 3.234833 3.944132 4.452103 2.623519 3.533259 4.614966 5.048296 1.420266 3.041091 0.000000 2.792874 4.181468 3.578460 5.986756 2.527795 4.796289 3.598135 3.564965 1.417396 5.998302 5.089210 4.694325 2.436107 4.916058 0.000000 8.654383 4.207145 3.998810 5.978792 3.815402 3.842582 5.474707 2.512004 4.779888 4.681795 6.087370 1.423501 4.896209 2.426283 5.991253 0.000000 4.101913 2.728675 4.509970 6.879180 3.886521 5.959612 4.611949 4.463270 2.461248 6.829753 5.686368 4.781995 1.418192 4.213021 2.806397 6.172142 0.000000 1.824868 4.627783 4.782374 7.081574 3.832059 6.101827 4.626085 4.741824 2.452516 7.206851 6.006450 5.713176 2.807021 5.698994 1.405641 7.058118 2.415396 0.000000 8.811477 2.695636 4.427313 6.199921 4.609273 4.877216 5.551810 3.906431 4.922699 5.225825 5.852230 2.466653 4.267557 1.421015 6.307260 2.790512 5.274493 7.009612 0.000000 2.796838 4.075995 5.185776 7.495295 4.390019 6.618458 5.075970 5.135428 2.864154 7.590319 6.286797 5.777481 2.464430 5.437816 2.454258 7.163006 1.410619 1.406258 6.595315 0.000000 9.826874 4.660515 4.998962 6.635535 5.039462 4.804182 6.409260 3.838844 5.887497 5.296613 6.779692 2.486627 5.748026 2.835096 7.179381 1.408788 6.947961 8.155566 2.436019 8.081696 0.000000 9.895359 4.051504 5.174450 6.732569 5.361811 5.253868 6.438439 4.387321 5.944086 5.543410 6.669211 2.867647 5.485995 2.462587 7.312719 2.432939 6.560969 8.132270 1.407762 7.831362 1.413172 0.000000 5.079665 4.448152 2.148545 4.520848 1.123490 2.722120 2.808358 2.158990 2.128817 4.168623 4.224340 3.509514 3.460635 4.300028 2.509770 4.483416 4.586009 3.914723 5.661394 4.786683 5.804062 6.300849 0.000000 7.368317 5.443241 2.159731 2.740167 2.781196 1.120315 2.739972 3.434336 4.167270 2.176606 3.316448 4.101426 5.179821 4.903781 4.840467 4.576291 6.480055 6.202705 5.918665 6.932578 5.655012 6.250012 2.555124 0.000000 7.952004 4.576886 2.126373 3.408425 2.690668 1.102789 3.398545 2.578988 4.140532 2.159426 3.869849 2.658252 4.806550 3.541370 5.198293 2.881047 6.218451 6.512830 4.368922 6.970928 3.863157 4.511122 3.025530 1.805237 0.000000 5.243760 3.571106 2.122972 3.412596 2.692066 3.396364 1.103244 4.128160 2.486324 3.875809 2.166238 4.633047 2.909842 4.462057 3.083803 5.881779 3.733103 3.859492 5.592743 4.155417 6.788059 6.659181 3.146836 3.749717 4.228198 0.000000 5.727088 4.969697 2.162961 2.733497 2.794194 2.741568 1.119393 4.263162 3.287380 3.312955 2.174305 5.060042 4.246745 5.343170 3.595770 6.076951 5.205144 4.682318 6.514011 5.403232 7.133566 7.322105 2.658133 2.562349 3.756416 1.801195 0.000000 6.837283 4.529138 2.988734 5.358526 2.185512 2.927465 4.336238 1.105511 3.416565 4.366069 5.409309 2.134615 4.234605 3.468069 4.243570 2.528204 5.514284 5.512979 4.591672 6.075242 3.933611 4.784565 2.308568 3.123208 2.319706 4.798146 4.531275 0.000000 5.746467 3.710436 3.431958 6.242967 2.163694 4.055950 4.612098 1.107765 2.547224 5.455675 5.876407 2.167638 3.100310 3.071608 3.326878 3.094848 4.166180 4.331090 4.342550 4.707182 4.362596 4.870114 2.580195 4.388713 3.673977 4.663646 4.937149 1.762878 0.000000 8.984881 4.638115 2.758493 2.172224 4.102959 2.161305 3.319241 4.444181 5.142769 1.117484 2.751921 4.000009 5.389261 4.049823 6.314811 4.325033 6.688949 7.437829 4.418965 7.622992 4.688762 4.727783 4.693639 3.086232 2.432295 4.117614 4.020359 4.592249 5.516284 0.000000 9.485818 6.126957 3.437113 2.118166 4.633005 2.169652 3.873952 5.003640 5.925936 1.105691 3.395200 4.931652 6.531685 5.403542 6.878206 5.028023 7.869358 8.144896 5.905238 8.604259 5.573973 5.989118 4.822147 2.463798 2.502495 4.913029 4.105247 4.772116 6.101580 1.802708 0.000000 7.382149 5.407965 3.435347 2.117979 4.639059 3.875624 2.169319 5.953197 4.921065 3.394401 1.105446 6.216719 5.294397 6.036983 5.471335 7.174249 6.100375 6.242781 6.845581 6.542421 7.876436 7.722128 4.910002 4.113632 4.910158 2.509021 2.464953 6.359837 6.746838 3.764479 4.220543 0.000000 7.671099 4.045685 2.748292 2.172431 4.097741 3.309568 2.160150 5.102801 4.436230 2.748056 1.117584 4.970530 4.471354 4.558423 5.396753 5.889330 5.431578 6.199542 5.179271 6.233773 6.395675 6.071717 4.740167 4.016349 4.099742 2.444331 3.084652 5.641860 5.949957 2.586457 3.763614 1.803879 0.000000 9.253277 6.273603 3.862260 1.027983 5.297027 3.381128 3.379500 6.199316 6.147638 2.101240 2.102828 6.196514 6.595596 6.233484 6.956535 6.711342 7.701752 7.998691 6.768535 8.351477 7.221952 7.243883 5.548345 3.652961 4.223548 4.229965 3.645847 6.300823 7.217452 2.553341 2.415483 2.414461 2.556861 0.000000 2.913724 5.072500 3.769642 5.977835 2.704753 4.742704 3.745256 3.773401 2.174288 6.017329 5.266561 5.106612 3.429684 5.570639 1.094808 6.279217 3.901167 2.171493 6.987871 3.441071 7.565220 7.871056 2.206902 4.533539 5.182812 3.477341 3.423894 4.186339 3.597406 6.509761 6.783475 5.606271 5.773273 6.965409 0.000000 8.834971 5.105177 4.339401 6.241135 4.022848 3.934569 5.821994 2.655013 5.153133 4.905788 6.513188 2.166482 5.521944 3.416372 6.214027 1.097601 6.810715 7.370827 3.888112 7.656697 2.168608 3.426301 4.433453 4.434355 2.885036 6.336772 6.246644 2.207669 3.191320 4.759451 5.077302 7.585622 6.483696 7.000448 6.322789 0.000000 4.965074 2.788321 5.249789 7.494853 4.769187 6.683199 5.372378 5.187248 3.448868 7.423854 6.263418 5.229884 2.176622 4.408193 3.901306 6.562748 1.095073 3.409670 5.227141 2.168713 7.148216 6.565279 5.569641 7.314721 6.887137 4.474166 6.080682 6.276854 4.894833 7.136941 8.480945 6.669848 5.833329 8.244862 4.996073 7.315248 0.000000 9.103818 2.720988 5.028315 6.618820 5.302109 5.622818 5.951746 4.797181 5.384790 5.808337 6.118638 3.453661 4.490424 2.179250 6.746078 3.886818 5.289460 7.283397 1.096334 6.678886 3.429101 2.169767 6.401764 6.696891 5.254377 5.850461 6.989902 5.576644 5.169128 4.915490 6.554717 7.024633 5.294361 7.102468 7.531766 4.984412 5.032782 0.000000 2.939190 4.905898 6.252123 8.467981 5.483277 7.696476 6.059311 6.189788 3.957611 8.626636 7.200117 6.781593 3.456968 6.357806 3.447030 8.154727 2.183041 2.182275 7.428546 1.093457 9.018981 8.693936 5.852811 8.006781 8.057879 5.082647 6.367688 7.132058 5.697560 8.633249 9.655298 7.364647 7.107773 9.289003 4.345303 8.671318 2.507531 7.409435 0.000000 10.787769 5.754333 5.895467 7.322417 5.947573 5.497635 7.316945 4.688397 6.888037 5.911147 7.626471 3.471615 6.818140 3.930070 8.142117 2.176887 8.020242 9.156353 3.434014 9.129133 1.095082 2.184670 6.612814 6.264574 4.481314 7.774383 7.983062 4.581647 5.189643 5.334203 6.005156 8.729989 7.280259 7.848380 8.455558 2.497834 8.223129 4.341136 10.068297 0.000000 10.898144 4.857943 6.160065 7.478964 6.431939 6.190416 7.361898 5.482434 6.973588 6.303247 7.449267 3.962801 6.418791 3.450643 8.350935 3.433409 7.412347 9.118015 2.170812 8.728379 2.186668 1.095257 7.381766 7.206082 5.458947 7.571164 8.282403 5.854599 5.942925 5.395417 6.682832 8.478713 6.764507 7.884154 8.940663 4.341222 7.299557 2.492894 9.541163 2.531718 0.000000 0.3426896 0.1705914 0.1377423 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= 258 259 260 260 260 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 14056 LenP2D= 44086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.73D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 259 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1663.25987765187 -1663.35514591604 -0.095268264169 -1663.60900016941 -0.253854253363 -1663.60647152610 0.002528643303 -1663.62311826203 -0.016646735924 -1663.62622608530 -0.003107823270 -1663.62628085811 -0.000054772810 -1663.62628782891 -0.000006970805 -1663.62649515905 -0.000207330140 -1663.62649494229 0.000000216765 -1663.62649574783 -0.000000805541 -1663.62649635521 -0.000000607379 -1663.62649638386 -0.000000028656 -1663.62649638460 -0.000000000742 -1663.62649638486 -0.000000000261 -1663.62649638484 0.000000000020 -1663.62649638480 0.000000000042 -1663.62649638 17 1.657983969357e+03 -8.108820662406e+03 2.688389588606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.18002429e-01 2.42446179e-01 -2.62856079e-02 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 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042825742 -0.004520008 -0.017772501 0.002657303 -0.004519333 0.039743242 -0.008451399 0.004932698 -0.013709197 0.002557827 -0.011388320 0.001508446 -0.002697392 0.003505287 0.004847796 0.008466679 -0.004940230 0.008870795 0.005737570 -0.004113385 0.010550869 -0.000791153 -0.005586121 -0.015607126 -0.006167872 0.012904484 -0.014838966 -0.001764031 0.006938250 -0.005721471 -0.005839497 0.006067264 -0.003463452 0.003221292 0.003629742 -0.013980243 -0.007723625 -0.004557217 -0.005032627 0.010760064 0.000799076 -0.002493658 0.005172358 0.000210477 -0.000012798 -0.002094838 0.000064105 -0.000555565 -0.004162057 -0.005168751 0.005032168 0.018649794 0.000302402 0.009497297 0.006034642 -0.000063828 0.005624456 -0.003429740 -0.003349212 0.003959208 0.012915560 0.001258100 -0.003229516 0.007833690 0.000410086 0.003995234 -0.000296651 -0.001402944 0.005449556 -0.004580986 0.000987376 -0.000824821 -0.002934831 0.002004779 0.002642135 0.003146891 0.003005049 -0.002382996 0.000182044 0.001862877 -0.003624463 0.002936966 -0.000736615 0.003943140 -0.002400657 0.004592266 0.000334372 -0.000517342 -0.002959015 0.000875004 -0.001260527 -0.002164059 0.000394538 0.001286039 -0.002019342 -0.001434651 0.001780514 -0.002790104 -0.000505574 -0.000160325 0.006245724 0.000839408 0.000093198 0.001753235 -0.002146039 -0.001301478 0.000953509 -0.005217005 0.001607866 0.000073559 0.000376979 -0.001807796 -0.000875249 0.002086854 -0.002029866 -0.001782346 0.000800216 0.004445737 0.000654351 -0.002059760 0.003751770 -0.000218614 0.003240718 0.042825742 0.007620331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1663.64298700062 -1663.64302092841 -0.000033927789 -1663.64302036296 0.000000565452 -1663.64302123763 -0.000000874675 -1663.64302126775 -0.000000030119 -1663.64302127925 -0.000000011496 -1663.64302127990 -0.000000000648 -1663.64302127993 -0.000000000028 -1663.64302127993 -0.000000000008 -1663.64302128 9 1.657109462986e+03 -8.036118512793e+03 2.652550547094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705218 -88.098048 -13.989918 -13.974947 -9.971287 -9.950462 -9.944578 -9.943657 -9.933728 -9.927150 -9.925756 -9.924865 -9.924667 -9.913836 -9.913254 -9.912403 -9.910909 -9.910684 -9.910436 -9.909713 -9.908511 -9.906851 -9.184227 -7.699515 -7.009977 -6.996264 -6.995928 -5.723208 -5.717090 -5.708806 -0.854833 -0.819868 -0.806573 -0.789777 -0.772465 -0.725440 -0.722410 -0.702405 -0.683732 -0.680800 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0.352102 0.358758 0.359639 0.364221 0.368500 0.369947 0.379740 0.382714 0.383196 0.384564 0.395182 0.398120 0.406707 0.411308 0.418564 0.422710 0.428868 0.437486 0.443766 0.447692 0.452768 0.462694 0.466784 0.471514 0.489309 0.496001 0.501834 0.517936 0.523973 0.534756 0.540976 0.559752 0.565045 0.575097 0.589194 0.593856 0.597181 0.615994 0.619076 0.626648 0.633973 0.640625 0.656313 0.671070 0.684355 0.687689 0.698895 0.716647 0.733773 0.748755 0.764999 0.775839 0.786774 0.821382 0.843988 0.853343 0.858505 0.873230 0.884979 0.904263 0.910513 0.929800 0.935131 0.938722 0.943566 0.952077 0.966345 0.976723 0.993874 0.998655 1.018753 1.029585 1.035000 1.051422 1.067718 1.087787 1.105527 1.113080 1.127433 1.138062 1.144113 1.151842 1.161333 1.180392 1.196689 1.211848 1.228179 1.235434 1.246163 1.290541 1.305035 1.344692 1.363401 1.400998 1.457230 1.473228 1.502847 1.507411 1.656362 5.140886 5.191887 5.324617 5.874090 5.905528 5.909116 7.581611 8.815935 22.299314 22.339960 22.503283 22.536858 22.546543 22.566105 22.572509 22.590562 22.621303 22.644208 22.666800 22.675024 22.684613 22.688730 22.699032 22.706596 22.783304 22.785579 31.499587 31.566530 191.859999 217.718804 137.016887 121.095797 22.048661 22.049550 15.956083 15.954101 15.957905 15.954723 15.953862 15.954598 15.954510 15.953435 15.955542 15.958413 15.957059 15.958277 15.954490 15.955754 15.957215 15.955947 15.954570 15.955741 21.398113 18.392343 20.479112 20.497534 20.497566 17.450523 17.461298 17.472576 1.639536 1.729129 1.868123 1.619468 2.188299 1.612209 1.974685 1.567267 1.542528 1.800709 1.648251 1.988968 1.633409 1.552254 1.507659 1.457651 1.452138 1.510653 1.672334 1.331043 1.142115 1.274239 1.231614 1.362428 1.294583 1.462874 1.391740 1.135042 1.155910 1.174701 1.344859 1.425106 1.498330 1.439879 1.202220 1.162002 1.330363 1.464942 1.287873 1.185671 1.241182 1.543731 1.444698 1.531709 1.332588 1.337376 1.517850 1.545406 1.866726 2.308472 1.517753 1.232262 1.509345 1.231370 1.705495 1.717437 1.646339 1.584704 1.439476 1.395352 1.548622 2.623823 2.422594 2.187279 1.362449 1.247023 1.449635 1.591921 1.372513 1.366700 1.339892 1.274058 1.273946 1.219788 1.200447 1.243410 1.182860 1.333239 1.261738 1.394554 1.309123 1.338536 1.380381 1.383744 1.385261 1.466162 1.359627 1.286098 1.325134 1.452530 1.304459 1.334218 1.255331 1.122803 1.406207 1.421179 1.677898 1.234124 1.160732 1.529429 1.343552 1.308359 1.344016 1.380742 1.651880 1.365872 1.846099 1.584203 1.695302 1.602183 1.843171 1.595442 1.809504 1.667558 1.782890 1.723515 1.656110 1.610329 1.988498 1.798085 2.029106 1.940933 2.169846 1.772991 2.021267 1.958788 1.977913 2.208969 1.982786 1.828778 2.166563 2.192596 2.111073 2.030984 2.189992 2.111662 2.201250 2.042641 2.093927 2.230559 2.142531 2.063864 2.191328 1.996346 2.265192 2.199846 2.326817 2.021914 2.228906 2.038280 2.238215 2.649539 2.514875 3.118408 2.275533 2.784641 2.575545 2.279727 2.304898 2.548654 2.786747 2.610741 2.411121 2.301029 2.291998 2.349532 2.820839 2.477081 2.341386 2.627295 2.605769 2.666517 2.447451 2.730049 2.963374 2.741965 2.922767 2.964284 2.926377 2.967293 2.999504 2.853419 2.741381 2.928698 2.893042 2.965526 3.023602 2.953821 3.011259 2.980804 2.916519 2.881639 3.033238 2.970358 2.820900 2.711057 2.878341 2.821769 2.659085 2.817369 2.761035 2.984519 2.981682 2.928253 2.769227 3.014906 2.904731 2.959332 2.879606 3.211357 3.485803 3.040753 3.022790 3.939623 13.852467 13.857165 13.884937 16.518940 16.516053 16.579315 29.855806 34.864571 57.407726 57.405073 57.408247 57.408222 57.409348 57.407386 57.404949 57.411809 57.388230 57.398442 57.394153 57.399516 57.397224 57.391575 57.394838 57.388901 57.383430 57.390357 80.073723 80.072341 495.436981 561.933137 1.657109462986D+03 PT6341.200S 2017-11-24T13:35:17.000+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 32 33 34 35 36 37 38 39 40 41 Cl S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.017638 0.203885 -0.112457 -0.283138 -0.200051 -0.331259 -0.323722 -0.658081 0.657083 -0.440114 -0.444624 0.672659 -0.417166 -0.332185 -0.442397 -0.453681 -0.255434 -0.157788 -0.304505 -0.234019 -0.250921 -0.245263 0.210234 0.196706 0.225921 0.223635 0.199034 0.236291 0.250730 0.205345 0.204339 0.205932 0.201791 0.262762 0.270730 0.241436 0.260275 0.251178 0.259233 0.231458 0.233788 0.00000 -9.95046 -9.94458 -9.94366 -9.93373 -9.92715 -9.92576 -9.92486 -9.92467 -9.91384 -9.91325 -9.91240 -9.91091 -9.91068 -9.91044 -9.90971 -9.90851 -9.90685 -9.18423 -7.69952 -7.00998 -6.99626 -6.99593 -5.72321 -5.71709 -5.70881 -0.85483 -0.81987 -0.80657 -0.78978 -0.77246 -0.72544 -0.72241 -0.70240 -0.68373 -0.68080 -0.66313 -0.62469 -0.61177 -0.58461 -0.56668 -0.56235 -0.54737 -0.52263 -0.51972 -0.49050 -0.47300 -0.45821 -0.44949 -0.43931 -0.42310 -0.42195 -0.41154 -0.40653 -0.40098 -0.39726 -0.39136 -0.38794 -0.37948 -0.36768 -0.36399 -0.36031 -0.34961 -0.34521 -0.33691 -0.33439 -0.32172 -0.31508 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97462 1.01028 1.08796 0.92818 1.78575 1.80252 1.79926 0.22871 0.22764 0.22775 0.70612 0.91701 0.87709 0.64465 0.97136 0.90459 0.74105 1.22733 0.97840 1.00608 1.08245 0.86362 1.78838 1.81060 1.79638 0.21191 0.20890 0.21134 0.57838 0.85656 0.67203 0.30330 0.89896 0.60714 1.15942 0.83081 0.82846 0.79617 0.99676 0.92747 1.07952 0.13663 0.11220 0.23971 1.15936 0.83105 0.83413 0.75073 0.99527 0.94962 1.09733 0.18887 0.16578 0.31937 1.17436 0.81392 0.72475 0.64585 0.88343 0.83215 0.87557 0.07616 0.02368 0.12110 1.17432 0.81413 0.73200 0.62181 0.89532 0.86460 0.87632 0.14634 0.05551 0.14517 1.17432 0.81414 0.73271 0.62179 0.83829 0.89687 0.90077 0.11870 0.08512 0.13622 1.17426 0.81407 0.71989 0.69833 0.87046 0.91263 0.89463 0.09542 0.24991 0.20129 1.17439 0.81380 0.75404 0.39922 0.89078 0.82544 0.86737 -0.15170 0.03678 -0.21484 1.17433 0.81421 0.73058 0.63973 0.84431 0.88863 0.89808 0.12814 0.15261 0.16557 1.17432 0.81421 0.73026 0.64139 0.88951 0.86076 0.88139 0.15592 0.12756 0.16289 1.17438 0.81393 0.75423 0.37251 0.90895 0.78218 0.88974 -0.13989 0.16114 -0.34704 1.17439 0.81378 0.73477 0.72932 0.83987 0.85997 0.87796 0.09688 0.19426 0.05416 1.17444 0.81379 0.73878 0.74607 0.84578 0.81124 0.90573 0.05461 0.25082 -0.02114 1.17436 0.81397 0.75069 0.54430 0.88953 0.84241 0.89393 0.07992 0.19366 0.24691 1.17440 0.81403 0.75330 0.54680 0.91334 0.77475 0.92379 0.04047 0.26353 0.22400 1.17438 0.81403 0.75347 0.53855 0.89036 0.83260 0.88930 -0.02777 0.16416 0.21640 1.17449 0.81395 0.74732 0.65600 0.77152 0.88424 0.88076 0.00293 0.13055 0.04452 1.17437 0.81406 0.75166 0.53816 0.90262 0.78236 0.93256 -0.04132 0.23832 0.18570 1.17438 0.81408 0.75260 0.54147 0.90941 0.84634 0.86225 0.09858 0.18138 0.06046 1.17439 0.81415 0.75311 0.52465 0.93276 0.77004 0.90850 0.12479 0.23833 0.00849 1.17441 0.81415 0.75464 0.53605 0.92690 0.76538 0.91352 0.09426 0.23467 0.02994 0.51411 0.28592 0.50968 0.30119 0.51827 0.25641 0.51565 0.26068 0.50979 0.29987 0.51621 0.25234 0.50925 0.24008 0.51016 0.29105 0.51567 0.27878 0.51557 0.27780 0.51015 0.29239 0.50719 0.22569 0.51177 0.22081 0.51681 0.25311 0.51272 0.23002 0.51460 0.24036 0.51092 0.22939 0.51584 0.25422 0.51560 0.25305 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.061347 0.157196 -0.107152 -0.291517 -0.170987 -0.325506 -0.318943 -0.630881 0.604707 -0.436195 -0.438211 0.629862 -0.375374 -0.320105 -0.429672 -0.428400 -0.245484 -0.106282 -0.278496 -0.240925 -0.249224 -0.243931 0.199975 0.189134 0.225313 0.223671 0.190336 0.231449 0.250666 0.198786 0.205545 0.206637 0.197464 0.267125 0.267417 0.230084 0.257260 0.245035 0.259683 0.229940 0.231348 0.00000 8.45190418e-01 3.54684800e-01 -5.30378047e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1483 0.9015 -0.0135 2.3298 -144.8147 -143.7248 -136.2285 2.1449 -5.1350 -1.3817 -3.2254 -2.1355 5.3608 2.1449 -5.1350 -1.3817 225.6490 47.6362 -8.1743 41.9142 19.6226 22.2885 49.4652 10.1984 40.4104 8.5403 -6329.4426 -3317.6208 -1215.4281 -636.8399 -260.9820 -386.1528 119.1191 -188.2332 -1.8336 -1637.1560 -1191.9264 -727.4452 -89.0887 -125.0202 -181.7571 0 -1663.6430213 5.204E-9 2.002E-5 -2.3979727,-1.5876564,3.9856292,1.5946748,-3.8177171,-1.027231 C01 [X(C18H19Cl1N2S1)] 0.8451904 0.3546848 -0.0053038 @ -0.000016037 -0.000004425 -0.000035716 -0.000016560 -0.000026791 -0.000021466 0.000035693 -0.000007676 0.000041584 -0.000009958 -0.000004813 0.000004359 -0.000006318 -0.000061004 -0.000052406 0.000010432 0.000013758 -0.000005750 -0.000016115 0.000018280 -0.000007346 -0.000014251 0.000038999 0.000042016 0.000047444 -0.000018299 0.000042703 -0.000015840 0.000004280 0.000018801 0.000014453 -0.000009633 0.000000057 -0.000023971 -0.000011364 0.000034643 -0.000008545 0.000041127 -0.000051893 0.000018598 0.000035377 -0.000035405 -0.000046885 -0.000004354 -0.000041062 0.000018557 0.000000530 -0.000008495 0.000004415 -0.000011331 0.000011051 0.000063844 0.000026458 -0.000007069 -0.000025738 -0.000008153 0.000027269 -0.000016718 -0.000020589 -0.000017703 -0.000009249 0.000007550 0.000018135 0.000002832 -0.000008371 0.000009868 0.000009740 0.000009020 -0.000003906 0.000011880 0.000005006 0.000015437 0.000002256 0.000004022 0.000012647 -0.000001142 -0.000001131 -0.000002276 0.000002106 -0.000004099 -0.000004459 0.000006155 0.000005119 -0.000005315 0.000006363 0.000000980 -0.000016453 -0.000002668 0.000000797 0.000005318 0.000009506 0.000009916 0.000015755 -0.000015968 -0.000003221 0.000007538 -0.000014112 0.000001212 0.000006501 -0.000007073 -0.000015675 0.000015628 0.000008255 -0.000000946 -0.000010185 0.000012952 0.000005537 0.000013868 -0.000010372 -0.000005988 -0.000018628 -0.000003257 -0.000002162 0.000002667 -0.000003857 0.000000867 -0.000026560 0.000004393 0.000001810 0.000014327 -0.000005241 -0.000000620 0.000011922 311.72399999999976 AuxInfo=1/0/N:21,22,16,19,20,17,10,11,6,7,8,15,12,18,9,5,14,13,1,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:41ClSNNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s4s6;s4s7;s8;s2s9;s2s12;s9;s12;s13;s1s15;s14;s17s18;s16;s19s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s4;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000215028 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.72399999999976 0 1 AuxInfo=1/0/N:21,22,16,19,20,17,10,11,6,7,8,15,12,18,9,5,14,13,1,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:41ClSNNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s4s6;s4s7;s8;s2s9;s2s12;s9;s12;s13;s1s15;s14;s17s18;s16;s19s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s4;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11173.inp" -scrdir="/scratch/" chk=000215028-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 000215028 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000416 0.000087 0.051640 0.018084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.622912e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2062.8154706015 274 628 274 87 87 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.72399999999976 AuxInfo=1/0/N:21,22,16,19,20,17,10,11,6,7,8,15,12,18,9,5,14,13,1,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:41ClSNNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s4s6;s4s7;s8;s2s9;s2s12;s9;s12;s13;s1s15;s14;s17s18;s16;s19s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s4;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451328 0.000000 6.283721 3.363076 0.000000 8.351016 5.555752 2.883445 0.000000 5.308889 3.350539 1.487094 4.289700 0.000000 7.482019 4.552077 1.488579 2.462535 2.472300 0.000000 5.951908 3.999473 1.489168 2.460516 2.479951 2.442201 0.000000 6.234921 3.477194 2.535206 5.243509 1.565127 2.995421 3.874710 0.000000 4.124352 2.904045 2.507719 5.183420 1.527563 3.837486 2.904281 2.534414 0.000000 8.613330 5.130094 2.487504 1.478819 3.827162 1.539029 2.886365 4.373217 4.994559 0.000000 7.322692 4.638725 2.484012 1.479635 3.828758 2.885199 1.537546 5.012112 4.315027 2.441015 0.000000 7.370230 2.948467 2.966724 5.370855 2.644874 3.307140 4.390429 1.524015 3.417546 4.305706 5.178182 0.000000 4.631795 1.832538 3.185938 5.729145 2.596379 4.597267 3.565462 3.170532 1.420448 5.520166 4.689750 3.478785 0.000000 7.481416 1.842942 3.270444 5.503493 3.234832 3.944132 4.452103 2.623520 3.533259 4.614967 5.048296 1.420266 3.041091 0.000000 2.792873 4.181468 3.578461 5.986756 2.527795 4.796290 3.598135 3.564965 1.417396 5.998302 5.089211 4.694324 2.436107 4.916059 0.000000 8.654382 4.207144 3.998810 5.978791 3.815401 3.842582 5.474706 2.512004 4.779888 4.681794 6.087369 1.423501 4.896208 2.426283 5.991253 0.000000 4.101913 2.728675 4.509971 6.879180 3.886521 5.959613 4.611949 4.463270 2.461248 6.829754 5.686368 4.781995 1.418193 4.213022 2.806397 6.172142 0.000000 1.824867 4.627784 4.782374 7.081574 3.832060 6.101828 4.626086 4.741824 2.452516 7.206852 6.006451 5.713175 2.807022 5.698995 1.405642 7.058118 2.415396 0.000000 8.811476 2.695636 4.427313 6.199921 4.609272 4.877216 5.551810 3.906432 4.922699 5.225826 5.852230 2.466653 4.267557 1.421014 6.307260 2.790512 5.274493 7.009612 0.000000 2.796838 4.075995 5.185776 7.495295 4.390019 6.618458 5.075970 5.135428 2.864154 7.590319 6.286797 5.777481 2.464430 5.437815 2.454258 7.163005 1.410619 1.406259 6.595314 0.000000 9.826874 4.660515 4.998962 6.635535 5.039462 4.804182 6.409260 3.838844 5.887497 5.296613 6.779692 2.486627 5.748026 2.835096 7.179381 1.408789 6.947961 8.155566 2.436020 8.081697 0.000000 9.895359 4.051503 5.174450 6.732569 5.361810 5.253868 6.438439 4.387321 5.944086 5.543410 6.669211 2.867647 5.485995 2.462587 7.312719 2.432938 6.560969 8.132270 1.407762 7.831362 1.413172 0.000000 5.079665 4.448151 2.148545 4.520847 1.123490 2.722120 2.808358 2.158990 2.128817 4.168624 4.224340 3.509514 3.460634 4.300028 2.509770 4.483415 4.586009 3.914722 5.661393 4.786682 5.804062 6.300848 0.000000 7.368317 5.443241 2.159730 2.740168 2.781196 1.120315 2.739972 3.434335 4.167270 2.176606 3.316449 4.101425 5.179820 4.903781 4.840467 4.576290 6.480056 6.202705 5.918665 6.932578 5.655011 6.250012 2.555124 0.000000 7.952003 4.576886 2.126372 3.408425 2.690668 1.102789 3.398545 2.578987 4.140532 2.159426 3.869849 2.658252 4.806549 3.541370 5.198293 2.881046 6.218451 6.512829 4.368922 6.970927 3.863157 4.511122 3.025529 1.805237 0.000000 5.243761 3.571106 2.122972 3.412596 2.692066 3.396364 1.103245 4.128160 2.486324 3.875809 2.166238 4.633047 2.909841 4.462056 3.083803 5.881779 3.733103 3.859492 5.592742 4.155416 6.788059 6.659181 3.146836 3.749718 4.228198 0.000000 5.727088 4.969698 2.162961 2.733497 2.794195 2.741569 1.119394 4.263163 3.287381 3.312956 2.174306 5.060043 4.246745 5.343171 3.595770 6.076951 5.205145 4.682319 6.514012 5.403232 7.133566 7.322106 2.658133 2.562349 3.756416 1.801197 0.000000 6.837282 4.529137 2.988733 5.358526 2.185511 2.927466 4.336238 1.105510 3.416565 4.366070 5.409309 2.134615 4.234605 3.468070 4.243570 2.528204 5.514284 5.512978 4.591672 6.075242 3.933611 4.784565 2.308568 3.123208 2.319706 4.798146 4.531275 0.000000 5.746467 3.710435 3.431958 6.242967 2.163694 4.055950 4.612098 1.107765 2.547224 5.455675 5.876407 2.167638 3.100310 3.071608 3.326878 3.094847 4.166180 4.331090 4.342550 4.707182 4.362596 4.870113 2.580195 4.388713 3.673977 4.663646 4.937150 1.762878 0.000000 8.984881 4.638115 2.758493 2.172224 4.102959 2.161305 3.319241 4.444181 5.142769 1.117485 2.751921 4.000008 5.389261 4.049822 6.314811 4.325033 6.688949 7.437830 4.418965 7.622992 4.688761 4.727783 4.693639 3.086232 2.432296 4.117614 4.020360 4.592249 5.516284 0.000000 9.485818 6.126956 3.437113 2.118165 4.633005 2.169652 3.873951 5.003640 5.925936 1.105690 3.395200 4.931652 6.531685 5.403542 6.878206 5.028022 7.869358 8.144896 5.905239 8.604259 5.573973 5.989119 4.822147 2.463798 2.502496 4.913029 4.105246 4.772117 6.101580 1.802708 0.000000 7.382149 5.407965 3.435347 2.117979 4.639058 3.875624 2.169318 5.953197 4.921065 3.394401 1.105445 6.216719 5.294397 6.036982 5.471334 7.174248 6.100375 6.242781 6.845580 6.542420 7.876436 7.722128 4.910001 4.113632 4.910158 2.509021 2.464953 6.359837 6.746838 3.764479 4.220542 0.000000 7.671100 4.045685 2.748292 2.172430 4.097741 3.309568 2.160150 5.102802 4.436230 2.748057 1.117583 4.970530 4.471354 4.558423 5.396754 5.889329 5.431578 6.199542 5.179271 6.233773 6.395674 6.071718 4.740167 4.016350 4.099742 2.444331 3.084653 5.641860 5.949957 2.586457 3.763613 1.803879 0.000000 9.253277 6.273604 3.862261 1.027983 5.297027 3.381128 3.379500 6.199316 6.147638 2.101240 2.102829 6.196514 6.595597 6.233484 6.956536 6.711341 7.701753 7.998691 6.768535 8.351477 7.221952 7.243884 5.548345 3.652961 4.223549 4.229966 3.645847 6.300823 7.217453 2.553342 2.415482 2.414462 2.556861 0.000000 2.913724 5.072500 3.769642 5.977835 2.704753 4.742704 3.745256 3.773400 2.174288 6.017330 5.266561 5.106612 3.429685 5.570639 1.094809 6.279216 3.901167 2.171494 6.987871 3.441072 7.565220 7.871055 2.206901 4.533539 5.182811 3.477341 3.423894 4.186338 3.597406 6.509761 6.783475 5.606271 5.773273 6.965409 0.000000 8.834970 5.105177 4.339401 6.241134 4.022848 3.934569 5.821994 2.655013 5.153133 4.905788 6.513189 2.166483 5.521944 3.416372 6.214027 1.097601 6.810715 7.370827 3.888112 7.656697 2.168608 3.426301 4.433453 4.434355 2.885036 6.336772 6.246644 2.207669 3.191320 4.759451 5.077302 7.585622 6.483696 7.000448 6.322789 0.000000 4.965074 2.788321 5.249789 7.494852 4.769187 6.683199 5.372378 5.187248 3.448868 7.423855 6.263418 5.229884 2.176622 4.408192 3.901307 6.562747 1.095073 3.409671 5.227140 2.168713 7.148216 6.565279 5.569640 7.314721 6.887136 4.474165 6.080682 6.276853 4.894832 7.136941 8.480945 6.669847 5.833329 8.244862 4.996073 7.315248 0.000000 9.103818 2.720987 5.028315 6.618819 5.302108 5.622818 5.951745 4.797181 5.384790 5.808337 6.118638 3.453661 4.490424 2.179250 6.746079 3.886818 5.289461 7.283397 1.096334 6.678886 3.429102 2.169768 6.401764 6.696892 5.254377 5.850460 6.989902 5.576644 5.169128 4.915489 6.554717 7.024632 5.294360 7.102468 7.531766 4.984413 5.032782 0.000000 2.939190 4.905898 6.252123 8.467981 5.483277 7.696476 6.059311 6.189788 3.957610 8.626637 7.200117 6.781593 3.456968 6.357805 3.447030 8.154727 2.183040 2.182275 7.428545 1.093457 9.018981 8.693936 5.852811 8.006781 8.057878 5.082647 6.367688 7.132058 5.697560 8.633248 9.655298 7.364646 7.107773 9.289004 4.345304 8.671318 2.507531 7.409434 0.000000 10.787768 5.754332 5.895467 7.322417 5.947572 5.497635 7.316945 4.688397 6.888037 5.911148 7.626472 3.471615 6.818139 3.930071 8.142117 2.176887 8.020243 9.156353 3.434014 9.129133 1.095082 2.184670 6.612814 6.264574 4.481314 7.774383 7.983063 4.581648 5.189643 5.334203 6.005157 8.729989 7.280259 7.848380 8.455558 2.497834 8.223129 4.341137 10.068296 0.000000 10.898144 4.857943 6.160065 7.478964 6.431939 6.190416 7.361898 5.482435 6.973588 6.303247 7.449267 3.962801 6.418791 3.450643 8.350935 3.433409 7.412348 9.118015 2.170813 8.728379 2.186669 1.095257 7.381766 7.206082 5.458947 7.571164 8.282404 5.854599 5.942925 5.395417 6.682832 8.478713 6.764507 7.884155 8.940663 4.341222 7.299557 2.492894 9.541163 2.531719 0.000000 C18H19ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.72399999999976 AuxInfo=1/0/N:21,22,16,19,20,17,10,11,6,7,8,15,12,18,9,5,14,13,1,4,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:41ClSNNCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s5;s4s6;s4s7;s8;s2s9;s2s12;s9;s12;s13;s1s15;s14;s17s18;s16;s19s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s4;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426896 0.1705914 0.1377423 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= 15931 NPrTT= 79123 LenC2= 14056 LenP2D= 44086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.73D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1663.29675223166 -1663.37615321335 -0.079400981694 -1663.62546266171 -0.249309448357 -1663.62331680504 0.002145856674 -1663.63901349934 -0.015696694302 -1663.64310312276 -0.004089623424 -1663.64315637739 -0.000053254631 -1663.64316222097 -0.000005843575 -1663.64313175584 0.000030465125 -1663.64313192218 -0.000000166334 -1663.64313204674 -0.000000124560 -1663.64313288850 -0.000000841765 -1663.64313290608 -0.000000017575 -1663.64313290749 -0.000000001408 -1663.64313290767 -0.000000000186 -1663.64313290773 -0.000000000053 -1663.64313291 16 1.657108929531e+03 -8.036117224568e+03 2.652549691529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132102. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.34D+02 1.11D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 6.50D+01 2.12D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 6.59D-01 1.27D-01. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 6.14D-04 3.04D-03. 85 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.00D-07 2.53D-05. 9 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.09D-11 3.48D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.59D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.865 22.481 177.957 -5.127 21.716 192.214 581.149 54.210 283.872 -3.216 79.928 409.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5022.100S 2017-11-24T13:56:20.000+01:00 -100.70523 -88.09808 -13.98993 -13.97495 -9.97129 -9.95045 -9.94459 -9.94365 -9.93374 -9.92715 -9.92576 -9.92487 -9.92467 -9.91384 -9.91327 -9.91241 -9.91091 -9.91070 -9.91043 -9.90971 -9.90852 -9.90686 -9.18424 -7.69954 -7.00998 -6.99627 -6.99594 -5.72324 -5.71712 -5.70884 -0.85484 -0.81987 -0.80657 -0.78978 -0.77247 -0.72545 -0.72241 -0.70241 -0.68373 -0.68080 -0.66314 -0.62469 -0.61178 -0.58462 -0.56668 -0.56236 -0.54738 -0.52263 -0.51972 -0.49050 -0.47300 -0.45821 -0.44949 -0.43932 -0.42310 -0.42195 -0.41154 -0.40653 -0.40098 -0.39726 -0.39137 -0.38794 -0.37949 -0.36768 -0.36400 -0.36031 -0.34962 -0.34521 -0.33692 -0.33440 -0.32172 -0.31509 -0.31438 -0.30746 -0.30191 -0.29977 -0.28905 -0.28802 -0.27914 -0.27012 -0.26067 -0.24145 -0.23003 -0.22292 -0.18441 -0.16629 -0.16235 -0.05870 -0.05646 -0.04147 -0.03557 -0.01810 0.01692 0.02023 0.06402 0.07313 0.07850 0.08606 0.09927 0.10234 0.10905 0.11408 0.11784 0.12286 0.12891 0.13136 0.13601 0.13895 0.14489 0.14950 0.15600 0.15702 0.15928 0.16269 0.16810 0.17233 0.17547 0.18238 0.19572 0.19970 0.20152 0.20460 0.20608 0.21009 0.21735 0.22288 0.23299 0.23878 0.24705 0.25388 0.26978 0.27425 0.28038 0.28725 0.29167 0.29296 0.30419 0.31001 0.32031 0.32472 0.32920 0.33580 0.33604 0.34811 0.35010 0.35211 0.35874 0.35960 0.36422 0.36850 0.36993 0.37973 0.38271 0.38319 0.38455 0.39520 0.39812 0.40669 0.41134 0.41856 0.42269 0.42888 0.43747 0.44375 0.44769 0.45278 0.46265 0.46678 0.47149 0.48932 0.49599 0.50183 0.51789 0.52396 0.53475 0.54097 0.55977 0.56506 0.57508 0.58923 0.59381 0.59716 0.61597 0.61904 0.62663 0.63395 0.64062 0.65631 0.67104 0.68433 0.68769 0.69888 0.71664 0.73376 0.74881 0.76497 0.77582 0.78676 0.82136 0.84399 0.85332 0.85847 0.87326 0.88494 0.90427 0.91050 0.92978 0.93514 0.93871 0.94356 0.95210 0.96634 0.97672 0.99386 0.99868 1.01875 1.02957 1.03498 1.05144 1.06771 1.08776 1.10551 1.11308 1.12744 1.13806 1.14410 1.15183 1.16132 1.18040 1.19669 1.21184 1.22821 1.23541 1.24616 1.29054 1.30503 1.34468 1.36340 1.40101 1.45724 1.47324 1.50284 1.50741 1.65635 5.14083 5.19183 5.32457 5.87414 5.90557 5.90913 7.58159 8.81596 22.29931 22.33996 22.50328 22.53686 22.54654 22.56611 22.57251 22.59056 22.62130 22.64420 22.66680 22.67502 22.68461 22.68873 22.69903 22.70659 22.78330 22.78558 31.49958 31.56652 191.85996 217.71880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.061314 0.157618 -0.107160 -0.291554 -0.170997 -0.325541 -0.319137 -0.630983 0.604292 -0.436166 -0.438226 0.629595 -0.375222 -0.320229 -0.429623 -0.428504 -0.245375 -0.106333 -0.278365 -0.240830 -0.249154 -0.243998 0.200042 0.189204 0.225350 0.223700 0.190327 0.231484 0.250722 0.198775 0.205545 0.206656 0.197502 0.267122 0.267402 0.230127 0.257267 0.245014 0.259663 0.229916 0.231391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S N N C C C C C C C C C C C C C C C C C C -0.061314 0.157618 -0.107160 -0.024432 0.029045 0.089013 0.094890 -0.148778 0.604292 -0.031846 -0.034068 0.629595 -0.375222 -0.320229 -0.162221 -0.198377 0.011892 -0.106333 -0.033352 0.018833 -0.019238 -0.012607 0.00000 -9.11685463e-01 6.77450577e-02 6.61619605e-02 3.32864679e+02 2.24814544e+01 1.77956624e+02 -5.12711230e+00 2.17164540e+01 1.92213917e+02 -7.3735 -0.0029 -0.0026 -0.0020 8.0726 11.9874 21.1999 37.2597 47.6884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1297 37.0787 47.3453 66.2716 82.9221 99.6017 143.9462 148.5593 191.4114 207.0339 230.2727 239.2938 252.7776 286.2226 291.2873 295.0690 309.3189 361.8821 377.4313 396.3945 414.3295 438.1250 444.4154 457.3460 476.1885 499.8435 506.9049 527.5727 575.1142 592.0837 616.4324 649.4659 668.2166 688.0924 696.6979 716.9950 741.1062 755.3482 763.3206 818.8196 822.7077 844.3669 847.6023 868.2546 887.7928 893.1906 924.0466 940.2173 951.2927 959.7098 979.8314 992.4090 1026.3970 1032.0342 1036.8324 1052.5738 1060.5335 1068.4882 1090.3594 1099.3594 1122.4801 1125.4342 1126.9909 1137.0871 1165.2660 1174.5026 1183.5856 1198.9002 1208.3572 1230.3079 1232.0494 1251.0743 1258.1070 1267.2822 1295.8533 1302.5936 1321.5927 1328.4057 1343.0346 1359.6773 1366.4511 1377.3697 1382.3245 1387.9570 1401.2055 1420.1484 1442.2819 1449.2257 1454.4791 1456.3166 1462.1946 1465.3708 1469.2792 1480.5687 1567.1222 1578.9854 1586.0366 1600.1059 2804.3905 2853.5060 2866.8443 2884.6501 2890.0456 2986.3051 3035.5288 3036.2488 3039.6928 3057.4992 3063.5000 3112.3482 3125.8303 3142.7912 3144.0438 3147.4779 3164.4467 3175.4660 3453.5635 7.6887 5.0717 3.0188 5.3197 6.2391 4.1667 4.1689 8.0747 4.4540 5.3277 5.3097 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