Gaussian 09 GINC-KIMIK2031 CBGUSER 000146920 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2749999999998 0 1 AuxInfo=1/0/N:21,15,14,8,13,12,4,16,17,18,19,6,5,11,20,10,9,7,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:42SNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4s6;s3;s7s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s1s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-688.inp" -scrdir="/scratch/" chk=000146920.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 000146920 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 32 14 12 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 1 1 31.9720718 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 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 0 2 0 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 20 21 3 5 6 4 9 22 8 23 24 7 25 26 8 27 28 10 11 29 30 31 10 12 13 16 17 14 32 15 33 15 34 35 18 36 19 37 20 38 20 39 40 41 42 1.782 1.8152 1.4698 1.4562 1.4575 1.5256 1.5052 1.1008 1.5312 1.0977 1.095 1.5529 1.0979 1.0979 1.5271 1.0972 1.0943 1.5321 1.5225 1.1011 1.0952 1.0957 1.4134 1.4019 1.4052 1.391 1.3911 1.3942 1.0867 1.3948 1.0868 1.3916 1.0861 1.0862 1.3948 1.0863 1.395 1.0865 1.395 1.087 1.3949 1.0872 1.0932 1.0934 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 3 3 5 2 2 2 4 4 9 3 3 3 8 8 23 2 2 2 7 7 25 2 2 2 8 8 27 5 5 5 10 10 11 4 4 4 6 6 30 3 3 10 7 7 9 7 7 16 9 9 14 10 10 15 12 12 15 13 13 14 11 11 18 11 11 19 16 16 20 17 17 20 1 1 18 1 1 1 40 40 41 1 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 5 6 6 4 9 22 9 22 22 8 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 11 29 11 29 29 6 30 31 30 31 31 10 12 12 9 13 13 16 17 17 14 32 32 15 33 33 15 34 34 14 35 35 18 36 36 19 37 37 20 38 38 20 39 39 18 19 19 40 41 42 41 42 42 101.7439 110.1523 105.303 114.9646 100.0447 111.5701 110.6655 117.7861 108.8984 107.6834 104.0338 111.6985 112.317 109.607 111.4908 107.7014 109.0833 110.3639 110.0916 108.6926 112.168 106.4073 102.725 111.9172 112.0863 109.8497 111.6494 108.5514 114.0896 109.2068 106.1025 113.9602 104.3737 108.5719 105.4278 111.1653 110.0648 110.7382 111.4575 108.0117 118.9865 121.2969 119.6377 120.5136 120.3823 118.9812 119.7365 119.7302 120.5333 120.5 120.6453 118.8547 120.6906 120.6723 118.637 120.0573 119.9523 119.9901 120.0546 119.9476 119.9979 119.7385 121.0689 119.1925 119.7392 121.2974 118.9615 120.0005 118.7071 121.2911 119.9928 118.9552 121.0519 120.0039 120.0004 119.9957 109.0959 110.3473 110.7644 108.6464 108.475 109.4609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 21 21 20 20 20 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 9 9 9 22 22 22 2 2 4 4 22 22 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 11 11 29 29 5 5 10 10 29 29 3 3 12 12 3 3 10 10 7 7 9 9 7 7 17 17 7 7 16 16 9 9 32 32 10 10 33 33 12 12 34 34 11 11 36 36 11 11 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 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 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 21 21 21 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 18 19 40 41 42 4 9 22 4 9 22 7 25 26 7 25 26 8 27 28 8 27 28 8 23 24 8 23 24 8 23 24 10 12 10 12 10 12 6 30 31 6 30 31 6 30 31 10 11 29 10 11 29 10 11 29 4 30 31 4 30 31 4 30 31 9 13 9 13 9 13 16 17 16 17 16 17 7 13 7 13 14 32 14 32 15 33 15 33 18 36 18 36 19 37 19 37 15 34 15 34 14 35 14 35 13 35 13 35 20 38 20 38 20 39 20 39 1 19 1 19 1 18 1 18 59.9949 -120.0253 174.7543 55.4629 -65.9115 -172.8156 61.7969 -58.0842 -48.3073 -173.6949 66.424 -66.397 174.2527 57.0855 174.8549 55.5046 -61.6626 41.0662 -76.714 161.053 162.4911 44.7109 -77.5221 35.4959 -82.6508 156.2129 156.5173 38.3706 -82.7657 -80.5739 161.2793 40.143 -29.1192 154.122 -143.9729 39.2683 92.505 -84.2538 -11.771 108.2791 -132.0893 107.8061 -132.1439 -12.5122 -133.041 -12.9909 106.6407 38.9127 167.7287 -75.4244 159.2953 -71.8887 44.9582 -83.3274 45.4886 162.3355 -16.8337 -137.1648 102.565 102.399 -17.9321 -138.2023 -137.1225 102.5463 -17.7238 -8.6989 175.3736 -135.0717 49.0008 106.6552 -69.2722 115.2674 -64.7804 -115.8449 64.1073 -0.0029 179.9493 3.7653 179.7492 -179.4212 -3.4373 179.0414 -1.0103 2.3034 -177.7483 178.5626 -1.3312 2.5733 -177.3205 179.9629 -0.1259 0.0111 179.9223 -179.9582 -0.4742 -0.0064 179.4776 -0.2332 179.5619 179.8176 -0.3873 -0.5257 179.4768 179.3702 -0.6273 -0.6685 179.329 179.5366 -0.4659 -0.0127 179.5636 -179.9256 -0.3493 0.0033 179.8732 -179.4927 0.3772 179.9896 0.0098 0.4245 -179.5554 -179.9849 -0.0051 0.148 -179.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 12941 LenP2D= 41074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.49D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00194 0.00273 0.00475 0.00550 0.00944 0.01048 0.01318 0.01539 0.01611 0.01798 0.01935 0.02095 0.02105 0.02113 0.02123 0.02157 0.02167 0.02173 0.02176 0.02182 0.02195 0.02206 0.02254 0.02283 0.02456 0.03251 0.03500 0.04135 0.04454 0.04593 0.04869 0.05202 0.05637 0.05768 0.05822 0.05975 0.06344 0.06752 0.06958 0.07173 0.07462 0.08295 0.08944 0.09203 0.09679 0.09891 0.10652 0.10966 0.12802 0.13742 0.15365 0.15961 0.15995 0.16000 0.16000 0.16001 0.16009 0.16029 0.16105 0.16315 0.16762 0.18093 0.20134 0.20544 0.21075 0.21510 0.22007 0.22018 0.22706 0.22731 0.23872 0.24228 0.24686 0.24854 0.25923 0.26107 0.26645 0.27863 0.28795 0.29887 0.30403 0.30839 0.31328 0.32092 0.33633 0.33773 0.33937 0.33944 0.33981 0.34171 0.34223 0.34284 0.34299 0.34390 0.34443 0.34574 0.34832 0.35031 0.35153 0.35175 0.35213 0.35221 0.35246 0.35262 0.35350 0.35921 0.39175 0.41315 0.42075 0.42292 0.43026 0.44563 0.45944 0.46077 0.46329 0.46776 0.47024 0.49485 0.55074 RFO step: Lambda=-3.24003092D-07. 1 2 3 0.00085173 0.00000121 0.00000000 0.00000210 0.00000175 0.00000175 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 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 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 D122 D123 D124 D125 3.48905 3.57389 2.79799 2.76906 2.79511 2.92825 2.87152 2.13156 2.96250 2.08513 2.08641 2.94505 2.08814 2.11920 2.95087 2.11729 2.08689 2.90965 2.88822 2.09575 2.08630 2.08431 2.69313 2.67698 2.68081 2.67908 2.68206 2.66622 2.07219 2.66529 2.07180 2.67214 2.07078 2.07083 2.66930 2.07376 2.66720 2.07173 2.67216 2.07057 2.67537 2.06937 2.08162 2.07928 2.07964 1.75179 1.96216 1.83782 2.06869 1.77980 1.93737 1.91372 2.06943 1.87986 1.87894 1.80746 1.91203 1.95752 1.93573 1.95950 1.89100 1.90023 1.91722 1.95511 1.90650 1.91222 1.87205 1.80326 1.95006 1.93343 1.91871 1.97577 1.88327 1.94646 1.91661 1.84937 1.99806 1.86116 1.88425 1.83470 1.95258 1.92702 1.93437 1.93769 1.87842 2.09555 2.10059 2.08641 2.12198 2.08673 2.07298 2.10309 2.11614 2.06229 2.11455 2.08077 2.08784 2.11837 2.07588 2.08891 2.08495 2.09751 2.10072 2.08902 2.09519 2.09897 2.11609 2.08332 2.08370 2.11254 2.08574 2.08453 2.09296 2.09499 2.09516 2.09606 2.10257 2.08453 2.11834 2.07780 2.08624 1.85082 1.91972 1.92786 1.92245 1.91309 1.92848 1.07263 -2.11242 3.13636 1.05804 -1.07532 -3.09135 0.97116 -1.10261 -0.81494 -3.03561 1.17380 -1.18955 3.00667 0.92806 2.94145 0.85448 -1.22413 0.69933 -1.36248 2.82034 2.91213 0.85032 -1.25004 0.58618 -1.47985 2.70284 2.71875 0.65272 -1.44777 -1.42750 2.78966 0.68917 -0.39822 2.78176 -2.44941 0.73057 1.69637 -1.40683 -0.17326 1.92741 -2.26422 1.87627 -2.30624 -0.21469 -2.28859 -0.18792 1.90364 0.79179 3.02568 -1.22671 2.88541 -1.16388 0.86691 -1.35182 0.88208 2.91287 -0.30287 -2.41553 1.78099 1.78068 -0.33199 -2.41865 -2.39508 1.77544 -0.31122 -0.27649 2.92450 -2.46593 0.73506 1.73476 -1.34743 1.77117 -1.30745 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2.13150 2.96251 2.08511 2.08641 2.94510 2.08813 2.11915 2.95080 2.11724 2.08688 2.90963 2.88823 2.09573 2.08630 2.08430 2.69313 2.67699 2.68081 2.67904 2.68205 2.66621 2.07217 2.66528 2.07179 2.67213 2.07077 2.07082 2.66937 2.07374 2.66721 2.07171 2.67213 2.07053 2.67534 2.06935 2.08160 2.07923 2.07966 1.75155 1.96217 1.83786 2.06876 1.77980 1.93738 1.91380 2.06940 1.87982 1.87893 1.80750 1.91209 1.95749 1.93575 1.95949 1.89093 1.90028 1.91724 1.95510 1.90648 1.91220 1.87202 1.80321 1.95009 1.93349 1.91868 1.97574 1.88328 1.94647 1.91650 1.84931 1.99817 1.86110 1.88434 1.83470 1.95263 1.92700 1.93441 1.93765 1.87840 2.09559 2.10055 2.08641 2.12195 2.08675 2.07299 2.10307 2.11610 2.06235 2.11454 2.08079 2.08783 2.11836 2.07592 2.08888 2.08495 2.09752 2.10071 2.08903 2.09519 2.09896 2.11605 2.08335 2.08372 2.11251 2.08574 2.08457 2.09294 2.09505 2.09512 2.09605 2.10257 2.08454 2.11827 2.07784 2.08628 1.85072 1.91937 1.92825 1.92232 1.91316 1.92860 1.07348 -2.11117 3.13279 1.05487 -1.07866 -3.09143 0.97111 -1.10270 -0.81488 -3.03553 1.17385 -1.18947 3.00672 0.92814 2.94139 0.85440 -1.22418 0.69954 -1.36223 2.82051 2.91245 0.85069 -1.24976 0.58588 -1.48022 2.70254 2.71844 0.65235 -1.44808 -1.42787 2.78922 0.68879 -0.39817 2.78190 -2.44935 0.73073 1.69652 -1.40659 -0.17286 1.92789 -2.26375 1.87677 -2.30567 -0.21413 -2.28818 -0.18743 1.90411 0.79167 3.02565 -1.22673 2.88534 -1.16386 0.86694 -1.35193 0.88205 2.91285 -0.30322 -2.41597 1.78058 1.78032 -0.33242 -2.41906 -2.39547 1.77498 -0.31166 -0.27635 2.92464 -2.46574 0.73525 1.73482 -1.34738 1.77047 -1.30798 -2.30770 0.89704 -0.23815 2.96658 0.08235 -3.11819 -3.09742 -0.01477 3.11671 -0.03302 0.01340 -3.13633 3.09249 -0.05708 0.00863 -3.14094 -3.07428 0.05463 0.00609 3.13499 3.09040 -0.08079 0.01052 3.12251 -0.00541 3.13528 -3.13883 0.00186 -0.00072 3.14080 -3.13428 0.00724 -0.00100 3.14067 3.14150 -0.00002 -0.01735 3.11132 3.13693 -0.01759 -0.01583 3.11986 -3.12784 0.00785 3.11028 0.01194 -0.01840 -3.11673 -3.09494 0.00440 0.05249 -3.13136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000017 0.006527 0.000852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.946913e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 20 21 3 5 6 4 9 22 8 23 24 7 25 26 8 27 28 10 11 29 30 31 10 12 13 16 17 14 32 15 33 15 34 35 18 36 19 37 20 38 20 39 40 41 42 1.8463 1.8912 1.4806 1.4653 1.4791 1.5496 1.5195 1.128 1.5677 1.1034 1.1041 1.5585 1.105 1.1214 1.5615 1.1204 1.1043 1.5397 1.5284 1.109 1.104 1.103 1.4251 1.4166 1.4186 1.4177 1.4193 1.4109 1.0966 1.4104 1.0964 1.414 1.0958 1.0958 1.4125 1.0974 1.4114 1.0963 1.414 1.0957 1.4157 1.0951 1.1015 1.1003 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 20 3 3 5 2 2 2 4 4 9 3 3 3 8 8 23 2 2 2 7 7 25 2 2 2 8 8 27 5 5 5 10 10 11 4 4 4 6 6 30 3 3 10 7 7 9 7 7 16 9 9 14 10 10 15 12 12 15 13 13 14 11 11 18 11 11 19 16 16 20 17 17 20 1 1 18 1 1 1 40 40 41 1 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 5 6 6 4 9 22 9 22 22 8 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 11 29 11 29 29 6 30 31 30 31 31 10 12 12 9 13 13 16 17 17 14 32 32 15 33 33 15 34 34 14 35 35 18 36 36 19 37 37 20 38 38 20 39 39 18 19 19 40 41 42 41 42 42 100.3704 112.4233 105.2993 118.5271 101.975 111.0032 109.6481 118.5698 107.7079 107.6553 103.5596 109.5512 112.1578 110.9093 112.2714 108.3462 108.875 109.8485 112.0198 109.2342 109.5619 107.2604 103.3191 111.7302 110.7772 109.9339 113.2034 107.9033 111.5237 109.8137 105.9608 114.4801 106.6365 107.9598 105.1205 111.8747 110.4103 110.831 111.0216 107.6256 120.0662 120.3551 119.5425 121.5806 119.5607 118.7733 120.4984 121.2462 118.1605 121.1547 119.2194 119.6243 121.3735 118.9392 119.6857 119.4587 120.1787 120.3625 119.6923 120.0455 120.2621 121.2432 119.3654 119.3874 121.0396 119.5041 119.4348 119.918 120.0339 120.0437 120.0955 120.4687 119.435 121.3718 119.0491 119.5327 106.0444 109.9917 110.4581 110.1483 109.612 110.4937 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D121 D122 D123 D124 21 21 20 20 20 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 9 9 9 22 22 22 2 2 4 4 22 22 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 11 11 29 29 5 5 10 10 29 29 3 3 12 12 3 3 10 10 7 7 9 9 7 7 17 17 7 7 16 16 9 9 32 32 10 10 33 33 12 12 34 34 11 11 36 36 11 11 37 37 16 16 38 38 17 17 39 1 1 1 1 1 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 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 21 21 21 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 18 19 40 41 42 4 9 22 4 9 22 7 25 26 7 25 26 8 27 28 8 27 28 8 23 24 8 23 24 8 23 24 10 12 10 12 10 12 6 30 31 6 30 31 6 30 31 10 11 29 10 11 29 10 11 29 4 30 31 4 30 31 4 30 31 9 13 9 13 9 13 16 17 16 17 16 17 7 13 7 13 14 32 14 32 15 33 15 33 18 36 18 36 19 37 19 37 15 34 15 34 14 35 14 35 13 35 13 35 20 38 20 38 20 39 20 39 1 19 1 19 1 18 1 61.4569 -121.0325 179.7004 60.6212 -61.6111 -177.1212 55.6434 -63.1749 -46.6925 -173.9279 67.2538 -68.1561 172.2694 53.1739 168.5325 48.9579 -70.1375 40.0684 -78.0644 161.5934 166.8528 48.72 -71.6222 33.5854 -84.7891 154.8616 155.7728 37.3982 -82.951 -81.7896 159.8359 39.4866 -22.8166 159.3829 -140.3411 41.8583 97.1949 -80.6057 -9.9271 110.4327 -129.73 107.5023 -132.1379 -12.3007 -131.1268 -10.767 109.0703 45.366 173.3589 -70.2856 165.3217 -66.6853 49.6702 -77.4533 50.5397 166.8952 -17.353 -138.3999 102.043 102.0255 -19.0215 -138.5785 -137.2277 101.7253 -17.8318 -15.8418 167.5616 -141.2874 42.116 99.3946 -77.202 101.4803 -74.9113 -132.1826 51.4258 -13.6097 169.9987 4.7242 -178.6532 -177.4573 -0.8347 178.5714 -1.8937 0.7593 -179.7057 177.1788 -3.2794 0.4864 -179.9718 -176.1566 3.1157 0.3444 179.6167 177.0797 -4.6158 0.6062 178.9107 -0.308 179.6404 -179.841 0.1073 -0.0398 179.9557 -179.5782 0.4172 -0.0556 179.949 179.9961 0.0007 -0.9933 178.2453 179.7345 -1.0268 -0.9061 178.7458 -179.2117 0.4402 178.1864 0.6876 -1.0522 -178.551 -177.3096 0.2476 3.0349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2749999999998 AuxInfo=1/0/N:21,15,14,8,13,12,4,16,17,18,19,6,5,11,20,10,9,7,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:42SNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4s6;s3;s7s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s1s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.163952 0.000000 8.488795 1.469829 0.000000 10.002909 2.295680 1.525624 0.000000 6.759160 1.456183 2.399090 3.634192 0.000000 9.101239 1.457539 2.327153 2.433243 2.456925 0.000000 6.086822 2.451618 2.922019 4.280058 1.552858 3.796536 0.000000 10.338437 2.331773 2.409332 1.531155 3.676071 1.527139 4.753870 0.000000 8.018672 2.460242 1.505212 2.595036 2.897335 3.694025 2.558115 3.789618 0.000000 6.853040 2.810685 2.515016 3.803579 2.588589 4.241413 1.532085 4.744303 1.413397 0.000000 4.564348 3.771932 4.180605 5.640451 2.506956 4.957319 1.522474 6.060497 3.747346 2.561196 0.000000 8.908995 3.734125 2.534398 3.069880 4.296085 4.810166 3.842358 4.530463 1.401865 2.433632 4.896695 0.000000 6.765834 4.188205 3.801928 4.958476 3.896110 5.628456 2.549420 6.041396 2.428344 1.405189 3.062338 2.788471 0.000000 8.819656 4.852863 3.814035 4.427774 5.179402 6.063998 4.340690 5.876716 2.427501 2.808951 5.161483 1.394152 2.413739 0.000000 7.815313 5.033749 4.307681 5.211679 5.019427 6.405304 3.836440 6.518753 2.802675 2.433223 4.401141 2.413248 1.394757 1.391622 0.000000 4.058365 4.805757 5.404002 6.792906 3.540874 5.957301 2.520684 7.134337 4.908392 3.595640 1.391040 6.008703 3.765268 6.098018 5.123660 0.000000 4.058348 4.333599 4.452455 5.973986 3.084793 5.370799 2.520669 6.429725 4.093567 3.158624 1.391116 5.115388 3.626723 5.397033 4.761043 2.415865 0.000000 2.758216 6.051409 6.586933 8.031370 4.699230 7.127197 3.804149 8.357140 6.079041 4.772850 2.409457 7.108911 4.775400 7.093653 6.041694 1.394839 2.789709 0.000000 2.758066 5.683848 5.831802 7.351828 4.366050 6.644920 3.804319 7.764432 5.442484 4.453019 2.409678 6.371804 4.667026 6.500957 5.737439 2.789846 1.395008 2.416132 0.000000 1.781963 6.420772 6.766983 8.273886 5.034494 7.425050 4.304859 8.633504 6.302350 5.121624 2.782386 7.265317 5.158163 7.270381 6.311522 2.416117 2.416064 1.395046 1.394923 0.000000 1.815184 9.009908 9.248755 10.753744 7.684415 10.121213 6.696419 11.266111 8.513329 7.240474 5.244307 9.237662 6.803126 8.879839 7.708010 4.525653 4.977666 3.253841 3.857778 2.790520 0.000000 8.252741 2.124645 1.100784 2.151076 2.647718 2.628681 3.333480 2.804018 2.117543 3.019109 4.291719 2.979417 4.265599 4.230233 4.749869 5.624511 4.218526 6.657660 5.521393 6.614423 9.146580 0.000000 10.452127 2.746623 2.184233 1.097721 4.112775 3.079610 4.500412 2.162743 2.759968 3.896561 5.963600 3.025768 4.882192 4.235124 5.023796 6.994704 6.484594 8.303441 7.878657 8.690359 11.057390 3.061356 0.000000 10.560469 3.261033 2.189832 1.095027 4.482466 3.274395 5.089182 2.184493 3.073410 4.427856 6.353560 3.152341 5.473443 4.512313 5.509037 7.585429 6.502271 8.762893 7.844115 8.876105 11.318023 2.403855 1.770607 0.000000 6.758810 2.106758 3.359562 4.393032 1.097871 2.698891 2.170129 4.117933 3.921968 3.487141 2.829450 5.322189 4.689785 6.166387 5.904501 3.505730 3.561502 4.616014 4.658722 5.100554 7.756751 3.633742 4.804433 5.315074 0.000000 6.453207 2.103396 2.625871 3.929595 1.097905 2.740604 2.214352 3.942263 3.241532 3.062746 2.672488 4.558361 4.333508 5.478340 5.388225 3.857912 2.720980 4.788671 3.930962 4.818372 7.552659 2.394367 4.630110 4.583022 1.758311 0.000000 8.844817 2.126544 2.732741 3.036466 2.650983 1.097218 4.132903 2.161933 4.140483 4.658729 5.042173 5.256461 6.062479 6.523747 6.864354 6.114457 5.195940 7.143438 6.375059 7.256557 10.015117 2.573748 3.897233 3.631574 2.886590 2.485101 0.000000 9.406987 2.126356 3.294119 3.298548 2.891498 1.094313 4.220516 2.182372 4.530363 4.893416 5.342125 5.687079 6.242952 6.878637 7.113965 6.144740 5.917491 7.320060 7.130552 7.754272 10.440203 3.694837 3.716203 4.200036 2.714194 3.340322 1.779164 0.000000 6.521623 2.780175 3.503927 4.633968 2.138286 4.085588 1.101100 5.022102 3.119418 2.096969 2.144339 4.321869 2.832457 4.719013 4.115582 2.568387 3.411691 3.961381 4.553856 4.771167 6.980363 4.141833 4.630709 5.559305 2.351224 3.060570 4.625649 4.275000 0.000000 10.857397 3.194659 3.075082 2.180562 4.389819 2.171660 5.573915 1.095205 4.512173 5.548778 6.769883 5.138555 6.853940 6.525845 7.269682 7.911896 6.958402 9.062087 8.242835 9.208492 11.886617 3.115555 2.965890 2.339169 4.831273 4.416350 2.309865 2.812907 5.961724 0.000000 11.094869 2.958044 3.236779 2.167047 4.341989 2.181020 5.334595 1.095678 4.446558 5.346244 6.721443 5.110810 6.576524 6.392249 7.027216 7.675350 7.250723 8.956936 8.596010 9.365842 11.964195 3.818192 2.286509 2.832994 4.623688 4.788512 2.994400 2.352691 5.393776 1.772592 0.000000 9.835003 4.114099 2.760196 2.803695 4.910484 4.924070 4.723232 4.326423 2.167737 3.424323 5.828984 1.086677 3.874954 2.141674 3.389791 6.997940 5.960170 8.102587 7.225293 8.201791 10.235208 3.092528 2.787830 2.540358 5.934504 5.092119 5.340154 5.851683 5.212966 4.776516 4.887629 0.000000 6.097753 4.829937 4.683087 5.900904 4.280638 6.281237 2.761852 6.864502 3.421210 2.171163 2.841560 3.874990 1.086847 3.388846 2.139998 3.163890 3.536853 4.050838 4.348486 4.567167 5.955572 5.120565 5.815726 6.486998 4.897160 4.739968 6.694188 6.783953 2.861642 7.709259 7.368839 4.961334 0.000000 9.687133 5.817760 4.685692 5.083395 6.231789 6.948379 5.426825 6.591006 3.410212 3.895042 6.213934 2.153001 3.398028 1.086138 2.151127 7.126262 6.380275 8.072502 7.422245 8.204780 9.654908 5.049210 4.824178 4.988906 7.229227 6.495531 7.405760 7.785535 5.782283 7.168627 7.063192 2.460888 4.281829 0.000000 8.009859 6.084458 5.393837 6.267467 5.994361 7.473041 4.702061 7.589009 3.888802 3.415429 5.067912 3.397567 2.153532 2.151247 1.086182 5.596972 5.407617 6.370840 6.205174 6.646539 7.659379 5.815343 6.020454 6.532036 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0.83540 0.77666 0.93009 0.93074 1.16271 0.06590 0.10873 0.29695 1.17429 0.81390 0.73127 0.57655 0.88957 0.86029 0.88080 0.05640 0.06069 0.08588 1.17425 0.81414 0.72676 0.61218 0.87020 0.88065 0.93337 0.11583 0.11942 0.26138 1.17429 0.81407 0.73119 0.64857 0.80322 0.90829 0.94115 0.04418 0.17212 0.24731 1.17428 0.81415 0.73528 0.60047 0.85785 0.86332 0.93925 0.05582 0.11557 0.25495 1.17424 0.81388 0.71817 0.66992 0.87074 0.86125 0.92535 0.06537 0.08109 0.20793 1.17424 0.81419 0.72503 0.60277 0.89026 0.86247 0.93120 0.13088 0.09374 0.22194 1.17433 0.81371 0.75463 0.42914 0.89217 0.91817 0.79864 -0.03129 -0.07500 0.12361 1.17437 0.81377 0.75153 0.42083 0.88840 0.90768 0.79767 -0.07624 -0.07331 0.12957 1.17435 0.81386 0.75532 0.38018 0.91245 0.76615 0.92852 -0.16731 0.20504 -0.34751 1.17433 0.81397 0.75103 0.54281 0.91033 0.92597 0.80470 0.20560 0.00518 0.24961 1.17433 0.81396 0.75178 0.53801 0.91112 0.92434 0.80228 0.21747 0.01627 0.24689 1.17436 0.81409 0.75317 0.52487 0.89456 0.93932 0.79738 0.05869 0.11718 0.19872 1.17436 0.81410 0.75403 0.51591 0.89399 0.94012 0.79672 0.05215 0.11357 0.19055 1.17434 0.81397 0.75120 0.55030 0.92903 0.76920 0.94259 0.08707 0.25171 0.22910 1.17433 0.81395 0.75183 0.53057 0.93663 0.76716 0.93887 0.12596 0.23497 0.12175 1.17436 0.81400 0.75342 0.50136 0.93819 0.76391 0.92878 0.07391 0.22617 0.01642 1.17437 0.81398 0.75372 0.53101 0.92302 0.75724 0.94748 -0.05066 0.22776 0.19081 1.17434 0.81400 0.74162 0.63162 0.86839 0.81079 0.93748 -0.01759 0.25207 0.04237 1.17420 0.81437 0.72405 0.80834 0.93861 0.86279 0.93274 0.23851 0.16767 0.21850 0.52082 0.25210 0.51628 0.23496 0.51999 0.28405 0.52030 0.24183 0.52240 0.25967 0.52206 0.29420 0.52160 0.24520 0.51690 0.23575 0.51965 0.26317 0.51936 0.25056 0.52165 0.23842 0.52080 0.22932 0.52112 0.24908 0.52107 0.24886 0.52069 0.23135 0.51983 0.23190 0.51982 0.23262 0.51804 0.22526 0.50903 0.22896 0.50994 0.21998 0.51271 0.22959 1.1200 0.6301 0.2146 1.3029 -127.3866 -128.6360 -129.2391 -11.7235 -11.7244 -0.3675 1.0340 -0.2154 -0.8185 -11.7235 -11.7244 -0.3675 135.0805 45.7755 22.0483 65.1942 64.9088 26.2861 33.6774 -1.1898 7.6696 -0.2952 -8763.7877 -2045.8471 -564.0442 -390.0294 -294.3767 -10.2475 -26.0069 -94.7828 -14.1299 -1908.2623 -1629.5243 -479.5488 -56.5747 -38.3725 -6.8892 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 0 274.2749999999998 AuxInfo=1/0/N:21,15,14,8,13,12,4,16,17,18,19,6,5,11,20,10,9,7,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:42SNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4s6;s3;s7s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s1s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.285867 0.000000 8.784177 1.480630 0.000000 10.300425 2.354887 1.549563 0.000000 6.847478 1.465322 2.448389 3.715989 0.000000 9.273218 1.479106 2.352815 2.484586 2.530827 0.000000 6.224700 2.460381 2.994737 4.339722 1.558451 3.844457 0.000000 10.591683 2.385441 2.449059 1.567689 3.771093 1.561536 4.811826 0.000000 8.270964 2.472665 1.519540 2.638607 2.890757 3.729304 2.588452 3.847404 0.000000 7.048586 2.816009 2.551456 3.847828 2.561298 4.276290 1.539719 4.796485 1.425143 0.000000 4.698662 3.802098 4.316895 5.762947 2.525760 5.048369 1.528379 6.178617 3.816693 2.580110 0.000000 9.198358 3.770833 2.547820 3.118918 4.302352 4.863090 3.879958 4.605409 1.416596 2.455329 4.969927 0.000000 6.919623 4.220840 3.844223 5.015927 3.875857 5.684857 2.557039 6.113709 2.447416 1.418626 3.027328 2.806551 0.000000 9.096163 4.913458 3.851820 4.491944 5.194642 6.140126 4.387928 5.969890 2.462809 2.849452 5.216996 1.410904 2.442242 0.000000 8.013928 5.092608 4.358502 5.285459 5.020764 6.484219 3.866296 6.615395 2.839268 2.466800 4.401765 2.439770 1.410412 1.414034 0.000000 4.162550 4.754771 5.510952 6.860487 3.473017 5.898130 2.558360 7.124461 5.052142 3.752767 1.417710 6.202939 3.997325 6.352389 5.385293 0.000000 4.141793 4.511552 4.721410 6.261841 3.239722 5.677551 2.569184 6.769765 4.183457 3.121013 1.419284 5.165281 3.388389 5.332355 4.556844 2.433823 0.000000 2.850746 6.031671 6.743606 8.154249 4.659759 7.105039 3.863684 8.397775 6.260743 4.946788 2.466273 7.347468 5.004918 7.383869 6.318772 1.412533 2.820520 0.000000 2.819872 5.844396 6.113102 7.656099 4.492502 6.928742 3.868966 8.102151 5.575915 4.477801 2.464206 6.484384 4.518966 6.512166 5.612628 2.816457 1.411423 2.444878 0.000000 1.846327 6.499658 7.003803 8.506856 5.083916 7.563648 4.380331 8.837012 6.483063 5.243055 2.853240 7.470537 5.223005 7.453975 6.416772 2.446878 2.449575 1.414046 1.415742 0.000000 1.891222 9.192221 9.656631 11.140712 7.823435 10.328877 6.887560 11.566599 8.915966 7.572269 5.410987 9.720240 7.137579 9.382782 8.129667 4.654720 5.101349 3.363845 3.953164 2.871024 0.000000 8.682931 2.141896 1.127974 2.176407 2.741418 2.656172 3.492564 2.849207 2.149653 3.105241 4.551347 2.977294 4.337041 4.254836 4.806260 5.842488 4.639597 6.937309 5.957398 6.991301 9.720032 0.000000 10.641900 2.803687 2.182430 1.103401 4.156603 3.143366 4.485208 2.215814 2.766956 3.884280 5.985238 3.058764 4.891879 4.279057 5.063340 6.982231 6.642313 8.336959 8.052135 8.811720 11.315367 3.074016 0.000000 10.941170 3.315484 2.216002 1.104083 4.570315 3.327326 5.173575 2.233522 3.121226 4.485389 6.521241 3.194379 5.534689 4.564747 5.578083 7.712737 6.838838 8.957604 8.214352 9.183231 11.819854 2.415786 1.789804 0.000000 6.748439 2.113696 3.399731 4.462696 1.104995 2.735313 2.187327 4.180604 3.938797 3.495480 2.815098 5.355143 4.716544 6.219830 5.951762 3.341602 3.686604 4.464249 4.736588 5.064359 7.760958 3.699826 4.857357 5.387522 0.000000 6.542781 2.153367 2.693250 4.070640 1.121433 2.927601 2.203799 4.150261 3.179459 2.958856 2.695393 4.492573 4.196101 5.389241 5.265767 3.802271 2.891358 4.759845 4.072949 4.877244 7.717117 2.506143 4.720487 4.725112 1.792761 0.000000 9.123480 2.161070 2.779841 3.098087 2.774906 1.120420 4.257490 2.210592 4.193713 4.733846 5.238248 5.309378 6.146264 6.600302 6.954908 6.149800 5.628888 7.220599 6.789201 7.509376 10.348913 2.608065 3.971091 3.686431 2.958742 2.739790 0.000000 9.425602 2.136863 3.319425 3.370855 2.914379 1.104337 4.199795 2.239825 4.557562 4.895371 5.330379 5.748415 6.274641 6.960398 7.183883 5.941254 6.127901 7.137280 7.301658 7.751085 10.453043 3.724790 3.809318 4.280400 2.697780 3.484161 1.798787 0.000000 6.660852 2.743287 3.507931 4.594653 2.146911 4.052564 1.109021 4.966606 3.130955 2.139724 2.147364 4.350094 2.934222 4.794050 4.215409 2.609110 3.449754 4.019254 4.609455 4.840385 7.126344 4.234784 4.516955 5.545981 2.397279 3.075869 4.680116 4.176250 0.000000 11.215620 3.259464 3.143710 2.228500 4.521439 2.209840 5.684601 1.104024 4.599318 5.640187 6.966680 5.233534 6.958419 6.637487 7.391146 7.966356 7.408687 9.178430 8.702400 9.513956 12.304486 3.188834 3.026445 2.405141 4.916055 4.681190 2.361495 2.868649 5.951305 0.000000 11.245792 3.005086 3.269639 2.209120 4.405959 2.211469 5.333562 1.102969 4.496900 5.368532 6.758099 5.198045 6.628137 6.495368 7.119476 7.566872 7.510897 8.889992 8.846206 9.469511 12.128782 3.864845 2.356537 2.902283 4.661268 4.971574 3.044263 2.413234 5.265915 1.781246 0.000000 10.160933 4.132564 2.743012 2.822118 4.913224 4.952003 4.759330 4.376323 2.173878 3.445730 5.919780 1.096553 3.903101 2.173155 3.433007 7.178885 6.074502 8.340497 7.401428 8.440132 10.760071 3.041834 2.815233 2.547980 5.954194 5.045889 5.357780 5.901342 5.217079 4.840805 4.966440 0.000000 6.144828 4.847364 4.720992 5.955795 4.233967 6.322834 2.736016 6.926481 3.438299 2.172477 2.712622 3.902887 1.096351 3.434911 2.173209 3.385017 3.128742 4.242993 4.025826 4.513922 6.178722 5.191648 5.824199 6.549141 4.899181 4.566516 6.766232 6.791463 2.977943 7.804456 7.405091 4.999438 0.000000 9.991275 5.888170 4.725468 5.149846 6.256578 7.031654 5.483635 6.690634 3.453228 3.945247 6.281722 2.178501 3.438411 1.095807 2.183288 7.402873 6.321354 8.392639 7.440037 8.409284 10.209572 5.063955 4.881891 5.038191 7.291855 6.414784 7.481368 7.882843 5.864112 7.281439 7.183007 2.503810 4.344079 0.000000 8.174899 6.154093 5.454313 6.352492 5.998893 7.562803 4.733038 7.697536 3.935077 3.455717 5.048725 3.436141 2.176653 2.182236 1.095834 5.880249 5.127917 6.665672 5.993344 6.714207 8.070123 5.878292 6.074221 6.611076 6.882255 6.229963 8.034204 8.233126 5.010182 8.477754 8.169994 4.342495 2.502054 2.520185 0.000000 5.023308 4.739527 5.658189 6.852457 3.637802 5.830757 2.755884 7.024295 5.265394 4.013506 2.177153 6.439785 4.312287 6.628387 5.691382 1.097386 3.430429 2.172741 3.913824 3.437457 5.316571 6.162660 6.846707 7.795939 3.331624 4.238134 6.241339 5.712346 2.347463 7.941883 7.311788 7.394082 3.733824 7.680108 6.198133 0.000000 4.990769 4.305480 4.203206 5.746730 3.244419 5.441039 2.775943 6.379759 3.661094 2.885952 2.179190 4.513842 3.236088 4.749068 4.189832 3.430047 1.096314 3.916732 2.171376 3.439033 5.994818 3.946462 6.217860 6.178591 3.942193 2.681153 5.310808 6.069015 3.820668 6.926009 7.218716 5.341166 3.293075 5.687930 4.842199 4.340342 0.000000 2.990550 6.838513 7.660352 9.014349 5.499593 7.851924 4.734601 9.176271 7.204406 5.873452 3.455047 8.301822 5.890643 8.310118 7.197167 2.178326 3.915983 1.095698 3.439619 2.179793 3.163535 7.914633 9.141392 9.869840 5.150729 5.690053 8.008645 7.758469 4.696929 9.984898 9.586175 9.303779 5.059034 9.312111 7.480816 2.499514 5.012256 0.000000 2.926627 6.559019 6.667208 8.214997 5.263100 7.587314 4.749074 8.709513 6.129165 5.163202 3.456388 6.908339 5.137196 6.888540 6.057599 3.911432 2.181449 3.434701 1.095063 2.174226 4.180955 6.355714 8.686073 8.658405 5.584916 4.667920 7.331524 8.046683 5.582317 9.217051 9.531196 7.768573 4.719941 7.732831 6.374016 5.008788 2.505493 4.341554 0.000000 2.437558 10.245254 10.710171 12.205133 8.857619 11.350259 7.968156 12.612251 9.982116 8.651718 6.478145 10.768432 8.200834 10.406314 9.151141 5.717030 6.097173 4.384972 4.865633 3.828237 1.101548 10.732043 12.401262 12.869494 8.766299 8.704148 11.326791 11.462676 8.216856 13.326838 13.187817 11.801555 7.242839 11.205081 9.044689 6.358281 6.951977 4.083785 4.935697 0.000000 2.492042 9.083827 9.397899 10.880020 7.781614 10.311965 6.708473 11.449043 8.516265 7.180944 5.287767 9.188203 6.573733 8.720766 7.435279 4.717857 4.899353 3.619463 3.840995 3.046937 1.100309 9.473331 11.014694 11.505304 7.866556 7.677264 10.371174 10.528160 6.987876 12.200503 12.029698 10.237820 5.599812 9.479645 7.269830 5.425904 5.693331 3.648941 4.001907 1.805289 0.000000 2.498547 9.028465 9.613709 11.044005 7.686434 10.157709 6.716300 11.409744 8.897640 7.510068 5.308300 9.763613 7.110296 9.456369 8.176418 4.317599 5.291291 3.063654 4.326674 3.063296 1.100500 9.789470 11.145603 11.800690 7.523867 7.727785 10.267956 10.183243 6.787769 12.206196 11.883456 10.821297 6.108887 10.320688 8.142281 4.780697 6.280543 2.559290 4.790688 1.799526 1.808220 0.000000 0.5646929 0.1368983 0.1173775 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 12824 LenP2D= 40582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.89D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1187.88856736582 -1188.00817696795 -0.119609602129 -1188.22898254611 -0.220805578157 -1188.22993661484 -0.000954068732 -1188.23896069623 -0.009024081386 -1188.23971840981 -0.000757713584 -1188.23976539702 -0.000046987210 -1188.23977338789 -0.000007990870 -1188.24002905598 -0.000255668089 -1188.24002945954 -0.000000403563 -1188.24002952425 -0.000000064702 -1188.24002990352 -0.000000379274 -1188.24002991362 -0.000000010102 -1188.24002991434 -0.000000000719 -1188.24002991445 -0.000000000110 -1188.24002991445 0.000000000006 -1188.24002991 16 1.184291424409e+03 -6.215987742092e+03 2.126109022462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40647241e-01 2.47912008e-01 8.44390424e-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 42 16 7 6 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 1 1 -0.019594406 -0.025377786 -0.023767818 -0.014970349 -0.000395283 0.005462827 0.008520515 0.007584766 0.012572601 0.011779675 0.011723640 -0.004949322 -0.000358814 0.006122946 0.012862224 0.005700854 -0.004223608 0.008223745 -0.001431447 -0.003066596 0.000809092 0.015277616 -0.007877998 -0.002345162 -0.002383454 -0.004398926 -0.002543547 0.000689052 -0.009304524 -0.000643596 0.030246078 0.005776944 0.011165330 0.005791061 -0.001678989 -0.002400548 -0.005823061 -0.002280033 0.002304642 0.008079216 0.009861058 -0.004841209 -0.007525091 0.008281108 0.004326311 -0.007403281 -0.000084673 0.007037116 -0.003223668 -0.001945842 -0.011313657 -0.002495447 -0.001006771 0.011780970 0.003059545 -0.000741839 -0.013446090 -0.000777521 0.004031414 0.004221908 -0.003358862 0.017505897 0.010912650 -0.003073924 -0.005696106 -0.014178955 -0.002950993 0.004826863 0.002377469 0.003108769 0.003579824 -0.004852325 -0.001340284 -0.003310808 0.003574846 -0.006273906 -0.000397787 -0.013272834 -0.006025371 -0.006920994 -0.011046397 -0.003729988 -0.004312902 0.004636836 -0.001566931 -0.002646833 0.005101602 0.004047147 -0.003766943 -0.003406615 0.003343444 -0.002216564 0.002763287 0.006162201 -0.002150341 -0.002063180 -0.006580694 -0.002581135 0.001852293 0.003164742 0.005727167 -0.001872717 -0.003019834 0.005774858 0.001626045 0.003776222 -0.000007182 0.005824690 0.005534486 0.001293780 -0.002829994 -0.006263012 -0.001038061 0.002170686 -0.004874450 0.000690505 -0.004340023 -0.005074787 -0.002053188 -0.002751780 0.002259948 0.005318536 -0.000957478 -0.000420997 0.001382404 0.006216078 0.030246078 0.007529477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1188.20143565940 -1187.93368889646 0.267746762941 -1188.25235929906 -0.318670402604 -1188.25455514435 -0.002195845284 -1188.25569820517 -0.001143060824 -1188.25589497519 -0.000196770021 -1188.25593152909 -0.000036553897 -1188.25603114300 -0.000099613909 -1188.25603025821 0.000000884786 -1188.25603171208 -0.000001453867 -1188.25603184116 -0.000000129077 -1188.25603189108 -0.000000049920 -1188.25603189255 -0.000000001468 -1188.25603189265 -0.000000000109 -1188.25603189271 -0.000000000060 -1188.25603189 15 1.182981593870e+03 -6.159549691396e+03 2.098716532663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -88.077851 -13.985603 -9.933639 -9.927284 -9.920256 -9.917326 -9.916962 -9.915902 -9.912287 -9.910925 -9.910185 -9.908847 -9.908432 -9.908284 -9.905634 -9.900694 -9.899730 -9.899172 -9.896853 -9.895145 -9.893360 -7.678701 -5.702313 -5.697373 -5.687187 -0.857581 -0.788545 -0.773295 -0.738858 -0.713562 -0.696010 -0.686144 -0.678443 -0.664540 -0.639226 -0.632292 -0.588523 -0.563165 -0.552365 -0.549848 -0.537761 -0.515714 -0.509911 -0.488436 -0.463811 -0.441114 -0.433148 -0.430685 -0.416645 -0.409510 -0.403735 -0.390662 -0.386128 -0.385111 -0.379112 -0.375368 -0.372954 -0.358694 -0.354476 -0.349055 -0.343131 -0.337309 -0.329646 -0.319101 -0.314129 -0.309591 -0.303895 -0.298519 -0.297351 -0.287846 -0.279333 -0.273943 -0.272582 -0.230578 -0.228917 -0.216140 -0.209079 -0.185036 -0.164893 -0.047640 -0.042127 -0.033441 -0.028756 0.018151 0.030156 0.072897 0.081035 0.088193 0.090376 0.091269 0.096520 0.106727 0.112288 0.120752 0.123652 0.126979 0.131650 0.137023 0.139826 0.144355 0.149662 0.149956 0.156918 0.158907 0.160244 0.163944 0.170808 0.176843 0.180878 0.190969 0.196830 0.201622 0.203849 0.220788 0.223625 0.225140 0.231582 0.236224 0.238148 0.247264 0.255407 0.256760 0.265624 0.268283 0.269788 0.275198 0.283722 0.286654 0.290172 0.299557 0.304667 0.309443 0.311408 0.315368 0.321406 0.328453 0.333609 0.342543 0.344474 0.345961 0.353341 0.362171 0.367814 0.369080 0.380273 0.386012 0.388434 0.391547 0.397864 0.406487 0.410117 0.414358 0.427250 0.432112 0.437514 0.441362 0.442678 0.449550 0.456458 0.464468 0.468252 0.470285 0.478428 0.485637 0.500295 0.502136 0.509904 0.522384 0.541988 0.546241 0.559777 0.565324 0.583484 0.591033 0.599230 0.610717 0.621323 0.627722 0.635427 0.647954 0.655276 0.670390 0.673122 0.701633 0.726258 0.741759 0.757007 0.781907 0.783434 0.796298 0.832501 0.836005 0.850978 0.869149 0.902762 0.906489 0.915986 0.935123 0.936727 0.947058 0.947765 0.961286 0.965238 0.977195 0.980460 1.000962 1.017675 1.029295 1.047941 1.050142 1.055486 1.072114 1.080458 1.094312 1.101567 1.106304 1.118326 1.139408 1.160293 1.168464 1.176249 1.207972 1.213970 1.231214 1.242011 1.266724 1.276647 1.340384 1.382702 1.404171 1.471306 1.497261 1.504433 1.594235 1.625355 5.144944 5.169836 5.212000 7.439438 22.314167 22.388293 22.524641 22.537307 22.555164 22.569256 22.574922 22.589549 22.604364 22.618076 22.650224 22.669606 22.684952 22.692444 22.711427 22.735436 22.751353 22.786689 22.806360 31.564685 191.687002 121.096262 22.047647 15.956186 15.957135 15.957312 15.958398 15.957078 15.954927 15.956016 15.954815 15.954298 15.954750 15.953285 15.954506 15.954207 15.955500 15.955684 15.954336 15.954099 15.958192 15.957252 18.392990 17.452970 17.460625 17.473932 1.652970 1.490030 1.505720 1.522655 1.650125 1.581124 1.550316 1.602025 1.636851 1.577728 1.564206 1.692515 1.623366 1.430396 1.465765 1.541760 1.456794 1.396870 1.354670 1.059534 1.246614 1.059189 1.207119 1.245853 1.298370 1.317190 1.192100 1.166449 1.212195 1.063697 1.170723 1.134469 1.302537 1.218503 1.229698 1.399624 1.236996 1.117374 1.326476 1.356606 1.354934 1.330573 1.407431 1.226256 1.416799 1.306307 1.599385 1.526484 1.170477 1.305895 1.198479 1.246266 1.811004 1.650903 1.459419 1.406690 1.394180 1.453495 1.900701 2.197288 1.222826 1.190028 1.448194 1.388305 1.282061 1.219275 1.227343 1.154923 1.285399 1.400363 1.289797 1.223539 1.274053 1.263347 1.125999 1.304507 1.162336 1.337330 1.232025 1.186355 1.192275 1.228035 1.443526 1.272811 1.128068 1.498726 1.241744 1.510645 1.259296 1.300599 1.490425 1.216860 1.375662 1.341223 1.246080 1.368620 1.137140 1.264473 1.640637 1.463586 1.478004 1.461927 1.476879 1.379781 1.700115 1.484467 1.680254 1.455169 1.551018 1.557558 1.426860 1.557666 1.412266 1.673187 1.906473 1.545073 1.904654 1.608585 1.585375 1.689600 1.870043 2.095337 1.773466 1.930521 2.039073 1.939117 2.092769 2.172714 2.167728 2.345690 1.878786 1.760938 2.326116 1.858165 2.307232 1.838303 2.188189 1.889290 2.118149 2.120901 2.219585 2.107109 1.879876 2.036864 2.038876 2.044216 1.971364 2.184977 1.981635 2.180229 2.468117 2.681761 3.150609 3.178140 2.391253 2.174020 2.125077 2.106150 2.494281 2.309610 2.367801 2.357563 2.311451 2.289823 2.566578 2.399748 2.561365 2.472777 2.435081 2.691529 2.928024 2.841362 2.839190 2.909757 2.981906 3.007862 2.883849 3.025806 3.046791 2.974270 2.868449 2.979249 2.930307 2.912141 2.846081 2.815384 2.703392 2.646540 2.595140 2.745673 2.878037 2.759784 2.733570 2.610146 2.627285 2.648554 2.624847 2.825313 2.701956 2.851494 2.926810 2.956940 2.777776 3.112658 2.854761 2.951285 2.904155 3.083694 3.391737 3.624890 13.872095 13.851436 13.882162 29.749316 57.408399 57.406547 57.406998 57.399771 57.406977 57.412193 57.409154 57.403565 57.398330 57.400535 57.401756 57.396950 57.394009 57.390049 57.398752 57.397977 57.389362 57.384339 57.385222 80.073646 495.223625 1.182981593870D+03 PT5662.400S 2017-07-20T12:25:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S N C 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 H H 0.225953 -0.097329 -0.129639 -0.508170 -0.484381 -0.410940 -0.387932 -0.446733 0.201885 0.265729 0.578935 -0.383536 -0.396453 -0.272341 -0.245510 -0.498514 -0.396007 -0.190522 -0.268731 -0.255094 -0.879791 0.227088 0.248760 0.195957 0.237869 0.217934 0.183736 0.233197 0.247347 0.217189 0.230084 0.239932 0.249883 0.229792 0.230070 0.247960 0.248273 0.247564 0.256696 0.262013 0.270076 0.257705 0.00000 -9.91733 -9.91696 -9.91590 -9.91229 -9.91093 -9.91019 -9.90885 -9.90843 -9.90828 -9.90563 -9.90069 -9.89973 -9.89917 -9.89685 -9.89514 -9.89336 -7.67870 -5.70231 -5.69737 -5.68719 -0.85758 -0.78854 -0.77330 -0.73886 -0.71356 -0.69601 -0.68614 -0.67844 -0.66454 -0.63923 -0.63229 -0.58852 -0.56317 -0.55237 -0.54985 -0.53776 -0.51571 -0.50991 -0.48844 -0.46381 -0.44111 -0.43315 -0.43069 -0.41665 -0.40951 -0.40374 -0.39066 -0.38613 -0.38511 -0.37911 -0.37537 -0.37295 -0.35869 -0.35448 -0.34905 -0.34313 -0.33731 -0.32965 -0.31910 -0.31413 -0.30959 -0.30390 -0.29852 -0.29735 -0.28785 -0.27933 -0.27394 -0.27258 -0.23058 -0.22892 -0.21614 -0.20908 -0.18504 -0.16489 -0.04764 -0.04213 -0.03344 -0.02876 0.01815 0.03016 0.07290 0.08103 0.08819 0.09038 0.09127 0.09652 0.10673 0.11229 0.12075 0.12365 0.12698 0.13165 0.13702 0.13983 0.14436 0.14966 0.14996 0.15692 0.15891 0.16024 0.16394 0.17081 0.17684 0.18088 0.19097 0.19683 0.20162 0.20385 0.22079 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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 0.74104 1.22735 0.97778 1.00819 1.07423 0.86849 1.78951 1.80225 1.80344 0.21243 0.21082 0.21041 0.58388 0.74238 0.76053 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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 S N C 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 H H 0.175892 -0.126789 -0.106404 -0.487131 -0.455689 -0.397617 -0.352027 -0.426135 0.203048 0.223391 0.517562 -0.367355 -0.369598 -0.270256 -0.253159 -0.469440 -0.374815 -0.197550 -0.258360 -0.223145 -0.839160 0.202740 0.239589 0.193407 0.230238 0.206160 0.178269 0.226398 0.249759 0.211421 0.224104 0.231524 0.248989 0.225280 0.226228 0.237183 0.250517 0.241109 0.252222 0.254435 0.268109 0.257059 0.00000 4.64344952e-01 1.40967754e-01 2.37494203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1802 0.3583 0.6036 1.3732 -124.4040 -128.7082 -130.5985 -10.1007 -12.4034 -2.3645 3.4995 -0.8046 -2.6949 -10.1007 -12.4034 -2.3645 126.3034 38.2891 34.6878 66.5415 50.4432 42.3582 35.0260 -5.1500 11.8605 2.9776 -9112.6873 -2075.0736 -548.4596 -334.6534 -390.9949 -22.9221 36.0366 -83.1462 50.7249 -2006.8615 -1722.9437 -484.7558 -37.3245 -48.6921 -7.4433 0 -1188.2560319 9.542E-9 1.664E-5 2.6018239,-0.5982187,-2.0036051,-7.5096298,-9.221589,-1.7579826 C01 [X(C19H21N1S1)] 0.464345 0.1409678 0.2374942 @ -0.000023354 -0.000031960 -0.000044989 0.000018400 0.000005971 -0.000006769 -0.000018206 -0.000016287 -0.000024437 -0.000015341 -0.000001239 0.000015294 -0.000002598 -0.000012384 -0.000007944 0.000001457 -0.000003361 -0.000003631 -0.000021156 0.000017624 -0.000009001 -0.000019525 -0.000007462 -0.000009459 0.000002036 -0.000016795 0.000013303 0.000007470 0.000014244 -0.000000113 -0.000043548 -0.000006715 -0.000011849 0.000003966 0.000005706 -0.000007873 -0.000001799 -0.000000439 0.000003899 -0.000003676 -0.000005365 0.000005749 0.000000657 -0.000002792 -0.000001063 0.000026322 0.000019011 0.000034328 0.000058835 -0.000013349 -0.000001010 -0.000033076 -0.000004180 -0.000023057 -0.000033846 0.000009447 0.000004532 0.000048277 0.000023042 -0.000011977 0.000004427 0.000024253 0.000072325 0.000008933 0.000012502 0.000020445 0.000008872 -0.000002358 -0.000010866 -0.000001972 -0.000000762 0.000003073 0.000000002 0.000002953 -0.000006939 0.000005321 0.000000821 0.000017487 0.000006974 0.000013570 0.000014809 0.000006514 -0.000000598 -0.000008554 0.000011336 0.000003147 -0.000008607 0.000003500 -0.000001206 0.000010518 -0.000005621 0.000002843 -0.000002512 -0.000005509 0.000003042 -0.000000005 0.000007198 0.000005145 0.000003118 -0.000003621 -0.000003350 0.000002414 0.000002936 -0.000003838 -0.000000289 -0.000002685 0.000000187 -0.000009276 -0.000000764 -0.000000249 0.000010853 -0.000016740 -0.000018955 -0.000007719 -0.000009566 -0.000002978 0.000022345 0.000007161 -0.000004056 -0.000009394 -0.000008357 -0.000018171 -0.000035604 0.000030366 0.000015338 0.000008443 274.2749999999998 AuxInfo=1/0/N:21,15,14,8,13,12,4,16,17,18,19,6,5,11,20,10,9,7,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:42SNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4s6;s3;s7s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s1s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000146920 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H21NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2749999999998 0 1 AuxInfo=1/0/N:21,15,14,8,13,12,4,16,17,18,19,6,5,11,20,10,9,7,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:42SNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4s6;s3;s7s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s1s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-442.inp" -scrdir="/scratch/" chk=000146920-Freq.chk nprocshared=8 mem=21GB #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 000146920 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 32 14 12 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 1 1 31.9720718 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 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 0 2 0 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 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 (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| 0.000202 0.000047 0.149950 0.023419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.511182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.5955384452 260 600 260 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 274.2749999999998 AuxInfo=1/0/N:21,15,14,8,13,12,4,16,17,18,19,6,5,11,20,10,9,7,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:42SNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4s6;s3;s7s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s1s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.285867 0.000000 8.784178 1.480630 0.000000 10.300425 2.354887 1.549562 0.000000 6.847478 1.465322 2.448390 3.715989 0.000000 9.273218 1.479106 2.352815 2.484586 2.530826 0.000000 6.224700 2.460381 2.994737 4.339722 1.558451 3.844456 0.000000 10.591682 2.385440 2.449058 1.567689 3.771093 1.561535 4.811826 0.000000 8.270964 2.472666 1.519541 2.638607 2.890758 3.729304 2.588452 3.847404 0.000000 7.048585 2.816009 2.551456 3.847828 2.561298 4.276289 1.539719 4.796485 1.425143 0.000000 4.698662 3.802098 4.316895 5.762946 2.525760 5.048369 1.528378 6.178617 3.816694 2.580109 0.000000 9.198358 3.770833 2.547820 3.118918 4.302352 4.863090 3.879957 4.605409 1.416595 2.455329 4.969927 0.000000 6.919623 4.220840 3.844223 5.015927 3.875857 5.684856 2.557038 6.113708 2.447415 1.418625 3.027328 2.806550 0.000000 9.096163 4.913458 3.851820 4.491944 5.194642 6.140126 4.387927 5.969889 2.462808 2.849452 5.216995 1.410903 2.442242 0.000000 8.013928 5.092609 4.358503 5.285460 5.020765 6.484219 3.866297 6.615395 2.839268 2.466801 4.401765 2.439770 1.410413 1.414034 0.000000 4.162550 4.754771 5.510952 6.860487 3.473016 5.898129 2.558359 7.124460 5.052142 3.752767 1.417710 6.202938 3.997325 6.352389 5.385293 0.000000 4.141794 4.511552 4.721410 6.261841 3.239722 5.677551 2.569184 6.769764 4.183457 3.121012 1.419284 5.165281 3.388389 5.332354 4.556844 2.433823 0.000000 2.850747 6.031671 6.743606 8.154248 4.659758 7.105039 3.863684 8.397774 6.260743 4.946787 2.466273 7.347467 5.004917 7.383868 6.318772 1.412533 2.820521 0.000000 2.819872 5.844396 6.113102 7.656099 4.492503 6.928742 3.868966 8.102150 5.575915 4.477800 2.464207 6.484384 4.518966 6.512165 5.612627 2.816457 1.411423 2.444879 0.000000 1.846327 6.499658 7.003804 8.506856 5.083916 7.563648 4.380331 8.837012 6.483064 5.243055 2.853241 7.470536 5.223005 7.453975 6.416772 2.446878 2.449575 1.414047 1.415743 0.000000 1.891222 9.192221 9.656632 11.140712 7.823435 10.328877 6.887561 11.566599 8.915967 7.572269 5.410988 9.720240 7.137580 9.382782 8.129667 4.654720 5.101350 3.363846 3.953164 2.871024 0.000000 8.682932 2.141897 1.127975 2.176407 2.741418 2.656172 3.492564 2.849206 2.149653 3.105242 4.551347 2.977294 4.337041 4.254836 4.806260 5.842488 4.639597 6.937309 5.957399 6.991302 9.720032 0.000000 10.641900 2.803687 2.182429 1.103401 4.156603 3.143366 4.485208 2.215814 2.766956 3.884280 5.985237 3.058763 4.891879 4.279056 5.063340 6.982231 6.642312 8.336959 8.052135 8.811720 11.315367 3.074015 0.000000 10.941170 3.315484 2.216002 1.104083 4.570315 3.327326 5.173575 2.233521 3.121226 4.485389 6.521241 3.194379 5.534689 4.564747 5.578084 7.712736 6.838837 8.957603 8.214352 9.183231 11.819854 2.415786 1.789804 0.000000 6.748439 2.113696 3.399731 4.462696 1.104995 2.735314 2.187327 4.180604 3.938798 3.495480 2.815098 5.355143 4.716544 6.219830 5.951762 3.341601 3.686604 4.464248 4.736588 5.064358 7.760958 3.699827 4.857357 5.387523 0.000000 6.542781 2.153367 2.693250 4.070640 1.121433 2.927601 2.203799 4.150261 3.179459 2.958856 2.695392 4.492573 4.196100 5.389240 5.265767 3.802270 2.891357 4.759844 4.072949 4.877244 7.717117 2.506144 4.720487 4.725112 1.792761 0.000000 9.123479 2.161071 2.779841 3.098088 2.774906 1.120420 4.257490 2.210592 4.193714 4.733846 5.238248 5.309378 6.146263 6.600302 6.954909 6.149799 5.628887 7.220598 6.789201 7.509376 10.348913 2.608065 3.971091 3.686431 2.958743 2.739790 0.000000 9.425603 2.136863 3.319424 3.370855 2.914379 1.104337 4.199795 2.239824 4.557562 4.895371 5.330379 5.748415 6.274641 6.960397 7.183883 5.941254 6.127901 7.137280 7.301658 7.751085 10.453044 3.724790 3.809318 4.280399 2.697781 3.484161 1.798787 0.000000 6.660853 2.743286 3.507930 4.594653 2.146910 4.052564 1.109021 4.966605 3.130955 2.139724 2.147364 4.350093 2.934222 4.794050 4.215409 2.609110 3.449754 4.019254 4.609456 4.840385 7.126345 4.234784 4.516954 5.545980 2.397279 3.075869 4.680116 4.176249 0.000000 11.215621 3.259464 3.143709 2.228500 4.521439 2.209840 5.684601 1.104024 4.599318 5.640187 6.966680 5.233534 6.958418 6.637487 7.391146 7.966355 7.408687 9.178430 8.702400 9.513956 12.304486 3.188834 3.026445 2.405141 4.916055 4.681190 2.361495 2.868648 5.951304 0.000000 11.245792 3.005086 3.269639 2.209121 4.405959 2.211469 5.333562 1.102969 4.496900 5.368533 6.758099 5.198045 6.628137 6.495368 7.119477 7.566871 7.510897 8.889992 8.846206 9.469511 12.128782 3.864845 2.356537 2.902283 4.661269 4.971574 3.044264 2.413234 5.265915 1.781246 0.000000 10.160933 4.132564 2.743012 2.822118 4.913224 4.952002 4.759330 4.376323 2.173878 3.445730 5.919780 1.096554 3.903101 2.173155 3.433007 7.178884 6.074502 8.340496 7.401428 8.440132 10.760071 3.041834 2.815232 2.547980 5.954194 5.045889 5.357780 5.901341 5.217078 4.840805 4.966440 0.000000 6.144828 4.847365 4.720992 5.955796 4.233967 6.322834 2.736016 6.926481 3.438299 2.172477 2.712621 3.902886 1.096351 3.434911 2.173209 3.385017 3.128741 4.242993 4.025825 4.513922 6.178722 5.191649 5.824199 6.549141 4.899181 4.566516 6.766233 6.791463 2.977944 7.804456 7.405091 4.999438 0.000000 9.991275 5.888169 4.725468 5.149845 6.256577 7.031654 5.483634 6.690633 3.453227 3.945247 6.281721 2.178501 3.438410 1.095807 2.183287 7.402872 6.321353 8.392638 7.440037 8.409284 10.209571 5.063955 4.881891 5.038191 7.291854 6.414783 7.481368 7.882843 5.864111 7.281439 7.183007 2.503810 4.344079 0.000000 8.174899 6.154092 5.454313 6.352492 5.998893 7.562802 4.733037 7.697535 3.935076 3.455717 5.048725 3.436140 2.176653 2.182236 1.095833 5.880248 5.127917 6.665672 5.993343 6.714207 8.070123 5.878293 6.074221 6.611076 6.882255 6.229962 8.034203 8.233126 5.010182 8.477753 8.169994 4.342495 2.502053 2.520185 0.000000 5.023307 4.739527 5.658189 6.852457 3.637802 5.830757 2.755884 7.024294 5.265394 4.013506 2.177152 6.439784 4.312286 6.628387 5.691382 1.097385 3.430429 2.172740 3.913825 3.437458 5.316571 6.162661 6.846707 7.795940 3.331625 4.238134 6.241339 5.712347 2.347463 7.941884 7.311789 7.394082 3.733824 7.680107 6.198132 0.000000 4.990769 4.305480 4.203206 5.746730 3.244420 5.441039 2.775943 6.379758 3.661094 2.885952 2.179190 4.513842 3.236089 4.749069 4.189833 3.430047 1.096314 3.916732 2.171375 3.439032 5.994818 3.946463 6.217860 6.178591 3.942192 2.681153 5.310808 6.069015 3.820668 6.926009 7.218716 5.341166 3.293075 5.687930 4.842199 4.340342 0.000000 2.990550 6.838512 7.660352 9.014349 5.499592 7.851923 4.734601 9.176270 7.204406 5.873451 3.455046 8.301821 5.890642 8.310118 7.197167 2.178325 3.915983 1.095698 3.439620 2.179793 3.163535 7.914632 9.141391 9.869839 5.150728 5.690052 8.008645 7.758469 4.696929 9.984897 9.586175 9.303779 5.059033 9.312110 7.480815 2.499513 5.012256 0.000000 2.926628 6.559019 6.667208 8.214997 5.263100 7.587314 4.749075 8.709513 6.129165 5.163202 3.456389 6.908339 5.137196 6.888540 6.057599 3.911432 2.181449 3.434701 1.095062 2.174226 4.180955 6.355714 8.686073 8.658405 5.584916 4.667920 7.331524 8.046683 5.582317 9.217051 9.531196 7.768573 4.719940 7.732831 6.374016 5.008788 2.505493 4.341555 0.000000 2.437557 10.245254 10.710171 12.205132 8.857618 11.350258 7.968155 12.612250 9.982116 8.651717 6.478145 10.768432 8.200834 10.406314 9.151141 5.717030 6.097173 4.384972 4.865633 3.828236 1.101548 10.732043 12.401261 12.869493 8.766298 8.704147 11.326790 11.462676 8.216856 13.326837 13.187817 11.801555 7.242838 11.205080 9.044688 6.358280 6.951976 4.083785 4.935697 0.000000 2.492042 9.083826 9.397899 10.880020 7.781613 10.311964 6.708473 11.449042 8.516265 7.180944 5.287767 9.188202 6.573733 8.720765 7.435278 4.717857 4.899354 3.619462 3.840995 3.046937 1.100309 9.473331 11.014694 11.505303 7.866555 7.677263 10.371173 10.528159 6.987876 12.200503 12.029698 10.237820 5.599811 9.479644 7.269829 5.425903 5.693330 3.648940 4.001907 1.805289 0.000000 2.498547 9.028465 9.613710 11.044005 7.686434 10.157709 6.716300 11.409743 8.897640 7.510068 5.308301 9.763613 7.110297 9.456369 8.176419 4.317599 5.291292 3.063655 4.326674 3.063296 1.100501 9.789470 11.145603 11.800690 7.523867 7.727785 10.267956 10.183244 6.787770 12.206196 11.883457 10.821298 6.108887 10.320687 8.142281 4.780697 6.280543 2.559290 4.790688 1.799525 1.808220 0.000000 C19H21NS 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 0 274.2749999999998 AuxInfo=1/0/N:21,15,14,8,13,12,4,16,17,18,19,6,5,11,20,10,9,7,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:42SNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4s6;s3;s7s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s1s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5646929 0.1368983 0.1173775 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= 14878 NPrTT= 74423 LenC2= 12824 LenP2D= 40582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.89D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1187.93347153913 -1188.03727305543 -0.103801516302 -1188.24342798421 -0.206154928777 -1188.24544556357 -0.002017579358 -1188.25464094102 -0.009195377454 -1188.25570416856 -0.001063227538 -1188.25575368655 -0.000049517997 -1188.25576278394 -0.000009097383 -1188.25604293824 -0.000280154306 -1188.25604306150 -0.000000123252 -1188.25604333857 -0.000000277072 -1188.25604357645 -0.000000237882 -1188.25604359103 -0.000000014578 -1188.25604359201 -0.000000000983 -1188.25604359213 -0.000000000123 -1188.25604359217 -0.000000000038 -1188.25604359 16 1.182981429272e+03 -6.159549323337e+03 2.098716312028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754581. IVT= 225506 IEndB= 225506 NGot= 2818572288 MDV= 2242707368 LenX= 2242707368 LenY= 2242639327 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541497. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.82D+02 7.91D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 9.22D+01 1.95D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 3.24D-01 5.20D-02. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.25D-04 8.36D-04. 75 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.78D-08 2.88D-05. 6 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 4.14D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.60D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 588 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.059 -3.029 207.104 -14.330 -4.864 159.945 494.132 2.703 354.335 -36.228 -20.117 327.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3220.800S 2017-07-20T12:33:11.000+02:00 -88.07785 -13.98562 -9.93364 -9.92729 -9.92026 -9.91733 -9.91696 -9.91590 -9.91229 -9.91093 -9.91019 -9.90885 -9.90844 -9.90828 -9.90563 -9.90069 -9.89974 -9.89918 -9.89686 -9.89514 -9.89336 -7.67870 -5.70231 -5.69737 -5.68719 -0.85759 -0.78854 -0.77330 -0.73886 -0.71356 -0.69601 -0.68614 -0.67844 -0.66454 -0.63923 -0.63229 -0.58852 -0.56317 -0.55237 -0.54985 -0.53776 -0.51571 -0.50991 -0.48844 -0.46381 -0.44111 -0.43315 -0.43069 -0.41665 -0.40951 -0.40374 -0.39066 -0.38613 -0.38511 -0.37911 -0.37537 -0.37296 -0.35870 -0.35448 -0.34905 -0.34313 -0.33731 -0.32965 -0.31910 -0.31413 -0.30959 -0.30389 -0.29852 -0.29735 -0.28785 -0.27933 -0.27394 -0.27258 -0.23058 -0.22892 -0.21614 -0.20908 -0.18504 -0.16490 -0.04764 -0.04213 -0.03345 -0.02876 0.01815 0.03015 0.07289 0.08103 0.08819 0.09038 0.09127 0.09652 0.10672 0.11228 0.12075 0.12365 0.12697 0.13165 0.13702 0.13982 0.14435 0.14966 0.14996 0.15692 0.15891 0.16024 0.16394 0.17081 0.17684 0.18088 0.19097 0.19683 0.20161 0.20385 0.22079 0.22363 0.22514 0.23157 0.23622 0.23814 0.24726 0.25541 0.25676 0.26562 0.26827 0.26978 0.27520 0.28371 0.28665 0.29017 0.29955 0.30465 0.30942 0.31140 0.31539 0.32140 0.32846 0.33360 0.34255 0.34444 0.34594 0.35334 0.36217 0.36781 0.36907 0.38026 0.38601 0.38842 0.39156 0.39784 0.40648 0.41011 0.41435 0.42724 0.43211 0.43750 0.44136 0.44263 0.44954 0.45647 0.46446 0.46825 0.47026 0.47843 0.48562 0.50026 0.50212 0.50990 0.52238 0.54198 0.54624 0.55977 0.56532 0.58347 0.59102 0.59922 0.61072 0.62132 0.62772 0.63542 0.64797 0.65527 0.67040 0.67316 0.70163 0.72627 0.74173 0.75700 0.78190 0.78341 0.79630 0.83250 0.83601 0.85096 0.86913 0.90275 0.90648 0.91596 0.93512 0.93672 0.94705 0.94776 0.96128 0.96524 0.97719 0.98046 1.00096 1.01766 1.02930 1.04794 1.05015 1.05548 1.07211 1.08046 1.09431 1.10157 1.10631 1.11833 1.13941 1.16029 1.16847 1.17625 1.20797 1.21397 1.23122 1.24199 1.26672 1.27665 1.34038 1.38270 1.40416 1.47131 1.49726 1.50444 1.59423 1.62536 5.14494 5.16983 5.21199 7.43943 22.31416 22.38829 22.52464 22.53731 22.55516 22.56925 22.57492 22.58955 22.60436 22.61808 22.65022 22.66960 22.68495 22.69244 22.71142 22.73543 22.75135 22.78669 22.80635 31.56467 191.68700 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 S N C 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 H H 0.175886 -0.126833 -0.106422 -0.487072 -0.455703 -0.397441 -0.352176 -0.426215 0.202871 0.223488 0.517713 -0.367242 -0.369663 -0.270280 -0.253074 -0.469451 -0.374849 -0.197644 -0.258376 -0.223098 -0.839183 0.202730 0.239604 0.193408 0.230239 0.206157 0.178242 0.226371 0.249766 0.211427 0.224111 0.231535 0.248986 0.225300 0.226201 0.237185 0.250514 0.241134 0.252233 0.254438 0.268118 0.257062 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 S N C C C C C C C C C C C C C C C C C C C 0.175886 -0.126833 0.096308 -0.054061 -0.019307 0.007172 -0.102411 0.009324 0.202871 0.223488 0.517713 -0.135707 -0.120677 -0.044980 -0.026872 -0.232267 -0.124335 0.043490 -0.006142 -0.223098 -0.059565 0.00000 4.66512477e-01 1.26004330e-01 2.41341480e-01 3.15059181e+02 -3.02887636e+00 2.07103653e+02 -1.43301244e+01 -4.86421738e+00 1.59944683e+02 -21.5195 -2.1601 -0.8963 -0.0010 0.0011 0.0011 10.5861 27.3315 33.6235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.4924 27.3207 33.5960 43.6764 82.7399 86.8875 108.6930 115.0135 118.8773 168.4122 180.0393 204.3924 223.4463 259.1279 281.2111 313.3639 339.4965 370.7204 403.4016 408.5293 424.1090 438.9340 473.6100 492.3918 555.4214 572.7840 610.7620 624.3579 633.1332 643.8791 648.7225 681.1909 714.3714 735.4291 754.8354 770.9304 787.2906 806.9051 834.8603 845.4732 862.1150 878.1005 903.8995 912.5767 929.1873 952.0376 954.1320 961.5752 970.0401 972.4731 987.0122 987.7814 1004.4128 1009.2247 1027.0732 1035.3807 1058.5632 1075.8337 1080.0658 1107.1330 1118.0315 1133.6898 1161.7585 1173.6151 1180.3905 1185.8737 1189.4421 1204.8336 1211.0681 1229.6374 1233.8539 1242.7863 1254.3362 1268.1316 1281.6170 1286.3001 1296.2769 1307.8704 1316.2517 1322.0269 1337.0680 1340.6262 1369.0966 1373.7077 1375.0464 1397.2849 1436.8928 1444.8696 1458.7022 1464.5943 1469.4369 1477.2540 1479.2687 1484.5517 1491.4981 1571.3381 1583.7019 1601.8343 1614.2127 2755.9590 2837.7930 2852.4697 2978.2266 3009.9015 3012.3768 3024.9540 3036.7614 3038.9947 3069.6516 3092.7225 3114.5038 3117.4321 3124.0822 3127.4766 3130.4460 3135.5715 3138.3923 3144.0649 3155.2568 3158.3335 2.9886 4.3119 3.9449 4.4409 2.3804 3.5862 1.7794 2.7980 1.4438 4.6022 4.4878 3.2398 3.9465 4.1525 3.5313 3.7361 4.8070 4.9489 3.3985 3.9697 4.5212 3.7587 3.7454 3.7129 2.8724 2.8020 4.3273 3.8376 6.1560 4.8871 6.4299 4.7459 4.2618 3.4981 1.6272 1.5268 2.7288 2.0494 1.5867 1.3133 3.0779 1.3926 4.2778 2.3080 1.7635 1.4471 1.3601 1.1812 1.8077 1.4794 1.2826 1.3202 3.8702 2.3639 2.8899 2.6981 2.5960 3.0183 2.1962 1.4182 2.3772 2.0873 1.3227 1.1030 1.4002 1.1352 1.9933 1.6740 1.6513 2.1732 1.4854 1.5692 1.3032 1.6727 1.4040 1.2952 1.3238 1.4778 1.4882 1.3183 1.7370 1.1342 2.6122 7.6971 2.0001 2.7540 2.3021 1.0582 1.0557 1.0844 1.1061 2.2675 1.1157 2.6014 1.1066 6.9403 7.1701 6.2609 6.3833 1.0775 1.0708 1.0707 1.0824 1.0281 1.0587 1.0643 1.0891 1.0873 1.1045 1.1054 1.0883 1.0849 1.0889 1.0883 1.1044 1.1050 1.0940 1.0956 1.0963 1.1006 0.0008 0.0019 0.0026 0.0050 0.0096 0.0160 0.0124 0.0218 0.0120 0.0769 0.0857 0.0797 0.1161 0.1643 0.1645 0.2162 0.3264 0.4007 0.3258 0.3903 0.4791 0.4267 0.4950 0.5304 0.5221 0.5416 0.9511 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