Gaussian 09 GINC-KIMIK2075 CBGUSER 000236580 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:17,11,15,16,8,9,13,14,4,5,6,12,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s6;s4;s5;s1s2s7;s8s9;s7;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21024.inp" -scrdir="/scratch/" chk=000236580.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236580 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 16 14 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 15.9949146 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 10 3 6 10 4 5 18 8 19 20 9 21 22 7 23 24 10 12 25 11 26 27 11 28 29 30 31 13 14 15 32 16 33 17 34 17 35 36 1.1995 1.4707 1.5011 1.4028 1.545 1.5438 1.1254 1.5335 1.1055 1.1062 1.5338 1.1062 1.1057 1.5604 1.1011 1.0999 1.5609 1.4938 1.1105 1.5352 1.1063 1.1075 1.5352 1.1075 1.1062 1.106 1.1068 1.4037 1.4029 1.3973 1.0875 1.3969 1.0935 1.3984 1.0888 1.3986 1.0894 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 5 3 3 3 8 8 19 3 3 3 9 9 21 2 2 2 7 7 23 6 6 6 10 10 12 4 4 4 11 11 26 5 5 5 11 11 28 1 1 2 8 8 8 9 9 30 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 10 10 4 5 18 5 18 18 8 19 20 19 20 20 9 21 22 21 22 22 7 23 24 23 24 24 10 12 25 12 25 25 11 26 27 26 27 27 11 28 29 28 29 29 2 7 7 9 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 130.1045 133.4312 95.0544 110.9807 109.9476 106.4374 110.8813 109.1191 109.3602 110.225 110.3112 109.9487 110.0174 110.2428 106.017 110.1749 109.9328 110.2886 110.279 109.9851 106.1066 87.2631 114.1847 113.214 115.3578 115.6201 109.7582 86.7147 117.25 113.5604 116.2743 111.5065 109.8978 111.4038 109.7318 109.8529 109.9539 109.8416 105.9094 111.4008 109.8681 109.7242 109.8198 109.9537 105.9279 132.696 136.4948 90.7876 111.3184 109.9085 109.7461 109.9087 109.7568 106.0663 119.7074 120.5045 119.7637 119.9564 120.2334 119.8095 119.9595 120.0516 119.989 120.2423 119.8097 119.9479 120.2725 119.7117 120.0158 119.8038 120.1041 120.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 3 3 3 10 10 10 3 3 6 6 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 6 6 12 12 25 25 6 6 10 10 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 14 14 7 7 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 5 18 4 5 18 7 23 24 7 23 24 1 7 1 7 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 12 25 10 12 25 10 12 25 1 2 1 2 1 2 13 14 13 14 13 14 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 -63.2875 59.7565 178.1007 99.638 -137.3179 -18.9738 170.9778 54.3275 -72.2446 3.3379 -113.3124 120.1155 11.217 -170.3037 178.1874 -3.3333 179.8383 58.1465 -58.4265 57.3341 -64.3577 179.0692 -63.1812 175.127 58.554 179.519 57.7819 -58.8777 -57.3785 -179.1157 64.2247 62.9935 -58.7437 -175.4032 -56.1168 -178.1222 65.8298 65.7492 -56.2563 -172.3043 -177.6774 60.3172 -55.7308 56.2582 -65.6691 178.2562 177.7896 55.8623 -60.2124 -65.5253 172.5473 56.4727 -2.9926 -120.9742 109.0672 112.5525 -5.4291 -135.3877 -117.4943 124.5241 -5.4345 -178.4242 3.1993 -59.534 122.0895 67.5143 -110.8622 -50.1328 131.6665 -150.6407 31.1587 81.5171 -96.6835 55.3284 177.3407 -66.3811 177.2053 -60.7824 55.4958 -66.6248 55.3876 171.6658 -55.4005 -177.4128 66.3027 66.5548 -55.4575 -171.742 -177.2656 60.7221 -55.5624 -178.7043 0.9864 -0.4902 179.2005 178.6604 -1.3554 0.4608 -179.555 0.2 -179.9116 -179.4921 0.3963 -0.1411 179.8828 179.8747 -0.1014 0.1209 -179.9862 -179.7673 0.1256 -0.1505 179.9566 179.8255 -0.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8848 LenP2D= 28957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.85D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00330 0.00462 0.00494 0.00580 0.00622 0.00871 0.01547 0.01596 0.01837 0.01871 0.02058 0.02081 0.02094 0.02106 0.02109 0.02114 0.02118 0.02120 0.03648 0.03681 0.03777 0.03911 0.04210 0.04615 0.04771 0.04795 0.04816 0.04943 0.05434 0.05508 0.05520 0.05674 0.05963 0.06584 0.07037 0.07612 0.07978 0.08016 0.08048 0.08104 0.08139 0.08249 0.08556 0.08699 0.10426 0.12023 0.12035 0.14218 0.15938 0.15997 0.16000 0.16001 0.16005 0.16140 0.17799 0.21113 0.21342 0.21975 0.22010 0.23436 0.23985 0.25116 0.25416 0.25871 0.26323 0.27071 0.27176 0.27823 0.28627 0.28806 0.29336 0.30997 0.31216 0.32577 0.32879 0.32893 0.32947 0.32958 0.32999 0.33002 0.33012 0.33031 0.33081 0.33253 0.33559 0.33729 0.33856 0.34477 0.34901 0.34987 0.35078 0.35370 0.36995 0.40849 0.41651 0.41927 0.45228 0.45840 0.46205 0.48725 0.79732 RFO step: Lambda=-4.91183794D-08. 1 2 3 0.00162540 0.00000157 0.00000000 0.00000161 0.00000142 0.00000142 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 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 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 2.36816 2.77418 2.82619 2.63721 2.93147 2.93106 2.09660 2.92483 2.09763 2.09049 2.92570 2.09076 2.09785 2.98385 2.08663 2.08679 2.96455 2.86920 2.09155 2.92431 2.09168 2.09683 2.92410 2.09674 2.09181 2.09180 2.09740 2.68134 2.68151 2.67035 2.07383 2.67071 2.07050 2.67263 2.07135 2.67237 2.07105 2.07087 2.31298 2.30497 1.66413 1.94739 1.95089 1.83609 1.93660 1.89440 1.89422 1.93778 1.90395 1.90977 1.90622 1.93250 1.87225 1.93749 1.91014 1.90404 1.93214 1.90606 1.87262 1.52708 1.98378 1.99050 1.99093 2.01864 1.92591 1.49382 2.07402 1.94627 2.05525 1.92832 1.92884 1.94414 1.91694 1.90542 1.92651 1.90629 1.86260 1.94433 1.90537 1.91654 1.90660 1.92639 1.86267 2.30651 2.37964 1.59703 1.93942 1.92282 1.90629 1.92229 1.90632 1.86506 2.10566 2.10062 2.07652 2.10552 2.09060 2.08705 2.10030 2.08060 2.10224 2.09634 2.09150 2.09535 2.10142 2.08766 2.09410 2.08626 2.09752 2.09940 -1.06774 1.11226 -3.11854 2.01038 -2.09281 -0.04043 3.12937 1.11787 -1.11053 0.03509 -1.97641 2.07838 0.00976 -3.12992 3.10438 -0.03530 -3.11972 1.06190 -0.98144 0.97552 -1.12604 3.11381 -1.10441 3.07721 1.03387 3.12203 0.98413 -1.05992 -0.97517 -3.11308 1.12606 1.10487 -1.03303 -3.07708 -0.97211 -3.11202 1.13453 1.12810 -1.01181 -3.04845 -3.09717 1.04610 -0.99054 0.97189 -1.13522 3.11150 3.09699 0.98988 -1.04659 -1.12815 3.04793 1.01146 -0.03117 -2.11492 1.89386 1.97356 -0.11018 -2.38459 -2.04811 2.15133 -0.12308 -3.10615 0.03339 -1.00482 2.13472 1.23388 -1.90977 -0.79382 2.37768 -2.55631 0.61519 1.48842 -1.62326 0.96538 3.10080 -1.13887 3.09977 -1.04799 0.99552 -1.14075 0.99468 3.03819 -0.96531 -3.10104 1.13893 1.14108 -0.99465 -3.03787 -3.09925 1.04821 -0.99501 -3.11373 0.02306 -0.00164 3.13515 3.11445 -0.03658 0.00227 3.13442 0.00087 3.14152 -3.13592 0.00473 -0.00216 3.13722 -3.13419 0.00518 -0.00072 -3.14128 -3.14137 0.00126 0.00136 -3.14127 -3.13801 0.00255 0.00003 0.00000 0.00002 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00006 0.00006 -0.00012 -0.00001 0.00002 -0.00005 0.00001 -0.00001 -0.00002 0.00010 -0.00003 -0.00014 0.00002 0.00012 -0.00018 0.00015 0.00001 -0.00001 -0.00025 0.00004 0.00000 0.00028 -0.00002 -0.00006 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00007 -0.00001 0.00003 -0.00004 -0.00002 -0.00003 -0.00013 0.00004 0.00009 -0.00005 0.00004 -0.00002 -0.00001 0.00007 -0.00002 -0.00020 0.00016 0.00004 -0.00002 -0.00003 0.00005 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00370 0.00368 0.00370 0.00133 0.00130 0.00132 -0.00145 -0.00120 -0.00134 0.00032 0.00057 0.00044 0.00171 0.00144 -0.00005 -0.00032 0.00017 0.00028 0.00020 0.00014 0.00025 0.00017 0.00018 0.00029 0.00021 -0.00003 0.00002 0.00006 -0.00002 0.00003 0.00007 -0.00006 0.00000 0.00003 -0.00015 -0.00015 -0.00017 -0.00016 -0.00016 -0.00017 -0.00021 -0.00022 -0.00023 0.00001 0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00028 -0.00022 0.00001 -0.00036 -0.00029 -0.00006 -0.00037 -0.00031 -0.00008 0.00001 0.00030 -0.00028 0.00001 -0.00004 0.00025 -0.00156 -0.00152 -0.00138 -0.00135 -0.00176 -0.00172 0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00010 -0.00011 -0.00011 0.00003 0.00007 0.00000 0.00004 -0.00004 0.00004 -0.00001 0.00008 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00003 -0.00008 -0.00006 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 2.36828 2.77414 2.82625 2.63701 2.93149 2.93105 2.09662 2.92487 2.09761 2.09050 2.92572 2.09074 2.09781 2.98405 2.08663 2.08676 2.96433 2.86920 2.09153 2.92428 2.09168 2.09680 2.92409 2.09673 2.09180 2.09180 2.09738 2.68134 2.68145 2.67031 2.07380 2.67072 2.07048 2.67261 2.07133 2.67229 2.07104 2.07086 2.31285 2.30498 1.66416 1.94739 1.95094 1.83609 1.93655 1.89440 1.89421 1.93778 1.90401 1.90982 1.90610 1.93249 1.87227 1.93744 1.91015 1.90403 1.93213 1.90616 1.87259 1.52694 1.98380 1.99062 1.99075 2.01879 1.92592 1.49381 2.07378 1.94631 2.05524 1.92859 1.92882 1.94408 1.91692 1.90546 1.92655 1.90629 1.86260 1.94440 1.90536 1.91658 1.90656 1.92637 1.86263 2.30638 2.37968 1.59712 1.93937 1.92286 1.90628 1.92228 1.90639 1.86503 2.10546 2.10078 2.07657 2.10550 2.09056 2.08711 2.10026 2.08061 2.10228 2.09632 2.09155 2.09532 2.10144 2.08765 2.09409 2.08628 2.09751 2.09939 -1.06403 1.11594 -3.11484 2.01170 -2.09151 -0.03911 3.12791 1.11667 -1.11186 0.03541 -1.97583 2.07882 0.01147 -3.12848 3.10433 -0.03562 -3.11955 1.06219 -0.98124 0.97566 -1.12579 3.11398 -1.10423 3.07750 1.03408 3.12201 0.98416 -1.05986 -0.97520 -3.11305 1.12612 1.10481 -1.03304 -3.07705 -0.97226 -3.11217 1.13436 1.12795 -1.01197 -3.04862 -3.09739 1.04589 -0.99077 0.97190 -1.13519 3.11155 3.09696 0.98987 -1.04658 -1.12816 3.04793 1.01149 -0.03146 -2.11513 1.89387 1.97321 -0.11047 -2.38466 -2.04848 2.15103 -0.12316 -3.10614 0.03369 -1.00510 2.13473 1.23384 -1.90952 -0.79537 2.37616 -2.55769 0.61384 1.48667 -1.62499 0.96542 3.10082 -1.13887 3.09979 -1.04799 0.99550 -1.14071 0.99469 3.03818 -0.96533 -3.10107 1.13890 1.14106 -0.99468 -3.03791 -3.09934 1.04810 -0.99512 -3.11370 0.02313 -0.00163 3.13519 3.11441 -0.03654 0.00226 3.13450 0.00087 3.14155 -3.13596 0.00471 -0.00215 3.13725 -3.13427 0.00513 -0.00072 -3.14128 -3.14139 0.00123 0.00135 -3.14127 -3.13803 0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.007440 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.433690e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 10 3 6 10 4 5 18 8 19 20 9 21 22 7 23 24 10 12 25 11 26 27 11 28 29 30 31 13 14 15 32 16 33 17 34 17 35 36 1.2532 1.468 1.4956 1.3956 1.5513 1.5511 1.1095 1.5478 1.11 1.1062 1.5482 1.1064 1.1101 1.579 1.1042 1.1043 1.5688 1.5183 1.1068 1.5475 1.1069 1.1096 1.5474 1.1095 1.1069 1.1069 1.1099 1.4189 1.419 1.4131 1.0974 1.4133 1.0957 1.4143 1.0961 1.4142 1.096 1.0959 -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 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 3 3 6 2 2 2 4 4 5 3 3 3 8 8 19 3 3 3 9 9 21 2 2 2 7 7 23 6 6 6 10 10 12 4 4 4 11 11 26 5 5 5 11 11 28 1 1 2 8 8 8 9 9 30 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 10 10 4 5 18 5 18 18 8 19 20 19 20 20 9 21 22 21 22 22 7 23 24 23 24 24 10 12 25 12 25 25 11 26 27 26 27 27 11 28 29 28 29 29 2 7 7 9 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 132.5239 132.0653 95.3474 111.5771 111.7776 105.2001 110.9588 108.5409 108.5305 111.0267 109.088 109.4216 109.2185 110.7242 107.272 111.01 109.4431 109.0936 110.7037 109.209 107.2933 87.495 113.6624 114.0471 114.0718 115.6596 110.3466 85.5895 118.8329 111.5129 117.757 110.4843 110.5143 111.391 109.8324 109.1727 110.381 109.2225 106.7191 111.402 109.1696 109.8099 109.2403 110.3738 106.723 132.1533 136.3436 91.503 111.1206 110.1696 109.2226 110.1394 109.2243 106.8599 120.6455 120.3567 118.9761 120.6376 119.7824 119.5794 120.3384 119.2098 120.4496 120.1112 119.8344 120.0544 120.4027 119.6142 119.983 119.5339 120.1791 120.2869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 3 3 3 10 10 10 3 3 6 6 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 6 6 12 12 25 25 6 6 10 10 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 14 14 7 7 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 5 18 4 5 18 7 23 24 7 23 24 1 7 1 7 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 12 25 10 12 25 10 12 25 1 2 1 2 1 2 13 14 13 14 13 14 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 -61.1769 63.7276 -178.6793 115.186 -119.9095 -2.3164 179.2996 64.0491 -63.6285 2.0107 -113.2398 119.0827 0.5592 -179.3312 177.8678 -2.0226 -178.7471 60.8425 -56.2321 55.8932 -64.5173 178.4081 -63.2783 176.3112 59.2367 178.8794 56.3866 -60.7289 -55.8734 -178.3661 64.5184 63.3043 -59.1884 -176.3039 -55.6976 -178.3054 65.0036 64.6356 -57.9722 -174.6633 -177.4548 59.9374 -56.7537 55.6852 -65.0432 178.2757 177.4442 56.7159 -59.9653 -64.6382 174.6335 57.9523 -1.7862 -121.1758 108.5099 113.0769 -6.3128 -136.6271 -117.348 123.2623 -7.0519 -177.9693 1.913 -57.5721 122.3102 70.6962 -109.4216 -45.4824 136.2311 -146.4656 35.248 85.2804 -93.0061 55.3119 177.6629 -65.2527 177.6039 -60.0451 57.0393 -65.36 56.991 174.0754 -55.3079 -177.6764 65.2557 65.379 -56.9895 -174.0574 -177.5737 60.0578 -57.0101 -178.4036 1.321 -0.0938 179.6308 178.445 -2.096 0.1302 179.5892 0.05 179.996 -179.6752 0.2709 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 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2.181100 5.926708 1.109897 7.535259 7.928916 8.432194 9.107452 9.547441 9.858678 4.060907 2.660219 3.848452 3.848907 2.660716 5.033535 5.014578 7.068673 2.504840 3.093658 3.093698 2.504504 1.780402 0.000000 5.241409 4.233327 5.506447 5.708615 6.217133 2.905573 2.760811 7.224276 7.632167 4.191387 7.785933 2.182779 1.097425 3.441360 2.175353 3.917714 3.441164 6.237528 5.200994 5.566510 6.426885 5.772410 2.544241 3.247574 3.136927 7.588873 7.831085 8.224744 8.242452 8.880886 7.502206 0.000000 2.548350 3.978057 5.171498 5.795543 6.390036 4.104867 2.744226 7.164421 7.652988 2.733928 8.088827 2.175194 3.435803 1.095663 3.922198 2.183418 3.448019 5.080379 6.121167 5.250058 6.315411 6.705214 4.431624 4.998200 3.219940 7.764609 7.141985 7.652394 8.523813 9.051678 8.406043 4.344325 0.000000 6.780738 6.313675 7.562313 7.533480 8.502866 5.205511 4.728020 9.029711 9.852126 6.002422 9.836338 3.450585 2.177022 3.922667 1.096113 3.438910 2.180473 8.158219 7.078143 7.099003 8.765400 8.134695 4.680543 5.718206 5.137837 9.218041 9.561480 10.373809 10.559153 10.894436 9.579651 2.500127 5.018293 0.000000 5.004950 6.152550 7.330457 7.608589 8.638693 5.964572 4.722068 8.991633 9.877695 5.098230 10.087708 3.446557 3.916256 2.174688 3.438300 1.095955 2.179451 7.319998 7.788159 6.862389 8.691969 8.829552 5.928423 6.871242 5.191440 9.373099 9.015478 9.935552 10.789660 11.044364 10.312634 5.013663 2.510132 4.346918 0.000000 6.701237 7.070728 8.312501 8.342746 9.514386 6.388154 5.459548 9.803037 10.816595 6.354650 10.844089 3.941553 3.443621 3.446972 2.181601 2.182631 1.095859 8.608159 8.191052 7.656414 9.705457 9.419458 6.031235 7.154873 5.921986 10.016722 10.081531 11.109978 11.663407 11.854927 10.819900 4.345991 4.354673 2.514146 2.514529 0.000000 1.1716599 0.2007603 0.1941005 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8779 LenP2D= 28660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.657700120158 -711.663971299095 -0.006271178936 -711.885389530368 -0.221418231274 -711.749832464913 0.135557065455 -711.984202582226 -0.234370117312 -712.003105549470 -0.018902967244 -712.003475758941 -0.000370209471 -712.003522428558 -0.000046669617 -712.003533369566 -0.000010941008 -712.003531531056 0.000001838511 -712.003531328597 0.000000202459 -712.003531849463 -0.000000520866 -712.003531905687 -0.000000056224 -712.003531954075 -0.000000048388 -712.003531955332 -0.000000001257 -712.003531955435 -0.000000000103 -712.003531955450 -0.000000000015 -712.003531955 17 7.089345505916e+02 -3.985945188378e+03 1.399982923363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.02836120e-01 4.43757047e-02 1.43570111e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001758517 0.012235086 -0.080438530 0.000478409 0.004254355 0.003053287 -0.006250737 -0.005129259 -0.004814088 -0.002924831 0.003983302 -0.005115870 0.000948337 -0.004477463 -0.005603416 0.008065104 -0.003894651 -0.002736867 -0.001693310 -0.008002639 -0.003037921 0.002107599 0.008575197 0.001982818 0.006982190 -0.004881447 0.002922913 0.007426724 -0.015124734 0.076457402 0.006950510 0.002834386 0.001128260 0.002073591 -0.003138450 -0.000207689 -0.000039040 -0.000559128 0.003288976 0.003052328 -0.000225822 -0.010090648 -0.004222328 0.000506581 0.010225327 -0.004741216 0.005272938 -0.007369099 -0.008672861 0.006030377 0.000317358 -0.002607807 -0.000449175 0.009428947 0.000625793 -0.002358120 0.002558303 -0.000554017 -0.000839318 -0.001410001 -0.001015542 0.000098999 -0.001401831 -0.001094775 0.002476699 0.002344071 -0.001594880 0.002267764 -0.000094889 0.000688577 -0.002370215 0.001702105 0.003071546 0.001467508 0.001210553 0.000023847 0.000935432 0.000347038 0.000025025 -0.001434566 -0.001392142 -0.000858011 0.000868615 -0.001467076 0.000741869 -0.000653156 0.000531499 0.001076778 0.000368920 -0.000160401 -0.001638921 -0.000546141 0.001522913 0.002883790 -0.003167765 0.004852805 0.001151314 -0.000694815 -0.000345225 -0.002375032 0.000521308 0.004517056 -0.001821643 0.002248834 -0.003440300 -0.004509863 0.003000560 0.000734360 0.080438530 0.011436455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.011672275921 -712.011712012064 -0.000039736143 -712.011711627882 0.000000384183 -712.011712137991 -0.000000510109 -712.011712191945 -0.000000053954 -712.011712195233 -0.000000003288 -712.011712195615 -0.000000000382 -712.011712195621 -0.000000000006 -712.011712195624 -0.000000000003 -712.011712196 9 7.083020446364e+02 -3.955079669853e+03 1.384919119818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.734772 -14.025818 -9.991800 -9.943945 -9.940246 -9.923166 -9.917510 -9.905724 -9.905200 -9.903509 -9.902799 -9.898399 -9.897845 -9.897385 -9.896497 -9.895957 -9.894471 -0.945246 -0.877488 -0.777536 -0.762555 -0.715589 -0.681027 -0.673883 -0.671231 -0.633211 -0.601454 -0.568025 -0.553085 -0.542261 -0.524616 -0.503377 -0.479108 -0.462045 -0.443809 -0.431770 -0.416969 -0.408449 -0.398217 -0.395010 -0.392468 -0.381833 -0.369454 -0.362106 -0.358703 -0.346940 -0.344697 -0.337416 -0.325999 -0.320465 -0.311255 -0.304237 -0.303347 -0.299144 -0.294892 -0.282707 -0.275454 -0.269975 -0.223571 -0.220936 -0.203085 -0.200822 -0.037641 -0.034822 -0.012522 0.060758 0.065379 0.084285 0.088957 0.095398 0.096347 0.098454 0.109166 0.111584 0.112992 0.128814 0.131353 0.135236 0.140334 0.146621 0.158031 0.166077 0.168881 0.171172 0.177060 0.178001 0.183831 0.188199 0.194176 0.202818 0.205955 0.206575 0.217938 0.220012 0.224255 0.225795 0.232481 0.242397 0.246836 0.259678 0.273755 0.284661 0.289245 0.291656 0.295403 0.296117 0.302389 0.311542 0.323740 0.333682 0.337824 0.345498 0.353259 0.359701 0.363575 0.365998 0.368904 0.375878 0.385202 0.392212 0.405877 0.405999 0.411178 0.421443 0.424993 0.430999 0.434535 0.438294 0.450477 0.454454 0.469054 0.471649 0.482041 0.486248 0.508167 0.518129 0.524886 0.556436 0.575615 0.596706 0.616410 0.623590 0.631205 0.635397 0.645500 0.670826 0.689213 0.697179 0.717354 0.729086 0.745665 0.768676 0.791444 0.809978 0.859663 0.864477 0.898735 0.908420 0.912020 0.933787 0.946105 0.957824 0.968817 0.974085 1.007817 1.018395 1.020620 1.035790 1.053416 1.065637 1.077058 1.101062 1.108795 1.124492 1.127173 1.151103 1.158749 1.183148 1.188991 1.195008 1.208963 1.219474 1.271203 1.337000 1.352977 1.385273 1.429418 1.439219 1.484937 1.543194 1.691599 22.307139 22.457420 22.482169 22.535316 22.560130 22.566078 22.592492 22.593986 22.635472 22.660940 22.666712 22.677673 22.682982 22.692487 22.779472 31.517610 41.558464 29.117512 22.044887 15.956725 15.958215 15.959397 15.955501 15.955509 15.955785 15.955128 15.956147 15.955955 15.957539 15.954601 15.957515 15.958364 15.958336 15.958496 2.434202 2.043064 1.471193 1.366512 1.492879 1.557608 1.400984 1.604057 1.611702 1.570104 1.518131 1.362002 1.450637 1.482232 1.171911 1.268614 0.998178 1.281667 1.140429 1.177691 1.532377 1.258195 1.021451 1.249734 1.477068 1.192080 1.367437 1.238480 1.317367 1.296227 1.148144 1.700364 1.466723 1.226547 1.144131 1.272418 1.438022 1.438897 1.179959 1.290508 1.365248 1.145385 1.326554 2.013645 2.124649 1.398056 1.395445 2.180137 1.598455 1.256374 1.191557 1.297033 1.028203 1.098964 1.285548 1.131151 1.202093 1.347311 1.328626 1.030446 1.179722 1.317090 1.296837 1.411090 1.418716 1.426047 1.388076 1.481120 1.490245 1.439930 1.450145 1.415105 1.236715 1.175386 1.234731 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57.389115 57.394465 57.386764 57.380714 80.073145 105.844579 7.083020446364D+02 PT2676.600S 2017-12-16T00:56:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.189739 -0.173134 -0.024613 -0.423597 -0.432974 -0.391062 -0.381175 -0.394607 -0.393422 0.091371 -0.398307 0.436247 -0.408426 -0.409581 -0.234276 -0.231522 -0.247209 0.234095 0.195167 0.223752 0.217651 0.198124 0.232392 0.224236 0.266361 0.203126 0.201933 0.201135 0.202099 0.204071 0.193736 0.236457 0.280452 0.228180 0.231286 0.231774 0.00000 -9.92317 -9.91751 -9.90572 -9.90520 -9.90351 -9.90280 -9.89840 -9.89785 -9.89738 -9.89650 -9.89596 -9.89447 -0.94525 -0.87749 -0.77754 -0.76256 -0.71559 -0.68103 -0.67388 -0.67123 -0.63321 -0.60145 -0.56803 -0.55308 -0.54226 -0.52462 -0.50338 -0.47911 -0.46205 -0.44381 -0.43177 -0.41697 -0.40845 -0.39822 -0.39501 -0.39247 -0.38183 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85919 0.97442 0.84972 1.26342 1.07428 1.04345 0.43649 0.38817 0.21564 1.15932 0.83089 0.82979 0.71863 0.97574 1.14200 0.93298 0.10681 0.40227 0.06609 1.17436 0.81414 0.73186 0.56803 0.77056 0.87746 0.94474 -0.03135 0.01515 0.16071 1.17430 0.81421 0.72368 0.63166 0.88325 0.87130 0.90306 0.11282 0.12711 0.17808 1.17430 0.81421 0.72365 0.63144 0.85925 0.88842 0.90899 0.06780 0.16652 0.18770 1.17436 0.81422 0.73704 0.64076 0.81090 0.94412 0.86135 0.10221 0.21791 0.08858 1.17431 0.81394 0.72490 0.67306 0.88091 0.92577 0.82636 0.04775 0.20132 0.09941 1.17430 0.81425 0.72261 0.62740 0.84958 0.89316 0.91124 0.05773 0.14538 0.19132 1.17430 0.81426 0.72293 0.62616 0.86733 0.87986 0.90658 0.10718 0.10318 0.18382 1.17460 0.81404 0.78987 0.27358 0.85042 0.74885 0.86793 0.13716 0.16636 0.06507 1.17430 0.81429 0.72324 0.62507 0.90042 0.85758 0.89476 0.15382 0.06871 0.17996 1.17440 0.81397 0.75623 0.40734 0.85939 0.79970 0.92222 -0.04671 0.10187 -0.21219 1.17439 0.81405 0.75024 0.55161 0.88063 0.81028 0.92152 0.12112 0.21592 0.16657 1.17439 0.81403 0.75205 0.57223 0.88028 0.79279 0.93943 0.09447 0.17954 0.19711 1.17442 0.81414 0.75528 0.52070 0.87593 0.79650 0.93023 0.07647 0.18160 0.10289 1.17442 0.81413 0.75554 0.52440 0.87664 0.79704 0.92811 0.07312 0.20401 0.07839 1.17442 0.81417 0.75511 0.53225 0.89128 0.80386 0.90749 0.17360 0.21682 -0.02606 0.51180 0.25018 0.51342 0.29767 0.51368 0.26599 0.51385 0.27004 0.51332 0.29806 0.51393 0.25093 0.51548 0.26092 0.50940 0.22451 0.51453 0.28305 0.51296 0.28844 0.51297 0.28851 0.51457 0.28369 0.51488 0.28141 0.51324 0.29700 0.51716 0.25491 0.51123 0.21092 0.51636 0.25933 0.51599 0.25661 0.51604 0.25620 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.237297 -0.164530 -0.025664 -0.419477 -0.422274 -0.391450 -0.367724 -0.386968 -0.385598 0.112108 -0.392163 0.423788 -0.406330 -0.396314 -0.228163 -0.225803 -0.242927 0.238011 0.188902 0.220331 0.216105 0.188622 0.235141 0.223599 0.266087 0.202424 0.198600 0.198514 0.201744 0.203711 0.189759 0.227935 0.277846 0.224301 0.227399 0.227757 0.00000 6.24035353e-01 2.40501809e-02 1.53415280e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5861 0.0611 3.8994 4.2101 -91.3728 -100.7746 -106.3750 -2.5773 -0.3557 -3.3536 8.1346 -1.2671 -6.8675 -2.5773 -0.3557 -3.3536 -38.4003 -30.3871 35.0685 -8.2823 22.1550 -1.4975 -25.3908 0.3060 1.2107 2.2660 -6283.6751 -659.3210 -786.7791 -129.6585 -133.5070 60.3604 -37.9371 -115.1415 -63.1538 -1191.9394 -1143.0501 -237.2188 -24.4801 -26.8082 -0.5947 0 -712.0117122 4.861E-9 2.192E-5 6.0478956,-0.9420532,-5.1058424,-1.9161533,-0.2644608,-2.4933419 C01 [X(C15H19N1O1)] 0.6240354 0.0240502 1.5341528 @ 0.000017113 -0.000005861 -0.000029746 -0.000032826 -0.000058549 -0.000074195 0.000000286 0.000005925 -0.000004729 -0.000004720 -0.000009872 0.000020223 -0.000013354 0.000012896 0.000008386 0.000038335 -0.000002371 0.000073204 -0.000017929 0.000012948 -0.000104114 0.000008015 -0.000003921 0.000004028 -0.000007425 0.000017017 -0.000002540 0.000007367 0.000033478 0.000121370 -0.000004861 0.000003846 0.000005647 0.000002950 0.000002745 -0.000018690 -0.000005033 -0.000019700 0.000009287 0.000010579 0.000007485 0.000001204 0.000005014 -0.000014509 -0.000008972 -0.000009272 -0.000000032 0.000018449 0.000011279 -0.000011791 -0.000014983 -0.000002331 0.000011601 -0.000005938 0.000003132 0.000004969 -0.000004822 -0.000002728 0.000003652 0.000008981 0.000005607 0.000002066 0.000001977 -0.000002878 -0.000005054 -0.000013571 -0.000012409 -0.000002037 -0.000008673 -0.000003321 0.000008517 -0.000005238 0.000002240 -0.000005223 0.000012169 -0.000002636 0.000006160 0.000006306 -0.000000342 0.000009576 0.000017221 0.000004977 0.000008495 0.000005803 0.000003563 0.000008632 -0.000002561 -0.000001053 0.000002504 0.000011535 0.000000568 0.000006067 -0.000000483 -0.000002176 -0.000004741 -0.000018239 0.000000279 0.000000110 0.000003939 -0.000002385 -0.000009718 -0.000013026 0.000001658 -0.000003611 0.000003626 0.000004716 -0.000011695 -0.000002836 210.1665999999999 AuxInfo=1/0/N:17,11,15,16,8,9,13,14,4,5,6,12,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s6;s4;s5;s1s2s7;s8s9;s7;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000236580 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,11,15,16,8,9,13,14,4,5,6,12,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s6;s4;s5;s1s2s7;s8s9;s7;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24811.inp" -scrdir="/scratch/" chk=000236580-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 000236580 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 16 14 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 15.9949146 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 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 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 (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| 0.000555 0.000105 0.082113 0.028756 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.238050e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.8467533733 208 484 208 62 62 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 36 36 36 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 0 210.1665999999999 AuxInfo=1/0/N:17,11,15,16,8,9,13,14,4,5,6,12,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s6;s4;s5;s1s2s7;s8s9;s7;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421860 0.000000 3.224152 1.468031 0.000000 4.269172 2.497302 1.551267 0.000000 4.321769 2.500084 1.551051 2.556070 0.000000 3.389751 1.495555 2.712875 3.325857 3.348569 0.000000 2.622249 2.126841 3.594815 4.404818 4.419758 1.578986 0.000000 5.406594 3.859813 2.554393 1.547751 2.986884 4.788309 5.885956 0.000000 5.448483 3.861838 2.554338 2.986499 1.548213 4.804321 5.897447 2.552386 0.000000 1.253177 1.395551 2.616841 3.642537 3.675241 2.138519 1.568771 4.975038 4.999305 0.000000 6.124298 4.361354 2.990565 2.556826 2.557284 5.180740 6.426942 1.547478 1.547366 5.606120 0.000000 3.381670 3.332097 4.735135 5.212141 5.759240 2.666608 1.518316 6.743795 7.174765 2.642901 7.502057 0.000000 4.754122 4.235864 5.575787 5.810965 6.493484 3.170806 2.552416 7.354447 7.904338 3.882852 8.077470 1.418906 0.000000 3.293409 4.102749 5.401068 5.868537 6.595076 3.852314 2.548821 7.330716 7.923838 3.073700 8.252019 1.418993 2.444916 0.000000 5.751372 5.509651 6.803938 6.888306 7.822800 4.538982 3.852921 8.408565 9.188975 5.052030 9.257072 2.460421 1.413088 2.826563 0.000000 4.616436 5.406335 6.660104 6.935336 7.906116 5.036735 3.848402 8.386437 9.204662 4.458636 9.408509 2.456993 2.820314 1.413280 2.443735 0.000000 5.699477 6.005433 7.280437 7.395189 8.453464 5.321811 4.363716 8.883261 9.780945 5.289533 9.870845 2.845694 2.449954 2.453583 1.414292 1.414155 0.000000 2.840018 2.059158 1.109474 2.175295 2.174972 3.520281 4.026464 2.806349 2.806202 2.694471 3.371186 5.117235 6.144585 5.521153 7.308009 6.791023 7.593669 0.000000 4.882137 2.755253 2.182841 1.110021 2.826172 3.065542 4.397058 2.181453 3.391686 4.020566 2.831802 5.140208 5.482120 6.001917 6.565052 7.003177 7.257441 3.090092 0.000000 4.032716 2.723128 2.184366 1.106243 3.511096 3.536713 4.337465 2.197975 3.989896 3.543305 3.520443 4.865895 5.491405 5.322883 6.415027 6.269634 6.766929 2.496763 1.784684 0.000000 4.127404 2.728264 2.184557 3.511436 1.106382 3.573867 4.364117 3.990255 2.198226 3.600999 3.520749 5.821406 6.666388 6.613162 8.033166 7.988012 8.620427 2.496486 3.830042 4.344585 0.000000 4.929865 2.757963 2.182807 2.826263 1.110133 3.091052 4.412599 3.392128 2.181818 4.051323 2.832266 5.712137 6.223909 6.736954 7.570621 7.996387 8.367352 3.089985 2.642821 3.829685 1.785131 0.000000 4.084513 2.186660 3.134689 3.213798 3.898719 1.104196 2.265996 4.706586 5.197920 2.888307 5.252840 2.783207 2.902452 3.986574 4.141698 4.959797 5.029764 4.017231 2.706901 3.281395 4.365143 3.516295 0.000000 4.151440 2.191362 3.138275 3.862914 3.244890 1.104282 2.285325 5.172676 4.729908 2.935619 5.245119 3.463073 3.774407 4.735424 5.173511 5.909546 6.097127 4.033487 3.459804 4.318472 3.345071 2.725533 1.812903 0.000000 3.070142 2.820282 4.230865 5.246456 4.763527 2.236056 1.106800 6.663181 6.290874 2.213888 7.017597 2.169816 3.044742 3.096569 4.315843 4.350853 4.848596 4.626778 5.221952 5.310825 4.471794 4.719239 3.084847 2.466425 0.000000 6.242582 4.674563 3.513485 2.187041 3.991484 5.431351 6.574299 1.106871 3.515032 5.779222 2.193832 7.266158 7.735529 7.842399 8.680293 8.774197 9.165451 3.815140 2.502640 2.536408 5.038009 4.217894 5.139883 5.852639 7.428641 0.000000 5.238739 4.169039 2.829718 2.180543 3.399703 5.331119 6.208240 1.109596 2.832471 5.067831 2.180950 7.058832 7.830139 7.459510 8.851922 8.524608 9.171696 2.627079 3.093832 2.507317 4.224681 4.075110 5.366686 5.806052 6.976581 1.778485 0.000000 5.284028 4.171211 2.829938 3.399740 2.180870 5.346282 6.219776 2.832851 1.109544 5.092887 2.181045 7.488930 8.370319 8.067285 9.626972 9.363752 10.079318 2.627242 4.075008 4.224891 2.507185 3.094093 5.820407 5.398157 6.606526 3.843091 2.661361 0.000000 6.304462 4.677222 3.513301 3.990959 2.187209 5.455133 6.591616 3.515050 1.106940 5.814751 2.193693 7.939862 8.612105 8.772579 9.940051 10.078387 10.612506 3.814997 4.217167 5.037520 2.536462 2.502529 5.893100 5.172848 6.851363 4.360732 3.842896 1.778544 0.000000 7.014249 5.409418 3.992615 3.516697 3.516919 6.282887 7.499440 2.191174 2.190689 6.601716 1.106933 8.567483 9.160445 9.262857 10.317448 10.407322 10.897717 4.190827 3.841642 4.363156 4.363040 3.841879 6.344525 6.339391 8.083582 2.537140 2.501166 2.500841 2.536587 0.000000 6.630396 4.577070 3.407118 2.836946 2.837404 5.087061 6.496096 2.181174 2.181100 5.926708 1.109897 7.535260 7.928917 8.432194 9.107452 9.547442 9.858678 4.060907 2.660219 3.848453 3.848907 2.660716 5.033535 5.014578 7.068673 2.504841 3.093658 3.093699 2.504504 1.780402 0.000000 5.241410 4.233326 5.506447 5.708615 6.217132 2.905573 2.760811 7.224276 7.632167 4.191387 7.785933 2.182779 1.097425 3.441360 2.175353 3.917714 3.441164 6.237528 5.200993 5.566509 6.426885 5.772410 2.544241 3.247573 3.136927 7.588873 7.831085 8.224744 8.242452 8.880886 7.502206 0.000000 2.548351 3.978057 5.171498 5.795544 6.390036 4.104868 2.744226 7.164422 7.652988 2.733929 8.088828 2.175194 3.435803 1.095663 3.922198 2.183418 3.448019 5.080379 6.121167 5.250058 6.315412 6.705215 4.431624 4.998201 3.219940 7.764609 7.141985 7.652395 8.523813 9.051678 8.406043 4.344325 0.000000 6.780738 6.313674 7.562313 7.533480 8.502865 5.205511 4.728020 9.029711 9.852125 6.002422 9.836338 3.450584 2.177022 3.922666 1.096113 3.438910 2.180473 8.158218 7.078143 7.099002 8.765400 8.134695 4.680543 5.718206 5.137836 9.218041 9.561480 10.373809 10.559153 10.894436 9.579650 2.500127 5.018293 0.000000 5.004951 6.152550 7.330457 7.608589 8.638693 5.964572 4.722068 8.991633 9.877695 5.098231 10.087709 3.446557 3.916256 2.174688 3.438299 1.095954 2.179451 7.319998 7.788159 6.862389 8.691970 8.829552 5.928423 6.871242 5.191441 9.373100 9.015479 9.935553 10.789660 11.044364 10.312635 5.013663 2.510132 4.346917 0.000000 6.701237 7.070728 8.312501 8.342747 9.514386 6.388154 5.459548 9.803037 10.816594 6.354650 10.844089 3.941553 3.443621 3.446972 2.181601 2.182630 1.095859 8.608159 8.191052 7.656414 9.705458 9.419459 6.031235 7.154873 5.921986 10.016722 10.081530 11.109979 11.663407 11.854927 10.819901 4.345991 4.354672 2.514146 2.514529 0.000000 C15H19NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,11,15,16,8,9,13,14,4,5,6,12,3,7,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,15.3,17.1/rA:36O1NCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s6;s4;s5;s1s2s7;s8s9;s7;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1716597 0.2007603 0.1941005 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= 9870 NPrTT= 49869 LenC2= 8779 LenP2D= 28660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.674262769231 -711.622893515121 0.051369254109 -711.867162819707 -0.244269304585 -711.776286315724 0.090876503983 -711.974101232655 -0.197814916931 -712.010792495820 -0.036691263165 -712.011035193174 -0.000242697354 -712.011265601505 -0.000230408330 -712.011293528550 -0.000027927045 -712.011295754816 -0.000002226265 -712.011678245460 -0.000382490644 -712.011678900722 -0.000000655263 -712.011678686365 0.000000214357 -712.011679081845 -0.000000395481 -712.011679120000 -0.000000038154 -712.011679121364 -0.000000001364 -712.011679121704 -0.000000000341 -712.011679121705 0.000000000000 -712.011679121697 0.000000000007 -712.011679122 19 7.083021289276e+02 -3.955079623066e+03 1.384919061643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812862. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 2.41D+02 6.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 7.73D+01 2.80D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 2.77D-01 4.85D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.20D-04 7.59D-04. 61 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 1.61D-08 1.09D-05. 4 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 1.31D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 5.70D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 499 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.913 7.343 147.463 -16.086 15.635 132.254 299.993 13.767 299.317 -42.460 63.347 243.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2372.400S 2017-12-16T01:06:27.000+01:00 -18.73477 -14.02580 -9.99180 -9.94395 -9.94024 -9.92317 -9.91752 -9.90573 -9.90520 -9.90351 -9.90280 -9.89839 -9.89785 -9.89738 -9.89650 -9.89595 -9.89447 -0.94525 -0.87749 -0.77754 -0.76256 -0.71559 -0.68103 -0.67388 -0.67124 -0.63321 -0.60146 -0.56803 -0.55308 -0.54226 -0.52462 -0.50337 -0.47911 -0.46204 -0.44381 -0.43177 -0.41697 -0.40845 -0.39822 -0.39500 -0.39246 -0.38183 -0.36946 -0.36211 -0.35870 -0.34694 -0.34470 -0.33741 -0.32600 -0.32047 -0.31126 -0.30423 -0.30335 -0.29915 -0.29489 -0.28271 -0.27545 -0.26997 -0.22358 -0.22094 -0.20308 -0.20082 -0.03765 -0.03483 -0.01253 0.06076 0.06538 0.08429 0.08896 0.09541 0.09635 0.09845 0.10917 0.11160 0.11299 0.12881 0.13135 0.13523 0.14033 0.14662 0.15803 0.16608 0.16888 0.17117 0.17707 0.17801 0.18383 0.18820 0.19418 0.20282 0.20596 0.20659 0.21791 0.22000 0.22426 0.22579 0.23247 0.24241 0.24682 0.25967 0.27376 0.28464 0.28925 0.29165 0.29542 0.29612 0.30241 0.31153 0.32375 0.33367 0.33779 0.34550 0.35325 0.35971 0.36357 0.36600 0.36888 0.37581 0.38523 0.39220 0.40588 0.40597 0.41118 0.42144 0.42501 0.43102 0.43453 0.43829 0.45049 0.45447 0.46906 0.47165 0.48204 0.48626 0.50816 0.51814 0.52489 0.55639 0.57560 0.59670 0.61638 0.62358 0.63121 0.63543 0.64550 0.67073 0.68923 0.69719 0.71737 0.72907 0.74566 0.76866 0.79147 0.80999 0.85963 0.86443 0.89872 0.90842 0.91202 0.93377 0.94609 0.95782 0.96881 0.97408 1.00780 1.01837 1.02062 1.03577 1.05341 1.06558 1.07706 1.10105 1.10879 1.12449 1.12716 1.15111 1.15875 1.18314 1.18899 1.19502 1.20897 1.21949 1.27120 1.33698 1.35298 1.38531 1.42943 1.43923 1.48492 1.54322 1.69159 22.30714 22.45743 22.48217 22.53531 22.56013 22.56608 22.59250 22.59400 22.63547 22.66095 22.66672 22.67768 22.68298 22.69248 22.77947 31.51762 41.55846 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.237216 -0.164716 -0.025426 -0.419728 -0.422032 -0.391314 -0.367791 -0.386650 -0.385771 0.112093 -0.392238 0.423757 -0.406275 -0.396423 -0.228165 -0.225723 -0.242982 0.237963 0.188939 0.220336 0.216030 0.188546 0.235124 0.223600 0.266080 0.202364 0.198519 0.198543 0.201763 0.203714 0.189780 0.227935 0.277887 0.224304 0.227372 0.227801 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 O N C C C C C C C C C C C C C C C -0.237216 -0.164716 0.212537 -0.010453 -0.017456 0.067410 -0.101711 0.014233 0.014536 0.112093 0.001255 0.423757 -0.178340 -0.118535 -0.003862 0.001649 -0.015181 0.00000 6.82164902e-01 -1.33752047e+00 -6.99327426e-01 2.08912942e+02 7.34349388e+00 1.47462677e+02 -1.60863466e+01 1.56346196e+01 1.32253792e+02 -33.5480 -6.2356 -0.9051 -0.0009 -0.0008 -0.0006 9.7907 27.5098 33.8708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.7612 27.2751 33.2704 67.1852 100.2441 119.4288 175.2986 191.5355 215.6318 223.2432 274.2845 324.1889 356.3969 370.7245 403.3139 426.6145 435.4269 449.3417 487.7829 521.8664 591.6365 616.0200 675.1415 703.9476 714.0434 749.2103 771.0487 782.6494 794.0749 816.6830 848.2640 857.0316 884.2708 892.0480 916.2615 921.7887 946.3926 978.6378 983.7937 988.6912 997.6160 998.9817 1023.4339 1031.7107 1045.4726 1051.7351 1070.4018 1083.0592 1097.6900 1107.9688 1115.6670 1144.4432 1168.3646 1172.4233 1190.0128 1192.5158 1212.7083 1220.5734 1251.1713 1255.5664 1255.9084 1293.4984 1302.6588 1321.1391 1323.2530 1326.9404 1333.0911 1338.8603 1340.6271 1347.1255 1374.4653 1375.3215 1433.4735 1459.3991 1462.3790 1463.3584 1468.2957 1474.9984 1482.1650 1486.6438 1588.0591 1614.2757 1707.1666 2963.4125 2965.5500 2967.0892 2970.0074 2971.1082 2990.6582 3001.3754 3007.1492 3030.9889 3031.6246 3038.6581 3040.1655 3049.3799 3069.8906 3114.1164 3125.8830 3137.6138 3148.9604 3162.7431 3.0704 4.0713 4.6757 4.2278 4.3131 4.5963 3.2820 3.6002 1.7750 4.2531 4.9641 1.8461 3.8991 4.3059 2.8534 2.6014 3.2433 3.5930 1.6122 3.8445 3.7337 6.2218 4.6996 2.8954 1.9142 2.8242 2.6956 1.4474 2.5836 3.5781 1.7646 1.2536 2.0246 1.4839 1.8758 1.3669 2.8900 1.4389 2.3886 4.7471 1.5510 2.6207 2.3191 2.0186 1.7677 1.1263 1.4169 1.6053 2.8953 1.5662 1.5403 1.6034 2.0344 1.0606 1.5086 1.1422 1.5935 1.4895 1.5060 1.2904 1.2990 1.9310 1.2917 1.6003 1.4142 1.4401 1.3986 1.4622 1.7302 1.9206 1.9035 7.1364 2.2503 1.0880 1.0912 1.0887 1.0818 1.0989 1.1977 1.9805 6.1235 5.9457 11.7700 1.0644 1.0643 1.0663 1.0610 1.0623 1.0803 1.0621 1.0785 1.0973 1.0955 1.0994 1.1016 1.1026 1.1097 1.0865 1.0869 1.0922 1.0960 1.1016 0.0013 0.0018 0.0030 0.0112 0.0255 0.0386 0.0594 0.0778 0.0486 0.1249 0.2200 0.1143 0.2918 0.3487 0.2735 0.2790 0.3623 0.4274 0.2260 0.6169 0.7700 1.3911 1.2621 0.8454 0.5750 0.9340 0.9442 0.5224 0.9598 1.4061 0.7481 0.5425 0.9327 0.6957 0.9278 0.6843 1.5251 0.8119 1.3621 2.7340 0.9095 1.5409 1.4312 1.2659 1.1384 0.7340 0.9565 1.1095 2.0554 1.1328 1.1296 1.2373 1.6362 0.8589 1.2587 0.9570 1.3808 1.3074 1.3890 1.1986 1.2072 1.9036 1.2914 1.6457 1.4589 1.4940 1.4644 1.5443 1.8322 2.0535 2.1187 7.9531 2.7245 1.3653 1.3749 1.3736 1.3741 1.4086 1.5502 2.5790 9.0988 9.1287 20.2106 5.5071 5.5149 5.5309 5.5139 5.5251 5.6930 5.6373 5.7461 5.9394 5.9324 5.9811 5.9986 6.0410 6.1618 6.2082 6.2572 6.3352 6.4031 6.4921 0.4552 1.2529 0.1676 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