Gaussian 09 GINC-KIMIK2022 CBGUSER 000021728 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.24959999999987 0 1 AuxInfo=1/0/N:9,6,7,8,18,19,17,16,5,14,12,4,10,15,11,13,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.4,19.3/rA:45S3N4NCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s2;s4;s5;s10;s3s10;s3s11;s11;s1s14;s13;s15s16;s1;s1;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6606.inp" -scrdir="/scratch/" chk=000021728.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021728 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 32 14 14 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 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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 R45 R46 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 18 19 19 19 15 18 19 4 6 7 8 12 13 36 5 9 20 10 21 22 23 24 25 26 27 28 29 30 31 32 33 34 11 12 13 14 35 16 15 37 17 17 38 39 40 41 42 43 44 45 1.795 1.8155 1.8157 1.5218 1.522 1.5219 1.5219 1.369 1.3767 1.0106 1.5344 1.5231 1.0978 1.5027 1.0911 1.0988 1.0916 1.096 1.0918 1.0951 1.0922 1.0937 1.0951 1.0939 1.0924 1.0973 1.0934 1.092 1.4079 1.3611 1.3964 1.409 1.0811 1.3994 1.3997 1.0832 1.3935 1.3978 1.0847 1.0874 1.093 1.0939 1.0926 1.0926 1.0932 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 15 15 18 4 4 4 6 6 7 12 12 13 2 2 2 5 5 9 4 4 4 10 10 21 2 2 2 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 4 4 4 32 32 33 5 5 11 10 10 13 3 3 10 3 3 11 11 11 15 1 1 14 13 13 17 15 15 16 1 1 1 40 40 41 1 1 1 43 43 44 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 6 7 8 7 8 8 13 36 36 5 9 20 9 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 12 12 13 14 14 10 35 35 11 16 16 15 37 37 14 17 17 17 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 100.6339 100.3684 94.8294 109.4729 109.4662 109.4765 109.4741 109.4664 109.4712 110.1798 124.9536 124.8666 109.5134 107.8231 106.9181 111.6359 110.894 109.8945 113.7643 114.3079 110.2717 105.4637 107.3541 105.0706 110.7792 107.0275 110.731 108.3365 111.9688 107.7951 108.1543 110.6804 109.0452 107.3892 109.4321 112.0482 108.173 108.9004 110.4155 109.7396 107.8197 111.7238 108.75 114.2188 114.2327 105.1324 104.3603 109.2784 125.7031 124.8679 109.429 106.2317 134.9981 118.7702 107.0479 120.5841 132.368 107.1116 130.2209 122.6675 119.197 118.26 122.5209 119.5122 119.707 120.7808 117.5444 121.4548 121.0005 121.0401 120.9331 118.0224 111.5774 108.2854 109.5949 108.8461 110.6606 107.7659 109.2788 108.7772 110.8957 108.5046 109.8372 109.5026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 13 13 36 36 12 12 36 36 2 2 2 9 9 9 20 20 20 2 2 2 5 5 5 20 20 20 4 4 21 21 22 22 5 5 12 12 5 5 11 11 10 10 14 14 10 10 13 13 3 3 11 11 11 11 37 37 1 1 14 14 13 13 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 14 17 14 17 40 41 42 40 41 42 43 44 45 43 44 45 5 9 20 5 9 20 5 9 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 35 10 35 11 16 11 16 10 21 22 10 21 22 10 21 22 32 33 34 32 33 34 32 33 34 11 12 11 12 11 12 13 14 13 14 3 35 3 35 3 16 3 16 15 37 15 37 17 38 17 38 1 17 1 17 16 39 16 39 15 39 15 39 -29.9748 150.0046 -126.9497 53.0296 -44.6166 -164.3867 78.3075 56.8991 -62.871 179.8232 -75.7811 165.9211 45.441 -177.5358 64.1663 -56.3137 -61.6595 59.9976 178.1232 58.342 179.9991 -61.8753 178.3422 -60.0008 58.1249 57.2113 175.1236 -67.6398 -62.7854 55.1269 172.3635 177.2158 -64.8719 52.3647 163.6676 -78.9482 44.7476 -76.3317 41.0525 164.7483 43.6642 161.0484 -75.2557 -168.6027 -49.3852 73.6316 71.395 -169.3874 -46.3707 -48.6056 70.6119 -166.3713 -0.012 -179.9435 179.9841 0.0525 0.0137 -179.9971 -179.9824 0.0069 -157.198 -35.963 82.1344 83.4673 -155.2977 -37.2003 -39.4391 81.7959 -160.1067 175.5041 -67.4325 59.3991 -64.1653 52.8982 179.7298 59.3092 176.3727 -56.7957 90.0546 -90.0002 -35.9945 143.9507 -147.6542 32.291 179.955 -0.0565 0.0027 179.9912 -179.9473 -0.027 0.0055 179.9258 -0.0098 179.9999 179.9995 0.0093 -179.9955 1.6725 -0.0081 -178.3401 -179.99 -0.172 -0.0022 179.8158 179.9795 0.0003 -1.763 178.2579 -179.9722 0.8058 0.0069 -179.2151 -0.0059 179.2381 -179.8248 -0.5808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 270 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 12971 LenP2D= 40626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.15D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00232 0.00247 0.00362 0.00515 0.00572 0.00720 0.00802 0.00843 0.01098 0.01325 0.01542 0.01731 0.01769 0.01884 0.01987 0.02097 0.02107 0.02127 0.02175 0.02220 0.02314 0.02331 0.02492 0.03018 0.03689 0.04106 0.04685 0.05035 0.05141 0.05257 0.05345 0.05483 0.05673 0.05753 0.05852 0.05966 0.06009 0.06125 0.06672 0.06891 0.07129 0.07374 0.07735 0.08052 0.09370 0.10075 0.12007 0.13155 0.14374 0.14853 0.15066 0.15649 0.15722 0.15863 0.15902 0.15940 0.15991 0.15996 0.16003 0.16021 0.16025 0.16033 0.16064 0.16088 0.16203 0.16222 0.16280 0.16386 0.16476 0.17644 0.18014 0.19265 0.22107 0.22454 0.22875 0.22941 0.23469 0.24544 0.24635 0.25167 0.25576 0.26192 0.27172 0.29595 0.30365 0.31001 0.31342 0.31960 0.32180 0.32876 0.33859 0.33994 0.34069 0.34194 0.34275 0.34389 0.34401 0.34427 0.34466 0.34523 0.34549 0.34617 0.34626 0.34752 0.34841 0.34973 0.35150 0.35219 0.35309 0.35450 0.35859 0.35991 0.37225 0.37506 0.39493 0.40026 0.41497 0.44169 0.45424 0.45864 0.46549 0.47470 0.47673 0.51088 0.56927 0.61662 0.79404 4.39078 RFO step: Lambda=-8.01597331D-07. 1 2 3 0.00161012 0.00000164 0.00000000 0.00000164 0.00000116 0.00000116 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 R45 R46 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 A80 A81 A82 A83 A84 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 3.49536 8.71915 3.58288 3.00020 2.85397 2.90656 2.89825 2.64978 2.64604 1.92211 2.93545 2.90196 2.13780 2.85924 2.09000 2.09629 2.07960 2.08250 2.08164 2.08495 2.07843 2.16437 2.08427 2.12810 2.07714 2.08549 2.09378 2.08144 2.75482 2.63684 2.72299 2.68739 2.05790 2.66808 2.66318 2.07067 2.69939 2.66215 2.07047 2.06859 2.11077 2.10994 2.11005 2.08093 2.08308 2.08271 1.33308 1.75872 0.94911 1.98048 1.88648 1.88324 1.94498 1.93534 1.82561 1.90405 2.19055 2.18841 1.93846 1.95683 1.72480 1.95079 1.95615 1.92588 1.96906 1.91681 1.92783 1.89272 1.88386 1.87048 1.91293 1.89212 1.91586 1.90824 1.92242 1.91197 1.88459 1.92002 1.78283 1.92190 1.95935 1.98792 1.88427 1.80086 1.91831 1.94293 1.92404 1.98727 1.86800 1.98597 1.96331 1.86617 1.86666 1.90690 2.23151 2.18946 1.86145 1.87005 2.33338 2.07953 1.91596 2.11322 2.25397 1.87324 2.27335 2.13652 2.06931 2.11468 2.09905 2.10974 2.05515 2.11731 2.04819 2.12787 2.10712 2.11551 2.07038 2.09729 2.21800 1.27781 0.62667 1.86926 1.85638 1.87807 1.91430 1.84440 1.92029 1.92169 1.94423 1.91639 -0.42858 2.76014 -1.28376 1.90496 -3.05097 -1.32252 2.11896 -1.05765 0.67080 -2.17090 -1.01109 -3.08203 1.13339 -2.13615 2.07609 0.00833 -1.01022 1.18620 -3.06740 1.15621 -2.93056 -0.90097 3.12131 -0.96546 1.06413 1.11482 -3.08669 -0.99877 -1.01949 1.06219 -3.13308 -3.04556 -0.96387 1.12404 3.02657 -1.15875 0.95822 -1.06902 1.02884 -3.13738 1.02318 3.12104 -1.04518 -3.01061 -0.95224 1.17332 1.09369 -3.13111 -1.00556 -1.00495 1.05343 -3.10421 0.00411 -3.12883 3.12678 -0.00617 -0.00661 3.12150 -3.12930 -0.00119 -3.02516 -0.91152 1.14791 1.05825 -3.11130 -1.05187 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2.08548 2.09378 2.08140 2.75484 2.63672 2.72291 2.68735 2.05790 2.66803 2.66316 2.07067 2.69931 2.66211 2.07046 2.06859 2.11076 2.10968 2.10999 2.08091 2.08309 2.08269 1.33340 1.75861 0.95060 1.98051 1.88640 1.88349 1.94533 1.93492 1.82547 1.90406 2.19047 2.18850 1.93849 1.95707 1.72502 1.95054 1.95567 1.92619 1.96889 1.91678 1.92781 1.89270 1.88399 1.87060 1.91277 1.89215 1.91588 1.90820 1.92243 1.91211 1.88465 1.91995 1.78214 1.92192 1.95984 1.98807 1.88421 1.80120 1.91839 1.94260 1.92402 1.98727 1.86788 1.98591 1.96369 1.86611 1.86650 1.90689 2.23120 2.18975 1.86148 1.87004 2.33334 2.07959 1.91593 2.11308 2.25413 1.87325 2.27337 2.13649 2.06927 2.11473 2.09905 2.10951 2.05539 2.11730 2.04818 2.12787 2.10713 2.11553 2.07038 2.09727 2.21943 1.27983 0.62513 1.86939 1.85640 1.87795 1.91445 1.84444 1.92016 1.92169 1.94423 1.91633 -0.42848 2.76011 -1.28555 1.90304 -3.05362 -1.32382 2.12136 -1.06161 0.66819 -2.16981 -1.01072 -3.08175 1.13379 -2.13713 2.07502 0.00738 -1.01059 1.18570 -3.06733 1.15626 -2.93064 -0.90049 3.12128 -0.96563 1.06453 1.11520 -3.08643 -0.99832 -1.01929 1.06226 -3.13281 -3.04514 -0.96359 1.12453 3.02634 -1.15898 0.95775 -1.06903 1.02883 -3.13763 1.02276 3.12063 -1.04583 -3.01060 -0.95245 1.17335 1.09378 -3.13126 -1.00546 -1.00499 1.05316 -3.10423 0.00417 -3.12844 3.12740 -0.00520 -0.00671 3.12145 -3.12997 -0.00182 -3.02496 -0.91148 1.14807 1.05831 -3.11139 -1.05184 -1.11400 0.99948 3.05903 -3.10304 -1.04573 1.13498 -0.91334 1.14397 -2.95851 1.27534 -2.95053 -0.76983 1.17081 -2.01832 -0.95631 2.13775 -2.97743 0.11663 3.09701 -0.02113 -0.00418 -3.12232 -3.10230 0.02936 0.00011 3.13178 0.00667 -3.12277 3.12885 -0.00060 3.11552 -0.04446 -0.00041 3.12280 -3.12694 0.01436 -0.00054 3.14076 -3.09034 0.00258 0.06946 -3.12081 3.09054 -0.05003 -0.00384 3.13878 0.00271 -3.13992 -3.13860 0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000061 0.008269 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.225057e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 18 19 19 19 15 18 19 4 6 7 8 12 13 36 5 9 20 10 21 22 23 24 25 26 27 28 29 30 31 32 33 34 11 12 13 14 35 16 15 37 17 17 38 39 40 41 42 43 44 45 1.8497 4.614 1.896 1.5876 1.5103 1.5381 1.5337 1.4022 1.4002 1.0171 1.5534 1.5357 1.1313 1.513 1.106 1.1093 1.1005 1.102 1.1016 1.1033 1.0999 1.1453 1.1029 1.1261 1.0992 1.1036 1.108 1.1014 1.4578 1.3954 1.4409 1.4221 1.089 1.4119 1.4093 1.0958 1.4285 1.4087 1.0956 1.0946 1.117 1.1165 1.1166 1.1012 1.1023 1.1021 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A80 A81 A82 A83 A84 15 15 18 4 4 4 6 6 7 12 12 13 2 2 2 5 5 9 4 4 4 10 10 21 2 2 2 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 4 4 4 32 32 33 5 5 11 10 10 13 3 3 10 3 3 11 11 11 15 1 1 14 13 13 17 15 15 16 1 1 1 40 40 41 1 1 1 43 43 44 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 6 7 8 7 8 8 13 36 36 5 9 20 9 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 12 12 13 14 14 10 35 35 11 16 16 15 37 37 14 17 17 17 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 76.38 100.7673 54.3798 113.4731 108.0872 107.9019 111.4391 110.887 104.6 109.0941 125.5093 125.3869 111.0658 112.1183 98.8238 111.772 112.0792 110.3446 112.8191 109.8252 110.4563 108.4446 107.937 107.1707 109.6028 108.4104 109.7706 109.3343 110.1466 109.548 107.9793 110.0089 102.1487 110.1169 112.2626 113.8993 107.9607 103.1814 109.9111 111.3215 110.2395 113.8623 107.0286 113.7879 112.4891 106.9238 106.9518 109.2575 127.8564 125.4469 106.6533 107.1462 133.6926 119.1485 109.7762 121.0784 129.1432 107.3288 130.2533 122.4134 118.5625 121.1621 120.267 120.8794 117.7513 121.3128 117.3529 121.9178 120.7293 121.2096 118.6243 120.1661 127.0823 73.2132 35.9053 107.1008 106.3628 107.6057 109.6816 105.6763 110.0243 110.1048 111.3959 109.8009 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 13 13 36 36 12 12 36 36 2 2 2 9 9 9 20 20 20 2 2 2 5 5 5 20 20 20 4 4 21 21 22 22 5 5 12 12 5 5 11 11 10 10 14 14 10 10 13 13 3 3 11 11 11 11 37 37 1 1 14 14 13 13 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 14 17 14 17 40 41 42 40 41 42 43 44 45 43 44 45 5 9 20 5 9 20 5 9 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 35 10 35 11 16 11 16 10 21 22 10 21 22 10 21 22 32 33 34 32 33 34 32 33 34 11 12 11 12 11 12 13 14 13 14 3 35 3 35 3 16 3 16 15 37 15 37 17 38 17 38 1 17 1 17 16 39 16 39 15 39 15 -24.5557 158.1445 -73.5542 109.146 -174.8079 -75.7751 121.4077 -60.5988 38.434 -124.3832 -57.9313 -176.5874 64.9387 -122.3924 118.9514 0.4775 -57.8815 67.9641 -175.7488 66.2457 -167.9088 -51.6217 178.8377 -55.3168 60.9703 63.8743 -176.8541 -57.2253 -58.4126 60.859 -179.5123 -174.4976 -55.2259 64.4028 173.41 -66.3917 54.9017 -61.2502 58.9481 -179.7584 58.6239 178.8222 -59.8844 -172.4954 -54.5591 67.226 62.664 -179.3996 -57.6145 -57.5794 60.357 -177.8579 0.2357 -179.2689 179.1512 -0.3534 -0.3788 178.849 -179.2959 -0.0681 -173.3286 -52.2263 65.7703 60.6334 -178.2642 -60.2677 -63.8391 57.2633 175.2598 -177.6884 -59.8021 65.1288 -52.2291 65.6572 -169.4119 73.2065 -168.9071 -43.9762 66.9982 -115.7234 -54.886 122.3924 -170.6756 6.6028 177.4509 -1.192 -0.2351 -178.878 -177.7519 1.701 0.0054 179.4583 0.3763 -178.9256 179.2528 -0.0492 178.4992 -2.5529 -0.0159 178.932 -179.1467 0.8356 -0.0199 179.9624 -177.0532 0.1496 3.9892 -178.808 177.0622 -2.8915 -0.2252 179.8211 0.1542 -179.8927 -179.8283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 0 0 0 252.24959999999987 AuxInfo=1/0/N:9,6,7,8,18,19,17,16,5,14,12,4,10,15,11,13,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.4,19.3/rA:45S3N4NCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s2;s4;s5;s10;s3s10;s3s11;s11;s1s14;s13;s15s16;s1;s1;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.900122 0.000000 5.914175 5.909208 0.000000 6.422809 1.521831 4.485925 0.000000 5.940569 2.496078 3.651475 1.534418 0.000000 8.013081 1.521990 6.496018 2.485295 2.939535 0.000000 5.917369 1.521919 6.231427 2.485135 2.903754 2.485386 0.000000 7.696464 1.521933 6.912968 2.485303 3.841873 2.485279 2.485294 0.000000 7.766879 2.460618 4.771846 1.523079 2.529343 2.882298 3.814272 2.882373 0.000000 5.366328 3.820938 2.195342 2.543784 1.502690 4.424193 4.085884 4.992538 3.278880 0.000000 4.077315 4.596083 2.230872 3.455613 2.590249 5.434538 4.465237 5.687550 4.423632 1.407862 0.000000 6.326330 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6.432729 7.782211 8.730816 8.814274 7.317747 9.607342 4.218949 3.771391 3.798058 1.773628 0.000000 8.851384 2.164493 6.711562 2.796904 3.430677 1.091837 3.441265 2.673527 2.577681 4.812041 5.966704 5.398301 7.027372 6.478932 7.866876 8.337902 8.684239 7.899805 9.871454 3.762630 3.814012 3.110259 1.809834 1.767735 0.000000 6.543736 2.134045 7.322810 3.409637 3.962391 2.838245 1.095126 2.569143 4.577134 5.180107 5.526073 6.410342 6.899355 5.146499 6.297368 7.815886 7.528374 5.130710 7.604036 3.584619 3.497257 4.519374 3.293456 2.557688 3.764600 0.000000 5.809205 2.164083 6.089563 2.893447 2.729449 2.593097 1.092220 3.421780 4.235133 3.925526 4.307341 5.184173 5.688216 4.051406 5.307102 6.662672 6.474799 4.798174 7.132165 3.293956 1.960428 3.237349 2.426431 2.745022 3.655870 1.762723 0.000000 5.036050 2.144492 5.885602 2.591023 3.048151 3.418256 1.093737 2.840125 4.029525 3.887122 3.967658 5.174848 5.312030 3.506357 4.632995 6.137820 5.826393 3.741017 6.001346 2.346046 2.651542 3.946978 3.664920 3.689431 4.272039 1.786768 1.812755 0.000000 8.069040 2.134288 7.860097 3.418926 4.615768 2.794510 2.605325 1.095112 3.919914 5.852401 6.469598 6.827072 7.702328 6.408308 7.601097 8.736864 8.667012 6.624828 8.815081 3.597177 4.664702 5.029271 3.784677 2.579106 3.111553 2.212433 3.529118 3.092937 0.000000 7.199578 2.142748 6.713823 2.622645 4.059699 3.424976 2.797390 1.093871 3.112958 4.950290 5.446101 5.838007 6.536232 5.468735 6.573686 7.502793 7.495581 5.875425 7.692811 2.331738 4.353373 4.707471 4.269041 3.743613 3.637590 2.972565 3.835821 2.716613 1.790251 0.000000 8.621875 2.160917 7.168096 2.844084 4.233506 2.624703 3.431026 1.092418 2.637726 5.371968 6.245694 6.051151 7.296225 6.554074 7.808871 8.455905 8.660528 7.405934 9.278123 3.186449 4.683560 4.465453 3.646839 2.940526 2.345930 3.540393 4.244849 3.858715 1.767725 1.809564 0.000000 7.730814 3.415186 4.039031 2.144386 2.789910 3.899017 4.617483 3.846825 1.097340 3.012342 4.134988 2.960146 4.646597 5.131839 6.302758 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5.686179 3.857447 2.434124 4.650885 2.797841 1.409297 0.000000 4.145974 7.226452 2.551262 5.741394 5.106000 8.098396 7.385107 8.022920 5.973266 3.685795 2.500155 3.667646 1.411886 2.890858 2.471949 0.000000 2.814660 7.283194 3.763844 5.908384 5.469414 8.348986 7.229151 7.954213 6.330799 4.258381 2.831759 4.640558 2.409515 2.473678 1.428457 1.408749 0.000000 4.613974 3.448943 6.665226 3.280633 4.300907 4.956438 3.138985 3.209496 4.157598 4.815159 4.552051 6.137176 5.859090 3.730185 4.548702 6.434506 5.853974 0.000000 1.895979 6.847906 6.690264 5.971900 6.395486 8.299152 6.532408 6.863781 6.539701 5.948136 4.765486 6.963677 5.389922 3.496419 2.885538 5.042529 3.852674 3.833229 0.000000 5.228750 2.086001 4.932344 1.131274 2.239161 3.440907 2.523810 2.603990 2.201355 2.887220 3.159679 4.145829 4.489059 3.065022 4.330300 5.458924 5.369646 2.221389 4.917625 0.000000 5.849299 2.763094 4.314156 2.191228 1.105978 3.299339 2.649538 4.177094 3.510380 2.138078 2.939490 3.288059 4.181186 3.329896 4.695976 5.361074 5.548453 4.221907 6.332937 2.557676 0.000000 7.178213 2.884458 4.024222 2.201819 1.109308 2.784529 3.565220 4.270981 2.819087 2.133937 3.520614 2.668138 4.429967 4.409498 5.765113 5.805824 6.347682 5.264558 7.492539 3.154406 1.782735 0.000000 8.410258 2.146421 6.243115 2.859240 2.739813 1.100475 2.744308 3.460051 3.629236 4.191501 5.401552 4.894829 6.519860 5.918379 7.326121 7.839721 8.169635 5.433008 8.523278 3.770335 2.808143 2.229789 0.000000 9.124565 2.132268 7.707326 3.529625 4.085908 1.102012 2.746594 2.687368 4.133861 5.566581 6.624113 6.399087 7.850861 6.900393 8.281655 9.106255 9.275639 5.360469 8.929022 4.214385 4.143589 3.827186 1.796803 0.000000 8.923498 2.149367 6.564018 2.808448 3.386667 1.101558 3.474281 2.783446 2.823571 4.660381 5.863248 5.241470 6.904810 6.424577 7.803400 8.221778 8.596566 5.464658 8.688983 3.780651 3.913395 2.939986 1.805415 1.800059 0.000000 7.467299 2.151890 7.749252 3.485667 4.087265 2.750718 1.103310 2.610269 4.707513 5.461595 6.045310 6.670708 7.456479 5.811413 7.054991 8.480559 8.284246 3.742062 7.315210 3.505190 3.653837 4.431759 3.094891 2.516731 3.753791 0.000000 6.565077 2.175560 6.291290 2.809210 2.741138 2.762023 1.099857 3.410643 4.278214 4.047975 4.667716 5.243176 6.033565 4.594391 5.895153 7.096410 7.015476 3.843549 6.807175 2.957621 2.009664 3.159004 2.528773 3.104873 3.768553 1.806018 0.000000 5.674657 2.102133 6.575360 2.598119 3.330454 3.436864 1.145333 2.545418 3.948513 4.373354 4.603094 5.721759 6.040401 4.134043 5.303441 6.915930 6.581707 2.049022 5.468459 2.080803 2.951269 4.098288 3.747311 3.738658 4.242293 1.867233 1.882063 0.000000 8.222278 2.147538 8.166233 3.479148 4.719354 2.747912 2.599248 1.102946 4.007588 5.996529 6.637527 7.080642 7.963757 6.510905 7.730667 9.006024 8.882021 3.782842 7.583002 3.552918 4.814289 4.989602 3.717587 2.464650 3.173802 2.290943 3.615492 2.879847 0.000000 6.610471 2.099544 7.039018 2.599071 4.041344 3.422166 2.558864 1.126141 3.146622 4.993954 5.327730 6.168794 6.632290 5.039244 6.147638 7.529269 7.297348 2.168998 5.835872 2.181773 4.237550 4.655955 4.232399 3.691213 3.757587 2.903019 3.572587 2.149238 1.840630 0.000000 8.112851 2.169934 7.222132 2.807623 4.239530 2.735347 3.410007 1.099177 2.635653 5.288616 6.006508 6.173412 7.162640 6.128747 7.340443 8.241728 8.299274 3.955771 7.374593 3.089421 4.741526 4.445901 3.766785 2.999817 2.556799 3.619241 4.287858 3.561985 1.806511 1.864909 0.000000 6.545531 3.523233 3.802203 2.137462 2.694252 4.139412 4.659530 3.967932 1.103593 2.599877 3.279421 3.022128 3.951032 4.034735 5.126079 5.087555 5.569295 4.523230 6.228448 2.581461 3.722373 3.040075 4.402905 5.149956 3.789751 5.574899 4.897788 4.576536 5.044671 3.965267 3.681710 0.000000 7.963235 2.889499 5.021316 2.226755 2.906935 2.917321 4.339376 3.345212 1.107983 3.533432 4.621602 3.888305 5.411379 5.379814 6.628128 6.675162 7.186384 5.139280 7.637025 3.147750 3.897802 2.725678 3.328097 3.870945 2.236507 5.028214 4.632197 4.640494 4.256227 3.844117 2.830649 1.776918 0.000000 7.123138 2.909741 5.535619 2.205764 3.524148 3.658715 4.213382 2.672377 1.101449 4.005144 4.601470 4.691211 5.512957 4.949646 6.056341 6.546558 6.763214 3.935606 6.427247 2.476069 4.366873 3.870956 4.340063 4.427976 3.263301 4.891782 4.820328 4.100384 3.729270 2.733975 2.139433 1.771987 1.801616 0.000000 7.508963 5.266691 2.174532 4.053414 2.985756 5.251775 6.023179 6.417613 3.922631 2.247525 3.357958 1.088996 3.310098 4.746562 5.738594 4.650525 5.700269 6.890374 8.003061 4.770185 3.750062 2.637481 4.765564 6.328575 5.041704 6.984984 5.608205 6.286659 7.312596 6.624174 6.340483 3.358516 3.794211 4.959882 0.000000 6.769936 7.094790 1.017136 5.621160 4.677381 7.456504 7.651409 8.094316 5.474378 3.265043 3.272563 2.158136 2.155157 4.555054 4.932867 2.912163 4.275199 7.649671 7.469528 5.911291 5.259465 4.817868 7.046108 8.547925 7.316002 8.721127 7.252089 7.584819 9.091098 7.986728 8.067000 4.542628 5.705575 6.308871 2.557294 0.000000 2.981877 4.221050 4.487891 3.254413 3.209929 5.477765 3.872361 4.893469 4.297366 2.998730 2.199035 4.270720 3.473292 1.095751 2.177951 3.986376 3.464950 2.793390 3.378478 2.459958 2.984767 4.310849 5.439243 6.227254 5.985741 4.877818 3.812129 3.138722 5.668947 4.229635 5.518455 4.128520 5.242870 4.681225 5.236096 5.465964 0.000000 4.995368 8.205932 2.899289 6.690113 6.005712 9.003809 8.429108 9.006460 6.787100 4.527025 3.499193 4.219602 2.197633 3.986473 3.466758 1.095646 2.182293 7.496094 5.894525 6.475941 6.312639 6.600154 8.714465 10.038444 9.058006 9.528689 8.115455 7.992198 10.010714 8.541641 9.158442 5.827216 7.411919 7.365460 5.073251 2.872769 5.081937 0.000000 2.894889 8.297876 4.700556 6.947407 6.555210 9.407044 8.186918 8.899330 7.345289 5.351961 3.925873 5.680504 3.411914 3.449274 2.176450 2.175466 1.094650 6.592611 3.976794 6.343144 6.598538 7.441259 9.243454 10.315132 9.662716 9.218034 7.991909 7.473426 9.813408 8.176111 9.253105 6.568764 8.224037 7.708904 6.721617 5.075465 4.346816 2.518680 0.000000 5.362027 3.916610 7.770738 4.108153 5.236119 5.364875 3.507295 3.324677 4.911227 5.880640 5.667980 7.201920 6.973785 4.814568 5.545914 7.517641 6.871846 1.116974 4.395497 3.156775 5.111826 6.126736 5.960075 5.562516 5.899227 3.798722 4.359867 2.480128 3.622603 2.271020 4.108108 5.405617 5.822984 4.525241 7.909194 8.753432 3.850816 8.574064 7.545264 0.000000 4.422634 3.995624 6.403440 3.483246 4.570324 5.483767 4.025556 3.633885 3.995479 4.813327 4.409181 6.023701 5.561470 3.623482 4.277633 6.032222 5.457295 1.116532 3.331018 2.407312 4.711151 5.547111 6.002900 5.999489 5.803342 4.700448 4.704215 3.019000 4.375158 2.567773 4.117221 4.173947 5.058390 3.628136 6.815364 7.336921 2.929782 7.040621 6.146190 1.796587 0.000000 3.766901 4.081344 6.606718 3.812812 4.485672 5.552935 3.441179 4.137718 4.873643 4.850720 4.359156 6.206391 5.651758 3.288317 3.950470 6.085459 5.344248 1.116592 3.275930 2.743331 4.192443 5.523970 5.847850 5.976611 6.172037 4.089714 3.893021 2.313253 4.644585 3.185346 4.956850 5.102418 5.863455 4.824278 7.051540 7.596103 2.277258 7.164195 6.016905 1.788052 1.802108 0.000000 2.492720 7.243425 6.490026 6.210231 6.657055 8.660923 7.140770 7.214451 6.534504 6.039817 4.826101 6.898524 5.223178 3.759789 3.033304 4.755266 3.657767 4.414297 1.101180 5.222160 6.760485 7.716502 8.913186 9.362619 8.923448 7.975827 7.437590 6.117443 8.026000 6.212863 7.577797 6.084795 7.622852 6.376896 7.927588 7.179647 3.884865 5.490234 3.690244 5.024198 3.677771 4.062825 0.000000 2.437063 7.624086 7.768919 6.888621 7.363133 9.104346 7.185777 7.535491 7.501554 6.996186 5.822474 8.043175 6.449228 4.504814 3.837566 6.025199 4.757084 4.392178 1.102319 5.796852 7.222555 8.467830 9.360764 9.652115 9.544590 7.867268 7.499718 6.077967 8.155899 6.461173 8.096600 7.256813 8.604172 7.318819 9.083301 8.539657 4.286927 6.831304 4.712957 4.725602 3.982890 3.779455 1.806155 0.000000 2.498088 5.867266 6.551864 5.110460 5.703707 7.345587 5.567956 5.801759 5.727642 5.475275 4.486603 6.606644 5.354026 3.244965 3.104643 5.296749 4.276905 2.746590 1.102122 4.011995 5.651815 6.797035 7.642178 7.927364 7.750535 6.314335 5.946653 4.480450 6.496309 4.756185 6.342840 5.561336 6.828276 5.559929 7.594343 7.412563 2.847124 6.247231 4.644685 3.314587 2.266727 2.296408 1.820099 1.803572 0.000000 0.4269327 0.2241981 0.1612125 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= 246 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 13060 LenP2D= 40954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.28D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 246 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1130.58094174339 -1129.82934132825 0.751600415138 -1130.14638843904 -0.317047110790 -1127.52152848460 2.624859954445 -1130.84661887115 -3.325090386559 -1128.78448455109 2.062134320061 -1131.18543329981 -2.400948748717 -1131.23132036945 -0.045887069642 -1131.33649344713 -0.105173077674 -1131.39640373781 -0.059910290679 -1131.42357144401 -0.027167706201 -1131.35481010212 0.068761341891 -1131.20903321004 0.145776892075 -1131.20888700364 0.000146206406 -1131.18466279486 0.024224208779 -1131.12322906766 0.061433727195 -1130.56977376453 0.553455303128 -1131.31372552832 -0.743951763783 -1131.00473504724 0.308990481081 -1131.37741409832 -0.372679051082 -1131.21862790623 0.158786192090 -1131.41945329635 -0.200825390122 -1131.40160325363 0.017850042715 -1131.39636820095 0.005235052680 -1131.41006707397 -0.013698873011 -1131.37578004427 0.034287029696 -1131.42231329354 -0.046533249269 -1131.42671115054 -0.004397857002 -1131.43224059970 -0.005529449157 -1131.43431709514 -0.002076495441 -1131.43231261455 0.002004480590 -1131.43183964610 0.000472968445 -1131.43458928795 -0.002749641846 -1131.43500708554 -0.000417797593 -1131.43502546469 -0.000018379144 -1131.43502807090 -0.000002606213 -1131.43502811342 -0.000000042523 -1131.43502810202 0.000000011403 -1131.43502812054 -0.000000018522 -1131.43502812081 -0.000000000271 -1131.43502812085 -0.000000000036 -1131.43502812091 -0.000000000057 -1131.43502812086 0.000000000045 -1131.43502812 43 1.128536999591e+03 -5.917029701631e+03 2.023468261395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.34378841e+00 1.57335494e+00 -8.49506802e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 7 7 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 1 1 1 1 1 1 1 0.049244202 -0.039916268 0.071854086 -0.006158575 -0.001146123 0.002736771 0.028570608 -0.023018915 -0.009816372 -0.001667144 -0.019204687 0.004719100 0.012230444 -0.015185161 0.005468149 -0.016181769 0.007044076 0.012874465 0.009696584 0.023826524 0.010713714 -0.015385882 0.015703237 -0.015697842 0.007145222 -0.012772180 -0.011167656 -0.032334691 0.043764210 0.010726331 -0.003087628 -0.001770557 0.001839749 -0.030757040 -0.043880790 -0.007194741 0.012632912 -0.013997874 -0.004488477 -0.019249247 0.032545217 0.011880598 0.002557716 -0.014908066 -0.008484975 0.005479809 -0.027203146 -0.005189283 0.025245652 0.020505980 -0.004205521 -0.054804637 0.047539012 -0.029268040 0.016101257 0.005488534 -0.031337202 0.004780199 0.004730598 -0.001421006 0.000928463 0.011361380 0.003505665 -0.007089643 -0.003508834 0.000761901 0.002957513 -0.003499114 0.000125205 -0.002246592 0.006294455 0.001874246 -0.000193800 -0.003994793 -0.001457197 -0.003148195 0.005106672 -0.000661026 0.003801379 -0.002587265 0.000895776 0.005051312 -0.001758670 -0.000812018 -0.001156657 0.005483154 0.002856929 0.003478167 -0.000643284 -0.003432392 -0.000063515 -0.003030271 -0.002455151 0.009103767 -0.006880435 -0.000173152 -0.003583459 -0.001236289 0.005270593 -0.003769352 0.003630911 -0.004514539 -0.005237819 -0.000922591 0.001727516 0.003176150 -0.004424755 -0.001154796 -0.002763034 0.008756222 0.000587004 0.004976943 -0.004664925 -0.001492721 0.006143130 0.002968143 -0.001428203 -0.006421809 0.000837620 -0.006258390 0.003657230 0.006700682 -0.000104116 -0.001732290 -0.002959257 0.003958666 0.001354928 -0.003775187 0.001209480 0.001845207 0.006351100 0.000871181 -0.003126019 -0.001748290 -0.004242308 0.071854086 0.015528763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1131.62487354185 -1131.62495692162 -0.000083379771 -1131.62495674820 0.000000173424 -1131.62507036392 -0.000113615725 -1131.62507023070 0.000000133221 -1131.62507083312 -0.000000602423 -1131.62507113145 -0.000000298330 -1131.62507117398 -0.000000042523 -1131.62507117461 -0.000000000635 -1131.62507117476 -0.000000000146 -1131.62507117479 -0.000000000026 -1131.62507117 11 1.126637610655e+03 -5.861668706092e+03 1.996782941939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.049608 -14.119047 -14.043887 -9.960251 -9.942130 -9.935454 -9.934009 -9.926151 -9.917601 -9.915604 -9.911455 -9.905469 -9.901595 -9.900413 -9.896592 -9.894839 -9.890408 -9.881698 -9.772079 -7.650434 -5.674056 -5.669157 -5.658910 -0.917997 -0.897502 -0.762735 -0.743854 -0.703757 -0.692557 -0.687091 -0.664927 -0.651830 -0.643028 -0.625885 -0.600601 -0.572788 -0.542838 -0.538215 -0.521173 -0.502124 -0.490559 -0.482152 -0.469138 -0.457903 -0.449171 -0.432986 -0.424419 -0.404898 -0.394113 -0.392373 -0.379223 -0.378352 -0.374499 -0.365270 -0.362745 -0.358442 -0.348779 -0.346340 -0.343140 -0.338238 -0.337949 -0.337126 -0.326632 -0.315870 -0.313283 -0.306474 -0.287997 -0.283806 -0.252379 -0.242540 -0.240553 -0.237680 -0.196909 -0.179402 -0.160779 -0.073028 -0.042015 -0.012787 0.018318 0.024489 0.045522 0.049448 0.051941 0.054945 0.066085 0.069132 0.075848 0.087120 0.088479 0.104035 0.105563 0.114197 0.120158 0.122600 0.125428 0.128690 0.131324 0.143856 0.151458 0.157098 0.159580 0.162008 0.164629 0.169982 0.176209 0.181112 0.183919 0.185881 0.196691 0.200929 0.205316 0.213471 0.221178 0.221898 0.232524 0.240389 0.246330 0.252022 0.261380 0.263320 0.268561 0.271369 0.283613 0.288658 0.291731 0.297032 0.304323 0.306398 0.311575 0.315534 0.325520 0.329712 0.335305 0.337043 0.338945 0.344954 0.352149 0.357301 0.360924 0.368380 0.376560 0.382402 0.388109 0.393720 0.398889 0.408785 0.411648 0.412857 0.417593 0.426061 0.435144 0.450510 0.457009 0.461234 0.466780 0.474753 0.490183 0.503644 0.521293 0.528977 0.533547 0.534976 0.554271 0.560550 0.570845 0.587860 0.606262 0.616301 0.616428 0.634986 0.657978 0.658690 0.666676 0.671471 0.695548 0.701729 0.748901 0.779554 0.791361 0.820663 0.827019 0.842175 0.856331 0.867297 0.884080 0.923777 0.940731 0.947912 0.956048 0.961637 0.968337 0.984567 0.995451 0.997816 1.019399 1.031242 1.042193 1.055570 1.079111 1.080202 1.089514 1.101642 1.109475 1.115314 1.134076 1.136693 1.154545 1.161054 1.174359 1.182257 1.196868 1.199568 1.230574 1.239093 1.255204 1.276331 1.281940 1.296226 1.312895 1.337910 1.379969 1.409208 1.421069 1.458036 1.481382 1.489553 1.580461 5.176709 5.207919 5.237159 7.478709 22.332487 22.489837 22.524480 22.566360 22.571440 22.591908 22.597946 22.609716 22.619978 22.652334 22.664131 22.696231 22.701867 22.723813 22.764387 22.816899 31.463257 31.496228 191.727912 121.096280 22.050332 22.045348 15.955870 15.958537 15.954019 15.955343 15.955277 15.955367 15.956071 15.956167 15.954390 15.955134 15.952379 15.955794 15.955557 15.953328 15.956608 15.962688 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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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74104 1.22737 0.97766 1.00827 1.07092 0.86799 1.80449 1.79343 1.79746 0.21049 0.21185 0.21161 0.77079 0.63379 0.68022 0.78105 0.44383 0.62045 1.15952 0.83078 0.83156 0.78400 0.97657 0.99372 0.99741 0.16700 0.19788 0.17165 1.15912 0.83117 0.82530 0.72206 0.97880 0.99457 1.15054 0.12800 0.16324 0.45198 1.17447 0.81388 0.73121 0.61310 0.84530 0.83993 0.85630 0.10034 0.03021 -0.04296 1.17422 0.81407 0.71712 0.70746 0.89675 0.89296 0.89687 0.16465 0.15950 0.17286 1.17430 0.81421 0.73837 0.69113 0.79828 0.93007 0.94639 0.10088 0.18571 0.20291 1.17433 0.81407 0.73449 0.73509 0.96552 0.86595 0.81877 0.20613 0.13283 0.12410 1.17432 0.81409 0.73435 0.73476 1.00516 0.84085 0.81276 0.24216 0.12467 0.11038 1.17420 0.81429 0.71964 0.72826 0.92030 0.91982 0.88480 0.22786 0.22049 0.17154 1.17428 0.81395 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0.000011270 -0.000008223 -0.000041704 0.000031615 -0.000033965 -0.000075554 -0.000011897 0.000042336 0.000004819 -0.000081527 0.000009919 0.000010377 0.000152734 0.000184850 -0.000026589 -0.000032006 -0.000132969 0.000058212 0.000075573 0.000015009 0.000038195 0.000002959 -0.000018569 -0.000043692 0.000001226 0.000012532 -0.000005582 0.000009598 0.000015741 -0.000008420 0.000009129 -0.000012435 0.000003151 -0.000000536 -0.000000765 0.000005886 0.000002450 -0.000010314 0.000002548 -0.000010836 -0.000003949 0.000000970 0.000072410 -0.000014277 -0.000066439 0.000016200 -0.000000621 -0.000005000 -0.000066077 -0.000002371 0.000040576 -0.000016526 0.000008081 0.000024515 0.000004423 0.000021748 -0.000010753 0.000015670 -0.000018313 0.000009183 -0.000009205 -0.000047768 -0.000000577 0.000014511 -0.000010684 0.000017343 -0.000013498 0.000004572 0.000000920 0.000007404 -0.000023543 0.000007174 -0.000007139 0.000002463 0.000009071 -0.000006208 -0.000007304 0.000010415 -0.000046042 -0.000098921 0.000034936 -0.000043785 0.000020077 0.000117028 0.000022234 -0.000056204 -0.000132935 0.000002089 0.000009514 0.000010723 0.000004874 0.000014492 -0.000012269 0.000014287 0.000004298 -0.000004899 252.24959999999987 AuxInfo=1/0/N:9,6,7,8,19,17,16,5,14,12,4,10,15,11,13,3,2,1;18/E:(2,3,4);/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.4;1.3/rA:45SN4NCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s2;s4;s5;s10;s3s10;s3s11;s11;s1s14;s13;s15s16;;s1;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000021728 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H26N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.24959999999987 0 1 AuxInfo=1/0/N:9,6,7,8,19,17,16,5,14,12,4,10,15,11,13,3,2,1;18/E:(2,3,4);/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.4;1.3/rA:45SN4NCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s2;s4;s5;s10;s3s10;s3s11;s11;s1s14;s13;s15s16;;s1;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8512.inp" -scrdir="/scratch/" chk=000021728-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 000021728 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 32 14 14 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 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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| 0.000274 0.000075 0.069062 0.025433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.566718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.6231041702 250 572 250 76 76 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 45 45 45 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 0 0 0 0 252.24959999999987 AuxInfo=1/0/N:9,6,7,8,19,17,16,5,14,12,4,10,15,11,13,3,2,1;18/E:(2,3,4);/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.4;1.3/rA:45SN4NCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s2;s4;s5;s10;s3s10;s3s11;s11;s1s14;s13;s15s16;;s1;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.101099 0.000000 6.024558 6.167941 0.000000 6.145860 1.587639 4.687355 0.000000 6.104466 2.589685 3.749436 1.553374 0.000000 8.431902 1.510258 6.624697 2.590678 3.071481 0.000000 6.600914 1.538087 6.670264 2.530331 3.068265 2.518866 0.000000 7.505008 1.533685 7.178449 2.523833 3.913086 2.506927 2.430460 0.000000 6.940635 2.591289 4.684377 1.535651 2.557495 3.181609 3.900859 2.957390 0.000000 5.486521 3.948784 2.288490 2.554466 1.513044 4.520658 4.386849 5.074615 3.061191 0.000000 4.156107 4.765869 2.288858 3.338804 2.668645 5.639001 4.942844 5.696417 3.892609 1.457791 0.000000 6.429901 5.023779 1.402204 3.648143 2.585561 5.313068 5.633764 6.139535 3.702553 1.395353 2.288678 0.000000 4.645123 6.069327 1.400222 4.570695 3.809455 6.814955 6.353572 6.979230 4.801722 2.332387 1.440945 2.282834 0.000000 2.843077 4.902600 3.627020 3.677012 3.372882 6.041214 4.756447 5.644553 4.471357 2.647969 1.422107 3.695807 2.468789 0.000000 1.849664 6.254264 4.176717 5.030034 4.758858 7.438289 6.040218 6.871103 5.686180 3.857447 2.434124 4.650885 2.797841 1.409297 0.000000 4.145974 7.226452 2.551262 5.741395 5.106000 8.098396 7.385107 8.022920 5.973266 3.685796 2.500155 3.667647 1.411887 2.890858 2.471949 0.000000 2.814660 7.283194 3.763844 5.908384 5.469413 8.348986 7.229151 7.954213 6.330798 4.258381 2.831759 4.640557 2.409514 2.473678 1.428457 1.408748 0.000000 4.613975 3.448943 6.665226 3.280633 4.300907 4.956438 3.138986 3.209496 4.157597 4.815159 4.552050 6.137176 5.859089 3.730185 4.548702 6.434506 5.853974 0.000000 1.895979 6.847906 6.690264 5.971901 6.395487 8.299152 6.532409 6.863781 6.539701 5.948136 4.765486 6.963677 5.389923 3.496419 2.885538 5.042529 3.852674 3.833229 0.000000 5.228750 2.086001 4.932344 1.131274 2.239161 3.440907 2.523810 2.603991 2.201355 2.887219 3.159679 4.145828 4.489058 3.065021 4.330301 5.458923 5.369645 2.221389 4.917625 0.000000 5.849299 2.763094 4.314155 2.191228 1.105979 3.299339 2.649539 4.177094 3.510379 2.138077 2.939491 3.288059 4.181186 3.329896 4.695977 5.361074 5.548452 4.221907 6.332937 2.557676 0.000000 7.178212 2.884458 4.024222 2.201818 1.109307 2.784530 3.565220 4.270982 2.819087 2.133936 3.520614 2.668138 4.429966 4.409498 5.765113 5.805824 6.347681 5.264557 7.492539 3.154406 1.782734 0.000000 8.410259 2.146421 6.243115 2.859240 2.739814 1.100475 2.744307 3.460050 3.629235 4.191501 5.401553 4.894830 6.519860 5.918380 7.326121 7.839722 8.169636 5.433007 8.523278 3.770335 2.808144 2.229790 0.000000 9.124565 2.132268 7.707326 3.529624 4.085908 1.102011 2.746594 2.687368 4.133861 5.566581 6.624113 6.399087 7.850861 6.900393 8.281656 9.106255 9.275639 5.360469 8.929022 4.214385 4.143589 3.827187 1.796802 0.000000 8.923498 2.149367 6.564018 2.808447 3.386666 1.101559 3.474281 2.783446 2.823570 4.660381 5.863248 5.241469 6.904809 6.424577 7.803401 8.221779 8.596566 5.464658 8.688983 3.780651 3.913395 2.939986 1.805415 1.800060 0.000000 7.467299 2.151890 7.749251 3.485666 4.087265 2.750718 1.103309 2.610269 4.707513 5.461595 6.045310 6.670708 7.456479 5.811413 7.054991 8.480559 8.284246 3.742062 7.315210 3.505190 3.653837 4.431759 3.094891 2.516731 3.753791 0.000000 6.565078 2.175560 6.291290 2.809210 2.741138 2.762022 1.099857 3.410643 4.278213 4.047975 4.667716 5.243176 6.033565 4.594391 5.895153 7.096411 7.015477 3.843549 6.807175 2.957620 2.009665 3.159005 2.528773 3.104872 3.768553 1.806017 0.000000 5.674657 2.102132 6.575359 2.598119 3.330454 3.436863 1.145333 2.545418 3.948512 4.373354 4.603094 5.721758 6.040401 4.134043 5.303442 6.915929 6.581706 2.049022 5.468459 2.080803 2.951269 4.098288 3.747311 3.738658 4.242293 1.867233 1.882062 0.000000 8.222278 2.147538 8.166233 3.479147 4.719354 2.747912 2.599248 1.102946 4.007588 5.996529 6.637527 7.080641 7.963757 6.510905 7.730667 9.006024 8.882021 3.782841 7.583002 3.552918 4.814290 4.989602 3.717587 2.464650 3.173802 2.290944 3.615492 2.879846 0.000000 6.610472 2.099544 7.039018 2.599071 4.041344 3.422166 2.558864 1.126141 3.146622 4.993954 5.327730 6.168794 6.632290 5.039243 6.147638 7.529269 7.297348 2.168998 5.835872 2.181774 4.237550 4.655956 4.232398 3.691212 3.757586 2.903018 3.572587 2.149238 1.840630 0.000000 8.112851 2.169934 7.222132 2.807623 4.239530 2.735347 3.410007 1.099177 2.635653 5.288616 6.006508 6.173412 7.162640 6.128747 7.340443 8.241728 8.299273 3.955770 7.374592 3.089421 4.741526 4.445902 3.766785 2.999818 2.556799 3.619241 4.287858 3.561985 1.806511 1.864909 0.000000 6.545532 3.523233 3.802203 2.137463 2.694253 4.139413 4.659530 3.967932 1.103593 2.599878 3.279422 3.022128 3.951032 4.034735 5.126079 5.087556 5.569295 4.523229 6.228448 2.581461 3.722374 3.040075 4.402905 5.149956 3.789751 5.574899 4.897788 4.576536 5.044670 3.965267 3.681710 0.000000 7.963236 2.889498 5.021316 2.226755 2.906934 2.917321 4.339376 3.345212 1.107984 3.533432 4.621602 3.888304 5.411379 5.379814 6.628129 6.675162 7.186384 5.139280 7.637025 3.147750 3.897802 2.725678 3.328097 3.870944 2.236506 5.028213 4.632197 4.640494 4.256227 3.844117 2.830649 1.776918 0.000000 7.123139 2.909741 5.535619 2.205764 3.524147 3.658715 4.213382 2.672378 1.101449 4.005144 4.601470 4.691210 5.512957 4.949646 6.056342 6.546558 6.763213 3.935606 6.427248 2.476069 4.366873 3.870955 4.340063 4.427975 3.263300 4.891782 4.820328 4.100384 3.729270 2.733975 2.139432 1.771987 1.801616 0.000000 7.508963 5.266691 2.174532 4.053414 2.985756 5.251776 6.023179 6.417613 3.922631 2.247525 3.357959 1.088996 3.310098 4.746562 5.738594 4.650525 5.700269 6.890374 8.003061 4.770185 3.750061 2.637480 4.765564 6.328575 5.041704 6.984984 5.608206 6.286659 7.312596 6.624174 6.340483 3.358517 3.794211 4.959881 0.000000 6.769935 7.094790 1.017136 5.621160 4.677381 7.456504 7.651409 8.094316 5.474378 3.265043 3.272563 2.158136 2.155156 4.555053 4.932867 2.912163 4.275198 7.649670 7.469528 5.911290 5.259464 4.817868 7.046108 8.547925 7.316002 8.721127 7.252089 7.584819 9.091098 7.986728 8.066999 4.542628 5.705575 6.308871 2.557294 0.000000 2.981877 4.221050 4.487891 3.254413 3.209929 5.477765 3.872361 4.893469 4.297366 2.998730 2.199035 4.270720 3.473293 1.095751 2.177952 3.986376 3.464951 2.793390 3.378478 2.459958 2.984767 4.310849 5.439243 6.227254 5.985741 4.877817 3.812129 3.138722 5.668947 4.229635 5.518455 4.128521 5.242871 4.681226 5.236096 5.465964 0.000000 4.995367 8.205932 2.899289 6.690114 6.005712 9.003809 8.429108 9.006460 6.787100 4.527025 3.499193 4.219602 2.197633 3.986473 3.466757 1.095645 2.182293 7.496094 5.894526 6.475940 6.312639 6.600153 8.714466 10.038444 9.058006 9.528688 8.115455 7.992198 10.010714 8.541642 9.158442 5.827217 7.411920 7.365460 5.073251 2.872769 5.081937 0.000000 2.894889 8.297876 4.700556 6.947408 6.555211 9.407045 8.186919 8.899331 7.345289 5.351962 3.925873 5.680504 3.411914 3.449274 2.176450 2.175466 1.094650 6.592611 3.976795 6.343143 6.598538 7.441259 9.243455 10.315132 9.662716 9.218033 7.991909 7.473426 9.813408 8.176111 9.253105 6.568765 8.224037 7.708904 6.721617 5.075465 4.346816 2.518680 0.000000 5.362028 3.916609 7.770737 4.108153 5.236119 5.364874 3.507295 3.324676 4.911226 5.880640 5.667979 7.201919 6.973785 4.814567 5.545914 7.517641 6.871847 1.116974 4.395497 3.156776 5.111827 6.126736 5.960074 5.562515 5.899227 3.798722 4.359867 2.480128 3.622602 2.271020 4.108107 5.405617 5.822984 4.525241 7.909194 8.753431 3.850816 8.574064 7.545265 0.000000 4.422635 3.995624 6.403440 3.483246 4.570324 5.483767 4.025556 3.633885 3.995479 4.813327 4.409181 6.023701 5.561471 3.623482 4.277634 6.032223 5.457295 1.116532 3.331019 2.407312 4.711151 5.547111 6.002900 5.999489 5.803342 4.700448 4.704215 3.019000 4.375158 2.567773 4.117220 4.173947 5.058390 3.628136 6.815365 7.336920 2.929782 7.040622 6.146191 1.796587 0.000000 3.766901 4.081345 6.606717 3.812812 4.485672 5.552935 3.441179 4.137719 4.873643 4.850719 4.359155 6.206390 5.651757 3.288316 3.950470 6.085458 5.344247 1.116593 3.275929 2.743331 4.192444 5.523970 5.847850 5.976611 6.172037 4.089714 3.893021 2.313253 4.644585 3.185347 4.956849 5.102418 5.863455 4.824278 7.051540 7.596102 2.277257 7.164194 6.016904 1.788052 1.802108 0.000000 2.492719 7.243424 6.490025 6.210231 6.657055 8.660923 7.140770 7.214451 6.534503 6.039816 4.826100 6.898523 5.223177 3.759788 3.033303 4.755265 3.657766 4.414296 1.101180 5.222159 6.760485 7.716501 8.913186 9.362618 8.923447 7.975827 7.437589 6.117442 8.026000 6.212863 7.577797 6.084794 7.622852 6.376896 7.927587 7.179645 3.884864 5.490234 3.690243 5.024199 3.677771 4.062824 0.000000 2.437063 7.624086 7.768919 6.888622 7.363134 9.104346 7.185777 7.535491 7.501554 6.996186 5.822473 8.043174 6.449228 4.504813 3.837565 6.025198 4.757083 4.392178 1.102318 5.796852 7.222555 8.467830 9.360764 9.652115 9.544590 7.867268 7.499718 6.077967 8.155899 6.461173 8.096600 7.256813 8.604172 7.318819 9.083301 8.539656 4.286927 6.831304 4.712957 4.725603 3.982890 3.779455 1.806155 0.000000 2.498088 5.867266 6.551864 5.110460 5.703707 7.345587 5.567957 5.801759 5.727642 5.475275 4.486602 6.606643 5.354026 3.244964 3.104643 5.296748 4.276905 2.746591 1.102121 4.011995 5.651815 6.797034 7.642178 7.927364 7.750535 6.314335 5.946652 4.480450 6.496309 4.756186 6.342840 5.561336 6.828276 5.559930 7.594343 7.412562 2.847123 6.247231 4.644685 3.314588 2.266728 2.296407 1.820099 1.803572 0.000000 C16H26N2S 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 0 0 0 0 252.24959999999987 AuxInfo=1/0/N:9,6,7,8,19,17,16,5,14,12,4,10,15,11,13,3,2,1;18/E:(2,3,4);/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,17.4;1.3/rA:45SN4NCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s2;s4;s5;s10;s3s10;s3s11;s11;s1s14;s13;s15s16;;s1;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s3;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4269327 0.2241981 0.1612125 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= 14535 NPrTT= 71352 LenC2= 13060 LenP2D= 40954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.28D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 246 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1131.12126539282 -1130.88968929515 0.231576097670 -1131.37458979979 -0.484900504638 -1129.95551439481 1.419075404976 -1131.40588757720 -1.450373182391 -1130.56744118547 0.838446391736 -1131.60523715951 -1.037795974048 -1131.61885295311 -0.013615793597 -1131.62427085583 -0.005417902721 -1131.62483078518 -0.000559929348 -1131.62489179198 -0.000061006804 -1131.62489870046 -0.000006908477 -1131.62506051647 -0.000161816014 -1131.62506032280 0.000000193675 -1131.62506095835 -0.000000635547 -1131.62506107165 -0.000000113301 -1131.62506110658 -0.000000034933 -1131.62506110751 -0.000000000928 -1131.62506110760 -0.000000000089 -1131.62506110762 -0.000000000022 -1131.62506110764 -0.000000000024 -1131.62506111 21 1.126637628792e+03 -5.861669070783e+03 1.996783276713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130579. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 6.42D+02 1.18D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 9.83D+01 2.29D+00. 135 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.16D-01 7.08D-02. 135 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.46D-04 9.21D-04. 66 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.68D-08 1.02D-05. 4 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.31D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 7.29D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 612 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.628 -14.417 261.018 9.846 0.581 143.354 463.742 -40.760 501.860 21.841 14.802 252.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4643.100S 2017-04-26T05:41:44.000+02:00 -88.04960 -14.11904 -14.04389 -9.96025 -9.94214 -9.93545 -9.93401 -9.92616 -9.91759 -9.91562 -9.91145 -9.90547 -9.90159 -9.90040 -9.89659 -9.89483 -9.89039 -9.88170 -9.77208 -7.65043 -5.67405 -5.66915 -5.65891 -0.91799 -0.89750 -0.76273 -0.74386 -0.70375 -0.69255 -0.68709 -0.66492 -0.65183 -0.64302 -0.62588 -0.60060 -0.57279 -0.54283 -0.53821 -0.52117 -0.50213 -0.49056 -0.48215 -0.46914 -0.45790 -0.44917 -0.43298 -0.42442 -0.40490 -0.39411 -0.39237 -0.37922 -0.37835 -0.37450 -0.36527 -0.36274 -0.35844 -0.34879 -0.34634 -0.34314 -0.33823 -0.33795 -0.33712 -0.32663 -0.31587 -0.31328 -0.30647 -0.28799 -0.28380 -0.25238 -0.24254 -0.24055 -0.23768 -0.19690 -0.17939 -0.16077 -0.07303 -0.04201 -0.01277 0.01832 0.02449 0.04552 0.04945 0.05194 0.05495 0.06608 0.06914 0.07585 0.08712 0.08848 0.10403 0.10556 0.11420 0.12017 0.12261 0.12543 0.12870 0.13133 0.14386 0.15147 0.15710 0.15958 0.16201 0.16461 0.16999 0.17621 0.18111 0.18391 0.18589 0.19668 0.20093 0.20531 0.21347 0.22118 0.22190 0.23254 0.24040 0.24633 0.25202 0.26139 0.26332 0.26858 0.27137 0.28362 0.28865 0.29174 0.29704 0.30432 0.30640 0.31157 0.31554 0.32552 0.32973 0.33532 0.33704 0.33894 0.34496 0.35215 0.35728 0.36095 0.36841 0.37657 0.38242 0.38812 0.39373 0.39889 0.40878 0.41166 0.41285 0.41760 0.42608 0.43515 0.45051 0.45700 0.46122 0.46677 0.47475 0.49019 0.50363 0.52127 0.52896 0.53354 0.53497 0.55424 0.56057 0.57086 0.58787 0.60630 0.61630 0.61642 0.63499 0.65800 0.65869 0.66668 0.67147 0.69557 0.70173 0.74892 0.77957 0.79136 0.82067 0.82702 0.84218 0.85635 0.86729 0.88408 0.92378 0.94074 0.94791 0.95605 0.96165 0.96835 0.98457 0.99549 0.99781 1.01944 1.03124 1.04220 1.05556 1.07910 1.08021 1.08951 1.10164 1.10946 1.11532 1.13406 1.13670 1.15454 1.16105 1.17438 1.18227 1.19687 1.19957 1.23057 1.23913 1.25519 1.27633 1.28197 1.29625 1.31288 1.33790 1.37998 1.40921 1.42109 1.45804 1.48137 1.48957 1.58046 5.17669 5.20794 5.23717 7.47871 22.33249 22.48983 22.52448 22.56636 22.57144 22.59191 22.59795 22.60972 22.61998 22.65233 22.66413 22.69623 22.70186 22.72383 22.76439 22.81691 31.46326 31.49623 191.72792 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 42 43 44 45 S N N 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 H H H H H H H 0.147351 -0.109972 -0.404778 0.037731 -0.596476 -0.582034 -0.570994 -0.593848 -0.780757 0.402806 0.100651 -0.467445 0.229221 -0.364445 -0.258163 -0.349820 -0.225620 -1.206693 -0.852847 0.363130 0.228359 0.202304 0.256208 0.239133 0.243383 0.202445 0.215689 0.352922 0.208982 0.353784 0.227812 0.270672 0.192951 0.248737 0.267391 0.304088 0.287984 0.227803 0.252559 0.161657 0.165368 0.170532 0.249836 0.243337 0.309068 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 S N N C C C C C C C C C C C C C C C C 0.147351 -0.109972 -0.100690 0.400861 -0.165813 0.156690 0.200061 0.196730 -0.068397 0.402806 0.100651 -0.200054 0.229221 -0.076461 -0.258163 -0.122017 0.026939 -0.709136 -0.050606 0.00000 -2.84443998e+00 3.00607896e+00 2.73076418e-01 2.77628246e+02 -1.44169700e+01 2.61018304e+02 9.84561133e+00 5.80827161e-01 1.43353503e+02 -9.8196 -9.4216 0.0017 0.0019 0.0021 8.2738 12.3127 42.0982 58.9972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0530 42.0477 58.9263 74.3892 79.8349 93.3427 102.9679 113.9899 149.1569 165.3006 168.9251 178.8872 179.5586 207.5986 213.0634 228.1454 251.8962 279.2884 285.4116 299.8149 315.6756 323.7325 342.6215 349.2530 375.2025 380.2539 405.3472 419.7940 429.1659 447.1044 448.0633 462.4237 492.8995 508.2381 509.3157 568.1012 592.6920 626.3082 642.7990 643.8402 693.7882 749.7460 768.6759 778.2082 787.8187 800.7995 808.5978 869.8735 881.3056 895.0652 912.5898 919.9443 943.5454 968.0614 978.5121 994.5175 1027.1331 1038.1302 1043.9662 1048.1301 1065.5703 1084.4535 1097.1690 1099.4727 1110.6037 1140.8214 1160.5758 1198.4025 1212.5013 1234.3556 1241.9076 1251.9557 1257.1801 1288.0742 1303.0572 1325.4650 1335.3412 1343.3318 1346.8857 1381.3442 1394.6497 1413.6092 1421.3755 1429.5840 1435.5443 1443.4024 1445.7016 1448.1546 1452.7834 1454.3395 1457.9724 1467.0076 1469.4282 1470.8321 1476.8409 1477.7928 1488.3857 1498.7683 1503.5712 1523.4845 1558.2111 1575.6727 1622.4818 2457.0818 2650.4119 2726.2727 2868.2721 2967.2829 2976.2031 2977.5486 2981.2295 2987.4472 3011.9947 3032.6203 3045.7897 3056.6113 3069.0098 3100.8476 3111.7324 3119.5976 3125.3330 3125.5620 3130.9012 3131.0366 3135.1985 3135.9976 3159.4097 3215.3586 3613.4295 3.4779 3.9566 3.8088 3.6875 3.0237 2.9220 2.8775 2.6577 2.3802 1.1412 3.3333 1.5813 1.1737 1.3776 3.5704 1.7861 3.5684 3.2061 1.7220 3.5913 1.8597 2.2999 1.3603 4.5479 1.6495 3.4862 1.7496 1.4984 2.6818 2.6403 1.3873 2.1625 2.7496 1.2839 2.5608 5.0134 2.7899 4.8287 6.1310 4.4398 3.8234 4.3586 3.9372 2.5366 3.2362 2.3825 1.4959 2.8428 4.1130 3.2497 1.4404 1.5923 1.3358 2.4388 1.1743 1.2564 1.2047 1.6838 1.7294 1.4149 2.1170 2.1603 1.5658 1.3599 1.5456 1.3063 2.1543 1.6567 1.4638 1.9410 2.2016 1.8237 1.3349 1.9882 1.7721 1.5880 1.0882 1.1586 1.1283 6.6583 1.2074 2.2797 1.1545 1.1724 1.0987 1.8233 1.2959 1.4626 2.0946 1.1484 1.1196 1.0941 1.0752 1.0650 1.0654 1.0696 1.0760 1.0928 1.0531 1.0496 6.3503 6.0274 6.9435 1.0806 1.0925 1.0716 1.0270 1.0604 1.0428 1.0962 1.0978 1.0294 1.0329 1.0960 1.0637 1.0692 1.0925 1.0985 1.1052 1.1029 1.1034 1.1044 1.0894 1.1023 1.1022 1.0939 1.0964 1.0981 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