Gaussian 09 GINC-KIMIK2035 CBGUSER 000090403 EM64L-G09RevD.01 16-Jun-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 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,5,6,8,9,17,15,16,13,14,4,10,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:40O1NCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s3;s2;s2;s7;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1350.inp" -scrdir="/scratch/" chk=000090403.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 000090403 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 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 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 7 4 8 9 4 5 6 7 18 19 20 21 22 23 24 25 10 11 26 27 12 28 29 13 14 30 31 32 33 34 35 15 36 16 37 17 38 17 39 40 1.2309 1.4605 1.4631 1.4631 1.5492 1.5394 1.5449 1.5453 1.085 1.0987 1.0964 1.0955 1.0956 1.0954 1.0957 1.0978 1.4748 1.5194 1.095 1.0975 1.5193 1.0708 1.0916 1.3847 1.3846 1.0946 1.0955 1.0961 1.0948 1.0961 1.097 1.3948 1.074 1.3949 1.086 1.3948 1.0864 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 4 4 4 5 5 6 2 2 2 3 3 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 3 2 2 2 11 11 26 2 2 2 12 12 28 7 7 13 8 8 8 30 30 31 9 9 9 33 33 34 10 10 15 10 10 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 5 6 7 6 7 7 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 10 10 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 110.5286 110.5276 110.3775 111.3141 110.8128 107.5479 107.6096 113.0297 106.4427 114.0399 108.9886 108.1501 118.6857 102.8987 102.7685 111.0249 111.4055 111.4969 106.6524 108.1288 107.9281 114.1641 112.5669 110.9255 108.8639 105.0696 104.5613 122.5781 116.6743 120.7444 111.1831 110.5334 112.0514 105.6356 109.673 107.5032 111.1787 111.4627 114.3919 94.1468 108.0615 115.7069 119.2711 119.2496 121.4793 112.5768 111.8651 109.4363 109.1437 106.3568 107.1757 112.1959 112.0443 110.1186 108.6099 106.235 107.3585 119.2626 127.402 112.7611 119.2618 122.3118 118.4264 119.998 120.1397 119.8361 119.9938 120.025 119.9811 120.0046 120.0041 119.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 1 1 3 3 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 7 7 14 14 7 7 13 13 10 10 36 36 10 10 37 37 13 13 38 38 14 14 39 39 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 18 19 3 18 19 11 26 27 11 26 27 12 28 29 12 28 29 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 10 1 10 1 10 13 14 13 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 40 -177.6771 47.1422 -63.8827 59.8274 -75.3533 173.6218 57.4109 174.3993 -65.7178 179.9941 -63.0175 56.8654 -177.4069 -73.7765 59.8572 60.0093 163.6396 -62.7267 63.1318 -166.3118 -53.7451 -177.1509 -46.5944 65.9723 -61.1875 69.3689 -178.0644 179.4951 -61.7919 58.8546 57.8945 176.6075 -62.746 -59.3388 59.3742 -179.9793 122.5259 -2.239 -119.008 -115.5616 119.6735 2.9046 5.8793 -118.8857 124.3454 123.2805 -57.3916 0.0057 179.3337 -117.9118 61.4161 179.3723 -0.6175 0.0061 -179.9838 -75.4243 47.9108 166.5324 164.6361 -72.0289 46.5928 49.0582 172.3933 -68.9851 -75.3603 47.1235 166.5383 169.7091 -67.8071 51.6077 50.9524 173.4362 -67.149 -179.9846 -9.3424 0.005 170.6471 179.9935 -0.0704 0.0039 179.9401 -0.0044 178.1277 -171.9521 6.18 -0.0134 -179.9192 -179.9521 0.1421 -0.0051 179.565 -178.1429 1.4271 0.014 -179.556 179.9199 0.3498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10383 LenP2D= 34130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.48D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00231 0.00246 0.00345 0.00431 0.00559 0.00679 0.00752 0.00882 0.01746 0.01789 0.02129 0.02153 0.02156 0.02157 0.02173 0.02194 0.02235 0.02268 0.02800 0.04113 0.04289 0.04480 0.04504 0.05203 0.05381 0.05467 0.05522 0.05548 0.05593 0.05608 0.05637 0.05655 0.05714 0.05734 0.05823 0.05938 0.06429 0.09245 0.09682 0.10106 0.12881 0.13047 0.13391 0.14835 0.15037 0.15468 0.15854 0.15937 0.15972 0.15994 0.15997 0.16001 0.16002 0.16004 0.16041 0.16069 0.16076 0.16141 0.16264 0.16278 0.16535 0.18283 0.19996 0.20581 0.21991 0.22027 0.22812 0.22992 0.23717 0.25138 0.26873 0.27060 0.27811 0.28208 0.28953 0.30441 0.30620 0.33559 0.33843 0.33907 0.33994 0.34004 0.34083 0.34110 0.34132 0.34152 0.34205 0.34215 0.34243 0.34272 0.34327 0.34403 0.34420 0.34735 0.35195 0.35252 0.35268 0.35274 0.35312 0.35964 0.36569 0.36649 0.37306 0.40300 0.42352 0.42666 0.46059 0.46500 0.46922 0.47385 0.48631 0.56110 0.88839 RFO step: Lambda=-1.07503917D-08. 1 2 0.00077243 0.00000035 0.00000012 0.00000001 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 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 2.39824 2.77843 2.80604 2.80948 2.99811 2.92567 2.94262 2.93424 2.10781 2.09222 2.08642 2.07936 2.09088 2.08844 2.08306 2.09068 2.86990 2.91106 2.08921 2.11691 2.91150 2.08674 2.11438 2.68826 2.69139 2.08865 2.08566 2.09062 2.08945 2.08491 2.09099 2.66844 2.06527 2.66117 2.06887 2.67084 2.07057 2.67490 2.07042 2.07079 2.00745 2.00942 1.97765 1.88811 1.89450 1.94805 1.89799 1.88988 1.94394 2.01035 1.94928 1.89655 1.91149 1.83274 1.85320 1.93759 1.92368 1.91254 1.88982 1.89670 1.90290 1.93002 1.98440 1.90666 1.87788 1.87812 1.88331 2.08236 2.05232 2.14822 1.98570 1.87082 1.94499 1.89121 1.91143 1.85378 1.96723 1.89329 1.93495 1.89349 1.92027 1.85021 2.18799 2.03145 2.06334 1.95430 1.92341 1.92447 1.88175 1.87853 1.89974 1.94937 1.91304 1.92981 1.88921 1.88141 1.89978 2.10642 2.10882 2.06760 2.11403 2.05583 2.11329 2.10119 2.08803 2.09396 2.09515 2.09255 2.09548 2.08608 2.09781 2.09930 -2.37202 1.71629 -0.32223 1.56316 -0.63171 -2.67023 1.26940 -2.92341 -0.90203 -2.65147 -0.56109 1.46029 -2.51726 -0.42016 1.60462 1.40451 -2.78157 -0.75679 1.01812 -3.05086 -1.06730 3.07479 -0.99419 0.98938 -1.05936 1.15484 3.13841 -3.11042 -1.01655 1.07758 1.11832 -3.07100 -0.97686 -0.99647 1.09740 -3.09166 3.11320 0.99854 -1.10611 -1.11961 3.04892 0.94427 0.96170 -1.15296 3.02558 1.83895 -1.32876 -0.23748 2.87800 -2.32360 0.79188 -2.78484 0.32533 0.38244 -2.79057 -1.08030 1.01414 3.11178 3.12409 -1.06465 1.03299 1.10908 -3.07966 -0.98203 -1.01860 1.07507 -3.11369 -3.11559 -1.02192 1.07250 1.15079 -3.03872 -0.94430 3.10776 -0.00567 -0.00190 -3.11532 -3.12445 0.00882 -0.01193 3.12133 0.01416 -3.12743 3.12823 -0.01335 0.01352 -3.13151 -3.11947 0.01868 -0.01262 3.13220 3.12897 -0.00940 -0.00110 3.13726 -3.13925 -0.00088 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00009 -0.00002 0.00002 -0.00008 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 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-0.00001 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00016 0.00023 0.00027 -0.00003 0.00003 0.00007 -0.00007 -0.00002 -0.00002 0.00013 0.00018 0.00018 0.00032 0.00032 0.00031 0.00014 0.00014 0.00012 -0.00017 -0.00023 -0.00024 -0.00020 -0.00026 -0.00027 -0.00019 -0.00025 -0.00026 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00015 -0.00019 -0.00017 -0.00011 -0.00016 -0.00014 -0.00013 -0.00017 -0.00015 0.00026 0.00037 0.00022 0.00033 0.00027 0.00037 -0.00044 -0.00035 -0.00055 -0.00046 -0.00047 -0.00045 -0.00046 -0.00053 -0.00051 -0.00051 -0.00051 -0.00049 -0.00049 0.00022 0.00019 0.00025 0.00026 0.00023 0.00028 0.00026 0.00023 0.00029 0.00006 -0.00002 -0.00003 -0.00012 -0.00005 -0.00004 0.00003 0.00005 0.00001 0.00000 0.00009 0.00008 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00005 0.00005 -0.00001 0.00006 -0.00007 0.00002 -0.00006 0.00012 -0.00006 -0.00002 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00001 0.00006 0.00005 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00006 0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00008 -0.00015 -0.00011 -0.00006 -0.00008 -0.00004 -0.00005 0.00005 0.00010 0.00008 0.00009 0.00010 0.00008 -0.00003 -0.00002 -0.00004 -0.00043 -0.00047 -0.00048 -0.00049 -0.00052 -0.00054 -0.00053 -0.00057 -0.00058 -0.00036 -0.00036 -0.00036 -0.00034 -0.00034 -0.00034 -0.00024 -0.00024 -0.00024 -0.00031 -0.00036 -0.00033 -0.00030 -0.00034 -0.00031 -0.00035 -0.00039 -0.00036 0.00072 0.00085 0.00060 0.00073 0.00070 0.00084 -0.00119 -0.00102 -0.00132 -0.00115 -0.00038 -0.00036 -0.00036 -0.00044 -0.00042 -0.00042 -0.00041 -0.00039 -0.00039 0.00009 0.00007 0.00011 0.00013 0.00011 0.00016 0.00014 0.00012 0.00017 0.00013 0.00002 -0.00005 -0.00016 -0.00008 -0.00007 0.00008 0.00010 -0.00001 -0.00003 0.00010 0.00008 -0.00005 -0.00003 -0.00007 -0.00004 0.00004 0.00000 0.00007 0.00002 -0.00001 0.00003 -0.00004 0.00001 2.39827 2.77840 2.80599 2.80945 2.99810 2.92566 2.94264 2.93428 2.10781 2.09223 2.08642 2.07935 2.09088 2.08843 2.08306 2.09068 2.86989 2.91109 2.08921 2.11692 2.91152 2.08675 2.11438 2.68827 2.69141 2.08865 2.08566 2.09062 2.08946 2.08491 2.09099 2.66844 2.06526 2.66116 2.06888 2.67083 2.07058 2.67491 2.07043 2.07080 2.00747 2.00945 1.97770 1.88816 1.89449 1.94811 1.89792 1.88990 1.94388 2.01046 1.94922 1.89653 1.91143 1.83277 1.85320 1.93758 1.92369 1.91255 1.88982 1.89671 1.90289 1.93001 1.98444 1.90662 1.87790 1.87813 1.88328 2.08232 2.05231 2.14828 1.98575 1.87084 1.94496 1.89121 1.91139 1.85377 1.96725 1.89323 1.93499 1.89351 1.92024 1.85020 2.18801 2.03145 2.06332 1.95430 1.92339 1.92447 1.88178 1.87852 1.89976 1.94936 1.91306 1.92980 1.88920 1.88140 1.89981 2.10643 2.10883 2.06759 2.11405 2.05580 2.11331 2.10119 2.08803 2.09396 2.09516 2.09255 2.09547 2.08607 2.09781 2.09929 -2.37203 1.71632 -0.32215 1.56302 -0.63182 -2.67029 1.26932 -2.92345 -0.90208 -2.65142 -0.56100 1.46037 -2.51717 -0.42006 1.60470 1.40449 -2.78159 -0.75683 1.01769 -3.05133 -1.06778 3.07431 -0.99471 0.98884 -1.05989 1.15428 3.13783 -3.11078 -1.01691 1.07722 1.11799 -3.07133 -0.97720 -0.99671 1.09716 -3.09190 3.11288 0.99818 -1.10644 -1.11990 3.04858 0.94397 0.96135 -1.15335 3.02522 1.83966 -1.32791 -0.23688 2.87873 -2.32290 0.79271 -2.78603 0.32432 0.38112 -2.79171 -1.08068 1.01378 3.11141 3.12365 -1.06507 1.03256 1.10867 -3.08005 -0.98242 -1.01852 1.07514 -3.11358 -3.11546 -1.02181 1.07266 1.15093 -3.03860 -0.94413 3.10788 -0.00565 -0.00195 -3.11549 -3.12453 0.00875 -0.01185 3.12143 0.01415 -3.12746 3.12833 -0.01327 0.01347 -3.13154 -3.11953 0.01864 -0.01257 3.13220 3.12903 -0.00938 -0.00112 3.13729 -3.13929 -0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.003503 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.923523e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 7 4 8 9 4 5 6 7 18 19 20 21 22 23 24 25 10 11 26 27 12 28 29 13 14 30 31 32 33 34 35 15 36 16 37 17 38 17 39 40 1.2691 1.4703 1.4849 1.4867 1.5865 1.5482 1.5572 1.5527 1.1154 1.1072 1.1041 1.1003 1.1064 1.1052 1.1023 1.1063 1.5187 1.5405 1.1056 1.1202 1.5407 1.1043 1.1189 1.4226 1.4242 1.1053 1.1037 1.1063 1.1057 1.1033 1.1065 1.4121 1.0929 1.4082 1.0948 1.4133 1.0957 1.4155 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 4 4 4 5 5 6 2 2 2 3 3 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 3 2 2 2 11 11 26 2 2 2 12 12 28 7 7 13 8 8 8 30 30 31 9 9 9 33 33 34 10 10 15 10 10 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 5 6 7 6 7 7 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 10 10 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 115.0187 115.1311 113.311 108.1806 108.5471 111.615 108.7467 108.2822 111.3798 115.1843 111.6854 108.6644 109.5202 105.0083 106.1806 111.016 110.2186 109.5807 108.2785 108.6728 109.0281 110.5821 113.6975 109.2435 107.5946 107.6082 107.9056 119.3107 117.5892 123.0841 113.7722 107.1901 111.4395 108.3581 109.517 106.2138 112.7138 108.4774 110.8643 108.4888 110.0231 106.0093 125.3624 116.3935 118.2207 111.9733 110.2035 110.2642 107.8162 107.6321 108.8472 111.6907 109.609 110.5698 108.244 107.797 108.8495 120.6892 120.8267 118.465 121.1253 117.7903 121.0827 120.3896 119.6356 119.9748 120.0435 119.8942 120.062 119.5233 120.1955 120.2809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 1 1 3 3 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 7 7 14 14 7 7 13 13 10 10 36 36 10 10 37 37 13 13 38 38 14 14 39 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 18 19 3 18 19 11 26 27 11 26 27 12 28 29 12 28 29 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 10 1 10 1 10 13 14 13 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 -135.9068 98.3362 -18.4626 89.5628 -36.1942 -152.993 72.7313 -167.4992 -51.6827 -151.9178 -32.1483 83.6682 -144.2284 -24.0734 91.9382 80.4727 -159.3723 -43.3607 58.3338 -174.8015 -61.1516 176.1727 -56.9626 56.6873 -60.6971 66.1676 179.8175 -178.2137 -58.244 61.7409 64.0752 -175.9551 -55.9702 -57.0936 62.8761 -177.139 178.373 57.212 -63.3754 -64.1487 174.6903 54.1029 55.1012 -66.0598 173.3528 105.3639 -76.1322 -13.6066 164.8972 -133.1327 45.3711 -159.5597 18.6403 21.9123 -159.8878 -61.8968 58.1062 178.2917 178.9972 -60.9999 59.1857 63.5454 -176.4517 -56.2661 -58.3615 61.5968 -178.4016 -178.51 -58.5517 61.45 65.9356 -174.1061 -54.1044 178.0613 -0.3247 -0.1087 -178.4948 -179.0176 0.5051 -0.6835 178.8392 0.8112 -179.1883 179.2347 -0.7648 0.7746 -179.4226 -178.7323 1.0705 -0.7229 179.4618 179.2766 -0.5387 -0.0633 179.7518 -179.8657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.701191 2.520513 4.344382 3.766180 4.651783 5.825495 3.941539 3.219108 1.540698 4.596522 4.296667 0.000000 3.693215 4.318558 3.226660 3.484366 4.717168 3.274960 2.613574 5.638803 4.042349 1.422564 6.614085 5.154329 0.000000 2.771009 5.213902 3.928561 4.770297 4.937615 4.341441 2.501563 6.694715 4.747826 1.424224 7.524546 5.205717 2.442992 0.000000 4.830846 5.598051 4.629279 4.837708 6.104856 4.522846 3.892070 6.876454 5.108299 2.463355 7.946413 6.140370 1.412076 2.817023 0.000000 4.169439 6.319117 5.141375 5.834170 6.273786 5.340411 3.817937 7.770551 5.691513 2.466777 8.721090 6.193336 2.825283 1.408229 2.443945 0.000000 5.028882 6.486887 5.431560 5.867164 6.775117 5.420675 4.368417 7.854668 5.850343 2.853159 8.912105 6.612957 2.451675 2.445956 1.413346 1.415496 0.000000 3.940541 2.148913 2.223466 1.115405 3.509069 2.759916 2.893036 3.096996 2.636964 3.195287 4.043876 4.112538 2.823882 4.589523 4.055365 5.437476 5.224922 0.000000 4.327137 2.104619 2.156991 1.107155 2.709501 2.683084 3.506267 2.499687 3.385200 4.374564 2.770160 4.606147 4.332062 5.749042 5.657048 6.803521 6.769966 1.777128 0.000000 2.689741 4.039298 2.200445 3.519849 1.104085 2.807808 2.737858 4.995022 4.952242 4.110951 4.719446 5.365485 5.053559 4.861210 6.365628 6.208950 6.862900 4.381616 3.730909 0.000000 2.586082 2.653719 2.187509 2.751959 1.100349 3.489653 2.772498 3.466923 3.640273 4.277950 3.252257 3.892447 5.142756 5.163731 6.521336 6.537200 7.125424 3.797699 3.055622 1.786570 0.000000 3.800818 3.365313 2.183874 2.774590 1.106446 2.719251 3.481356 3.893813 4.670650 4.824722 3.340199 5.336992 5.384536 5.913803 6.779174 7.203032 7.581518 3.766574 2.479481 1.795956 1.796903 0.000000 3.632079 4.756664 2.203658 3.528185 2.804721 1.105157 2.785329 5.856066 5.502967 3.288299 5.958484 6.449183 3.668629 4.218399 4.786276 5.211420 5.457094 3.778597 3.711184 2.636526 3.825583 3.110572 0.000000 4.125164 4.225285 2.240442 2.812673 3.514803 1.102310 2.917286 5.271639 4.831234 2.949625 5.712099 6.085567 2.625987 4.195724 3.729308 4.956600 4.770746 2.560682 3.033035 3.849541 4.379225 3.730186 1.781278 0.000000 4.463452 4.154099 2.187311 2.798735 2.701471 1.106338 3.517269 4.890867 5.223808 4.208464 4.841304 6.359753 4.237081 5.442299 5.463246 6.437224 6.451350 3.125887 2.465866 3.086110 3.707542 2.425547 1.784682 1.785765 0.000000 5.292196 2.097027 4.615333 3.399977 4.688655 5.881210 5.137322 1.105565 2.509502 6.036229 2.160577 2.791321 6.229507 7.092849 7.391188 8.138661 8.275401 3.912945 3.575690 5.712454 4.039640 4.785869 6.766641 6.206172 5.933967 0.000000 5.664705 2.162361 4.242911 2.733256 4.618867 5.131481 5.115746 1.120221 2.966666 5.856090 2.186542 3.971807 5.709691 7.125344 6.857673 8.079364 7.966970 3.004064 2.544516 5.720273 4.368209 4.476809 6.159726 5.290252 5.003961 1.780110 0.000000 3.023087 2.114313 3.081338 2.525878 4.068421 4.281505 2.588166 3.392200 1.104256 2.799583 4.633096 2.161521 3.048665 3.713703 4.071765 4.600085 4.753954 2.413994 3.586225 4.782356 3.812285 4.788425 4.968943 4.257285 4.975503 3.585327 3.774497 0.000000 4.612521 2.155717 4.224586 3.042581 5.034005 5.377752 4.202255 2.644687 1.118882 4.487977 4.156791 2.192292 4.408594 5.453379 5.306028 6.211336 6.150800 2.879332 3.779101 5.951426 4.641083 5.480947 6.255066 5.316586 5.803674 2.527997 2.747600 1.775607 0.000000 5.387160 2.846168 3.725819 2.944487 3.283461 4.474902 5.011355 2.206535 4.290045 6.202196 1.105265 5.001926 6.414468 7.455217 7.772609 8.651777 8.796198 3.833527 2.225153 4.285082 3.161596 2.657155 5.294617 5.102181 4.003080 3.098798 2.573333 4.927313 4.685941 0.000000 5.012210 2.789892 4.169948 3.578332 3.434115 5.345206 5.047066 2.183002 3.962457 6.374248 1.103686 4.102317 6.874847 7.425490 8.235266 8.702239 9.065771 4.573922 3.372415 4.330102 2.745637 3.215994 6.023227 6.061995 5.152671 2.504431 3.105126 4.764175 4.523843 1.784994 0.000000 6.459321 3.479162 5.186445 4.156302 4.764843 6.125826 6.243826 2.185741 4.613631 7.391966 1.106308 5.020042 7.584969 8.586490 8.882972 9.754778 9.892248 4.913557 3.648542 5.762912 4.314167 4.306051 6.979255 6.661932 5.739457 2.494729 2.501024 5.526664 4.770698 1.785016 1.797478 0.000000 4.537113 2.797458 4.962864 4.225882 5.041627 6.459729 4.809440 2.969817 2.203529 5.604365 3.905512 1.105691 6.120428 6.275650 7.150005 7.292504 7.689833 4.687039 4.869685 5.823479 4.166196 5.568956 7.135418 6.794932 6.845427 2.231042 3.779026 3.096991 2.592342 4.790910 3.665430 4.443488 0.000000 2.924424 2.789316 4.039120 3.866244 4.131820 5.568397 3.472668 3.693321 2.175295 4.312925 4.483249 1.103285 5.150902 4.779793 6.197154 5.900461 6.532754 4.379614 4.730226 4.676606 3.304937 4.945109 6.031874 5.967480 6.159127 3.436028 4.594092 2.480712 3.101867 5.088582 4.063803 5.320820 1.789860 0.000000 4.264024 3.473036 5.162072 4.607538 5.616876 6.580064 4.525084 4.160716 2.189988 4.880141 5.341877 1.106502 5.371828 5.280541 6.145279 6.078024 6.476285 4.752765 5.515632 6.262603 4.904238 6.362307 7.172043 6.716149 7.207070 3.637779 4.768272 2.515895 2.499855 6.059905 5.185493 6.003722 1.787395 1.797335 0.000000 4.084205 3.849117 2.948267 2.842167 4.496137 2.885794 2.877234 5.013949 3.801300 2.193515 5.979230 5.133559 1.092894 3.444568 2.158580 3.917734 3.429802 1.989097 3.544012 5.013845 4.972465 4.974762 3.562704 2.115245 3.658870 5.707240 4.930368 3.001254 4.034718 5.712995 6.388168 6.890554 5.978607 5.266792 5.478554 0.000000 2.397073 5.435298 4.149186 5.151700 4.842295 4.732252 2.639039 6.909698 5.014777 2.163551 7.611664 5.190102 3.425641 1.094801 3.911498 2.184859 3.445505 5.188335 6.120914 4.603831 4.952861 5.894796 4.475921 4.820305 5.802218 7.243750 7.489781 4.094293 5.857514 7.589106 7.353355 8.689256 6.221981 4.560214 5.292807 4.340701 0.000000 5.803688 6.094989 5.293943 5.280680 6.822190 5.037797 4.782290 7.239703 5.626521 3.451878 8.358175 6.781511 2.173627 3.912666 1.095701 3.438385 2.178424 4.345498 5.985526 7.167443 7.275475 7.381726 5.405442 4.095269 5.850938 7.775132 7.052520 4.676244 5.630415 8.154382 8.770847 9.223636 7.734714 6.973792 6.764377 2.474824 5.007036 0.000000 4.806182 7.243220 6.075451 6.841488 7.088186 6.299345 4.674437 8.703300 6.550760 3.455909 9.635924 6.871694 3.920891 2.172888 3.438581 1.095621 2.181231 6.498312 7.825082 6.916300 7.300700 8.062442 6.060036 5.974412 7.402749 9.008961 9.068457 5.482527 7.093030 9.601177 9.540585 10.677580 7.972806 6.504392 6.661773 5.013349 2.519596 4.346547 0.000000 6.094842 7.500904 6.507928 6.890188 7.864969 6.419250 5.463926 8.835015 6.793671 3.948972 9.940306 7.533677 3.444426 3.440068 2.180888 2.183740 1.095817 6.179218 7.771826 7.938591 8.220186 8.656382 6.432480 5.698274 7.423629 9.226249 8.888322 5.709972 6.997203 9.830266 10.123148 10.898540 8.609701 7.501225 7.297431 4.330313 4.355451 2.511939 2.516888 0.000000 0.7663291 0.2834650 0.2624235 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10222 LenP2D= 33211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.917161481581 -714.061033260223 -0.143871778642 -714.214273583563 -0.153240323340 -711.263448508965 2.950825074598 -713.942777105312 -2.679328596347 -714.294020208614 -0.351243103302 -714.313281897334 -0.019261688720 -714.315034475542 -0.001752578208 -714.315377143595 -0.000342668053 -714.315381565988 -0.000004422393 -714.315334709290 0.000046856698 -714.315335198783 -0.000000489493 -714.315335209928 -0.000000011145 -714.315335600920 -0.000000390992 -714.315335609651 -0.000000008731 -714.315335610167 -0.000000000516 -714.315335610350 -0.000000000184 -714.315335610421 -0.000000000070 -714.315335610 18 7.120159833017e+02 -4.270348622552e+03 1.539552137678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19658736e-01 -6.21136040e-01 1.25418055e+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 37 38 39 40 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 1 1 1 1 -0.001209620 0.033382082 -0.051817195 0.002720884 0.000814164 -0.007703398 0.014404544 -0.005102680 0.000868433 -0.033681117 0.018242930 0.004841812 0.001843751 -0.007918686 -0.011381723 -0.002629893 0.012309622 0.012195815 -0.001081039 0.009951460 0.019305389 -0.019755470 0.005484056 0.000182912 -0.028747923 -0.019772925 -0.030152283 -0.021468916 0.017139174 0.010158953 -0.006480618 -0.005593389 0.011144357 -0.005401086 -0.025290774 -0.005170457 0.027419205 -0.010206697 0.028633292 0.017529461 -0.008636846 -0.013258874 0.004000088 -0.004269779 0.007480463 0.006999646 -0.002423821 -0.008163673 0.009988047 -0.010210491 0.005732331 0.018635243 -0.002806242 0.007598746 -0.007686503 0.001349565 0.002443773 0.004097960 0.003709264 -0.001051813 -0.002746215 -0.003520318 -0.003169875 -0.002792093 -0.000350326 0.006375281 0.005594521 -0.002349458 0.000098579 0.002010873 -0.004580826 0.006303761 -0.003866380 0.003853762 -0.002669134 0.002576590 -0.002037069 -0.007747777 0.011061944 -0.008693767 0.006707250 0.012757392 0.016367285 0.008889646 0.011689439 -0.000776691 0.005737758 0.000915587 0.003882139 0.005212128 -0.001539267 0.004587235 -0.003654227 -0.004056254 -0.005390073 0.002387410 -0.004174972 -0.007993155 -0.000752016 -0.004733390 0.003764735 -0.000039459 0.004738764 -0.000192117 -0.004055614 -0.011162484 0.005647977 -0.002278669 -0.006280794 0.004999904 -0.003709194 0.000037301 -0.001919618 0.006190465 0.005015630 -0.001483916 -0.003940475 0.005457163 -0.003965694 0.002227300 0.051817195 0.011523405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -714.372309297515 -714.372355565076 -0.000046267562 -714.372483008672 -0.000127443596 -714.372481431368 0.000001577304 -714.372483776558 -0.000002345190 -714.372483898177 -0.000000121618 -714.372483956149 -0.000000057972 -714.372483960324 -0.000000004175 -714.372483960449 -0.000000000126 -714.372483960495 -0.000000000046 -714.372483960 10 7.105622526251e+02 -4.167921324927e+03 1.489304602679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 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 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 -18.745647 -13.981447 -9.980381 -9.924183 -9.922395 -9.918593 -9.918521 -9.917907 -9.916752 -9.916382 -9.914211 -9.911857 -9.910772 -9.888262 -9.879537 -9.869930 -9.865965 -0.941148 -0.832118 -0.784828 -0.733172 -0.691662 -0.683360 -0.680707 -0.655218 -0.609769 -0.597298 -0.584481 -0.555347 -0.552238 -0.533596 -0.505795 -0.487005 -0.446247 -0.432609 -0.424618 -0.415370 -0.410546 -0.400790 -0.389261 -0.381324 -0.379238 -0.374478 -0.371604 -0.359761 -0.347387 -0.335875 -0.333999 -0.331111 -0.327227 -0.319152 -0.311794 -0.309608 -0.306288 -0.305307 -0.298691 -0.290708 -0.287498 -0.281136 -0.275817 -0.235880 -0.232910 -0.193198 -0.153974 -0.090327 -0.045807 -0.012270 0.068773 0.084820 0.085026 0.093646 0.100917 0.103507 0.107985 0.116764 0.117681 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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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13253 0.85912 0.97375 0.88055 1.29436 0.99514 1.07536 0.42499 0.35667 0.22679 1.15931 0.83101 0.82084 0.74380 0.91552 1.02312 1.09258 0.05219 0.19371 0.26656 1.17441 0.81385 0.72776 0.51478 0.85740 0.84866 0.85788 0.02471 -0.01823 -0.00653 1.17437 0.81410 0.72962 0.67494 0.90820 0.85906 0.84815 0.18357 0.07970 0.14448 1.17425 0.81423 0.72472 0.71151 0.87977 0.90682 0.91987 0.17117 0.21448 0.18745 1.17425 0.81424 0.72221 0.72791 0.91953 0.90327 0.88098 0.19492 0.20838 0.18368 1.17467 0.81363 0.78803 0.44284 0.89412 0.68226 0.86491 0.03393 0.19024 0.04819 1.17436 0.81425 0.73451 0.61526 0.80289 0.89109 0.92678 0.04643 0.14899 0.18705 1.17435 0.81420 0.73353 0.63396 0.88493 0.86148 0.87711 0.16262 0.11688 0.08027 1.17439 0.81382 0.75209 0.47924 0.89421 0.80133 0.89921 -0.08824 0.15740 -0.20259 1.17426 0.81434 0.72730 0.67980 0.88572 0.89284 0.92566 0.16327 0.16003 0.23796 1.17426 0.81433 0.72699 0.68157 0.91111 0.92973 0.86413 0.20626 0.23634 0.13082 1.17439 0.81394 0.75416 0.55314 0.92329 0.78776 0.89840 0.09364 0.20513 0.14535 1.17441 0.81399 0.75554 0.56155 0.90867 0.77526 0.91799 0.04423 0.21873 0.19783 1.17440 0.81410 0.75336 0.53437 0.90497 0.79526 0.90806 0.00722 0.22996 0.14869 1.17441 0.81413 0.75432 0.53576 0.92203 0.78427 0.90069 0.08121 0.18609 0.07784 1.17444 0.81413 0.75802 0.53795 0.92857 0.77773 0.88858 0.13974 0.20105 0.00976 0.51747 0.28324 0.51537 0.27493 0.51014 0.27417 0.50639 0.23271 0.51225 0.30603 0.50956 0.26068 0.51400 0.26349 0.51002 0.27955 0.51761 0.27288 0.51338 0.29862 0.51957 0.24752 0.51346 0.29306 0.51276 0.28366 0.50909 0.26352 0.50945 0.28467 0.51210 0.28704 0.50749 0.23887 0.50961 0.28920 0.51910 0.25632 0.51014 0.21274 0.51594 0.25476 0.51555 0.25223 0.51552 0.25185 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 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 H H H H -0.219267 -0.098646 0.205320 -0.416183 -0.704265 -0.729373 0.067175 -0.341605 -0.339335 0.319142 -0.661171 -0.675546 -0.349184 -0.368200 -0.270393 -0.230756 -0.229987 0.199290 0.209698 0.215691 0.260903 0.181721 0.229759 0.222513 0.210430 0.209506 0.187999 0.232917 0.193481 0.203572 0.227388 0.205876 0.200854 0.253641 0.201191 0.224577 0.277122 0.229296 0.232223 0.232627 0.00000 3.43157774e-01 -5.21586107e-01 1.20669145e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8722 -1.3257 3.0671 3.4533 -93.1323 -104.7627 -105.7219 -0.0559 -2.9976 0.7232 8.0733 -3.5571 -4.5162 -0.0559 -2.9976 0.7232 62.8273 9.4042 2.4668 -1.5856 -16.5783 -6.1322 17.0774 -3.6169 -1.3630 -12.0636 -3949.7217 -1224.2018 -921.9671 -176.2749 7.9890 -128.5141 -86.3271 42.8812 -95.9887 -936.5453 -824.2527 -360.6002 -63.7876 18.2543 -57.7028 0 -714.372484 9.627E-9 7.028E-6 6.0023062,-2.6446009,-3.3577054,-0.0415832,-2.2286257,0.5376688 C01 [X(C15H23N1O1)] 0.3431578 -0.5215861 1.2066915 @ -0.000005484 0.000008407 -0.000017121 0.000004994 -0.000023290 0.000017768 -0.000001673 0.000002293 0.000013913 -0.000004890 0.000007184 -0.000024954 -0.000001780 -0.000001479 0.000004646 -0.000000029 -0.000003261 -0.000009695 0.000022901 -0.000000669 0.000029637 0.000013484 0.000004364 -0.000016878 -0.000010115 0.000000034 0.000002294 -0.000013830 -0.000003290 -0.000008550 -0.000014673 0.000008803 0.000000805 0.000005952 0.000002798 -0.000015801 -0.000004088 -0.000002966 0.000001773 0.000001700 0.000002343 0.000000677 0.000003132 -0.000002017 0.000000200 0.000000403 0.000002715 -0.000001667 0.000000594 -0.000001372 0.000002991 0.000005577 -0.000001977 -0.000003635 -0.000003941 -0.000005555 0.000005274 0.000000005 0.000003008 0.000003396 0.000003868 0.000001867 0.000001256 -0.000000078 0.000002402 0.000003714 -0.000001331 -0.000003506 0.000005353 -0.000001513 0.000001049 0.000006006 -0.000002929 -0.000004431 0.000004687 -0.000001541 -0.000001206 0.000002119 0.000002694 0.000002673 0.000000033 -0.000000333 0.000005376 0.000001981 0.000003922 -0.000001246 -0.000008500 -0.000000648 -0.000005594 0.000005800 0.000003460 -0.000002418 0.000001208 0.000000609 -0.000002613 -0.000004498 -0.000001403 0.000004229 -0.000002946 -0.000003358 0.000004041 -0.000000691 -0.000002338 -0.000000864 -0.000001787 0.000000926 0.000000615 0.000000305 -0.000000132 0.000003955 0.000001987 -0.000000306 -0.000003585 -0.000001109 0.000001154 0.000003109 0.000001065 0.000001035 0.000000078 -0.000001056 210.1665999999999 AuxInfo=1/0/N:11,12,5,6,8,9,17,15,16,13,14,4,10,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:40O1NCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s3;s2;s2;s7;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000090403 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,5,6,8,9,17,15,16,13,14,4,10,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:40O1NCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s3;s2;s2;s7;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2750.inp" -scrdir="/scratch/" chk=000090403-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 000090403 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 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 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 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 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 (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| 0.000502 0.000087 0.108243 0.027298 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.362782e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1253.6819989139 216 500 216 64 64 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 40 40 40 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 0 210.1665999999999 AuxInfo=1/0/N:11,12,5,6,8,9,17,15,16,13,14,4,10,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:40O1NCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s3;s2;s2;s7;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.520846 0.000000 2.439458 2.581481 0.000000 3.445875 1.470285 1.586529 0.000000 2.701349 3.023802 1.548198 2.539048 0.000000 3.610823 3.898712 1.557165 2.552152 2.524137 0.000000 1.269095 3.118593 1.552735 2.596726 2.513190 2.568775 0.000000 4.907302 1.484890 3.786612 2.492640 3.915864 4.927834 4.565244 0.000000 3.550833 1.486715 3.399126 2.495739 4.094489 4.723168 3.272640 2.482422 0.000000 2.387935 4.052130 2.700339 3.419522 3.951474 3.135006 1.518685 5.510197 3.802365 0.000000 5.374525 2.534176 4.109853 3.176082 3.697420 5.131159 5.152937 1.540464 3.808763 6.341546 0.000000 3.701191 2.520513 4.344382 3.766181 4.651783 5.825496 3.941540 3.219107 1.540698 4.596523 4.296667 0.000000 3.693215 4.318558 3.226660 3.484366 4.717169 3.274960 2.613574 5.638803 4.042349 1.422564 6.614085 5.154330 0.000000 2.771009 5.213902 3.928560 4.770297 4.937615 4.341441 2.501563 6.694714 4.747825 1.424223 7.524546 5.205718 2.442992 0.000000 4.830845 5.598051 4.629278 4.837707 6.104855 4.522846 3.892070 6.876454 5.108299 2.463354 7.946413 6.140370 1.412075 2.817023 0.000000 4.169440 6.319117 5.141374 5.834170 6.273786 5.340412 3.817937 7.770552 5.691513 2.466777 8.721090 6.193337 2.825284 1.408230 2.443944 0.000000 5.028881 6.486887 5.431560 5.867164 6.775117 5.420676 4.368417 7.854668 5.850343 2.853159 8.912105 6.612958 2.451675 2.445956 1.413346 1.415496 0.000000 3.940540 2.148913 2.223466 1.115405 3.509069 2.759916 2.893036 3.096996 2.636964 3.195287 4.043876 4.112538 2.823881 4.589523 4.055365 5.437476 5.224922 0.000000 4.327137 2.104619 2.156991 1.107155 2.709502 2.683084 3.506268 2.499687 3.385200 4.374564 2.770160 4.606147 4.332062 5.749042 5.657048 6.803521 6.769966 1.777128 0.000000 2.689740 4.039298 2.200445 3.519849 1.104085 2.807807 2.737857 4.995022 4.952242 4.110951 4.719446 5.365485 5.053558 4.861210 6.365627 6.208950 6.862899 4.381616 3.730909 0.000000 2.586081 2.653719 2.187509 2.751959 1.100348 3.489652 2.772498 3.466923 3.640273 4.277949 3.252257 3.892448 5.142756 5.163730 6.521335 6.537200 7.125423 3.797698 3.055622 1.786570 0.000000 3.800818 3.365313 2.183875 2.774591 1.106446 2.719251 3.481356 3.893814 4.670650 4.824723 3.340200 5.336992 5.384537 5.913803 6.779174 7.203032 7.581519 3.766575 2.479482 1.795956 1.796903 0.000000 3.632078 4.756664 2.203657 3.528185 2.804722 1.105157 2.785329 5.856066 5.502967 3.288299 5.958484 6.449184 3.668629 4.218399 4.786276 5.211420 5.457094 3.778597 3.711184 2.636525 3.825583 3.110573 0.000000 4.125164 4.225286 2.240442 2.812673 3.514803 1.102310 2.917286 5.271639 4.831235 2.949625 5.712099 6.085567 2.625987 4.195724 3.729308 4.956601 4.770746 2.560682 3.033035 3.849540 4.379224 3.730186 1.781277 0.000000 4.463452 4.154099 2.187311 2.798735 2.701472 1.106337 3.517269 4.890867 5.223808 4.208464 4.841304 6.359753 4.237081 5.442299 5.463246 6.437224 6.451350 3.125887 2.465867 3.086110 3.707542 2.425547 1.784681 1.785764 0.000000 5.292196 2.097027 4.615333 3.399978 4.688654 5.881210 5.137322 1.105564 2.509502 6.036229 2.160576 2.791321 6.229507 7.092849 7.391188 8.138662 8.275402 3.912945 3.575690 5.712453 4.039640 4.785869 6.766641 6.206172 5.933967 0.000000 5.664705 2.162361 4.242910 2.733255 4.618867 5.131480 5.115746 1.120222 2.966665 5.856090 2.186541 3.971807 5.709690 7.125343 6.857673 8.079364 7.966970 3.004063 2.544516 5.720273 4.368209 4.476809 6.159726 5.290251 5.003961 1.780111 0.000000 3.023087 2.114313 3.081338 2.525878 4.068421 4.281504 2.588166 3.392200 1.104256 2.799584 4.633095 2.161522 3.048665 3.713703 4.071764 4.600085 4.753954 2.413993 3.586225 4.782356 3.812285 4.788426 4.968942 4.257285 4.975503 3.585327 3.774496 0.000000 4.612521 2.155717 4.224586 3.042582 5.034005 5.377752 4.202256 2.644687 1.118882 4.487978 4.156791 2.192292 4.408594 5.453379 5.306028 6.211336 6.150800 2.879332 3.779102 5.951426 4.641083 5.480947 6.255066 5.316587 5.803675 2.527998 2.747601 1.775607 0.000000 5.387160 2.846168 3.725820 2.944487 3.283461 4.474902 5.011355 2.206536 4.290045 6.202197 1.105264 5.001926 6.414469 7.455217 7.772609 8.651778 8.796199 3.833528 2.225154 4.285082 3.161596 2.657155 5.294617 5.102182 4.003080 3.098798 2.573333 4.927314 4.685941 0.000000 5.012209 2.789892 4.169948 3.578332 3.434114 5.345205 5.047066 2.183002 3.962457 6.374248 1.103686 4.102317 6.874847 7.425490 8.235265 8.702239 9.065771 4.573922 3.372415 4.330102 2.745637 3.215994 6.023227 6.061995 5.152671 2.504430 3.105126 4.764175 4.523844 1.784994 0.000000 6.459321 3.479162 5.186446 4.156302 4.764843 6.125826 6.243826 2.185741 4.613631 7.391966 1.106308 5.020042 7.584969 8.586490 8.882972 9.754779 9.892248 4.913558 3.648543 5.762913 4.314168 4.306051 6.979255 6.661932 5.739458 2.494729 2.501025 5.526664 4.770699 1.785017 1.797478 0.000000 4.537113 2.797459 4.962864 4.225882 5.041627 6.459729 4.809440 2.969817 2.203529 5.604366 3.905512 1.105691 6.120428 6.275650 7.150005 7.292505 7.689833 4.687039 4.869686 5.823479 4.166197 5.568957 7.135418 6.794933 6.845428 2.231042 3.779027 3.096992 2.592342 4.790910 3.665430 4.443488 0.000000 2.924423 2.789316 4.039120 3.866244 4.131820 5.568397 3.472668 3.693321 2.175295 4.312925 4.483249 1.103285 5.150902 4.779793 6.197153 5.900461 6.532753 4.379614 4.730226 4.676605 3.304936 4.945108 6.031874 5.967479 6.159127 3.436028 4.594092 2.480712 3.101866 5.088581 4.063802 5.320820 1.789860 0.000000 4.264025 3.473036 5.162072 4.607538 5.616876 6.580064 4.525085 4.160716 2.189988 4.880142 5.341877 1.106502 5.371828 5.280541 6.145279 6.078025 6.476285 4.752764 5.515632 6.262603 4.904238 6.362307 7.172043 6.716149 7.207070 3.637779 4.768271 2.515895 2.499854 6.059905 5.185493 6.003721 1.787395 1.797336 0.000000 4.084204 3.849117 2.948266 2.842167 4.496137 2.885794 2.877234 5.013950 3.801300 2.193515 5.979230 5.133560 1.092893 3.444568 2.158579 3.917734 3.429802 1.989097 3.544013 5.013844 4.972465 4.974762 3.562703 2.115245 3.658870 5.707241 4.930368 3.001254 4.034718 5.712995 6.388168 6.890554 5.978608 5.266791 5.478554 0.000000 2.397073 5.435298 4.149186 5.151700 4.842295 4.732252 2.639039 6.909698 5.014777 2.163551 7.611664 5.190103 3.425641 1.094801 3.911497 2.184859 3.445505 5.188334 6.120914 4.603831 4.952861 5.894797 4.475921 4.820305 5.802218 7.243750 7.489780 4.094293 5.857513 7.589106 7.353355 8.689256 6.221981 4.560214 5.292807 4.340700 0.000000 5.803688 6.094988 5.293942 5.280680 6.822190 5.037797 4.782290 7.239703 5.626521 3.451878 8.358174 6.781511 2.173626 3.912666 1.095701 3.438385 2.178424 4.345498 5.985526 7.167442 7.275474 7.381726 5.405442 4.095269 5.850937 7.775132 7.052520 4.676244 5.630415 8.154382 8.770847 9.223636 7.734715 6.973792 6.764377 2.474823 5.007036 0.000000 4.806182 7.243220 6.075451 6.841488 7.088187 6.299346 4.674438 8.703300 6.550760 3.455909 9.635924 6.871694 3.920892 2.172889 3.438581 1.095621 2.181231 6.498312 7.825083 6.916300 7.300700 8.062443 6.060037 5.974413 7.402749 9.008962 9.068456 5.482527 7.093030 9.601178 9.540586 10.677580 7.972806 6.504392 6.661774 5.013349 2.519596 4.346547 0.000000 6.094842 7.500904 6.507928 6.890189 7.864970 6.419250 5.463927 8.835015 6.793671 3.948972 9.940305 7.533678 3.444426 3.440068 2.180888 2.183740 1.095817 6.179218 7.771826 7.938591 8.220186 8.656382 6.432479 5.698275 7.423629 9.226249 8.888322 5.709972 6.997203 9.830266 10.123148 10.898541 8.609702 7.501225 7.297432 4.330313 4.355451 2.511939 2.516888 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:11,12,5,6,8,9,17,15,16,13,14,4,10,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1/rA:40O1NCCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s3;s2;s2;s7;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7663291 0.2834650 0.2624235 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= 11026 NPrTT= 55041 LenC2= 10222 LenP2D= 33211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 214 214 214 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.987166211568 -714.122635105681 -0.135468894114 -714.235408877118 -0.112773771437 -711.967625512091 2.267783365027 -714.072758673214 -2.105133161123 -714.356046845056 -0.283288171842 -714.369676051998 -0.013629206942 -714.371876826526 -0.002200774528 -714.372360995985 -0.000484169458 -714.372367437446 -0.000006441462 -714.372424903540 -0.000057466094 -714.372424861504 0.000000042037 -714.372425290630 -0.000000429126 -714.372425354245 -0.000000063616 -714.372425385325 -0.000000031079 -714.372425388564 -0.000000003239 -714.372425388743 -0.000000000179 -714.372425388739 0.000000000004 -714.372425388734 0.000000000005 -714.372425389 19 7.105625130405e+02 -4.167921291891e+03 1.489304354548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755440. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.84D+02 1.08D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 6.21D+01 1.92D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.23D-01 6.46D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 3.29D-05 6.41D-04. 55 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 8.00D-09 1.20D-05. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 9.43D-13 1.24D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 4.97D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 540 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.092 15.355 139.746 4.301 -1.598 159.579 359.056 34.685 215.268 16.561 -7.887 340.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3306.100S 2017-06-16T21:14:40.000+02:00 -18.74564 -13.98141 -9.98037 -9.92420 -9.92240 -9.91860 -9.91853 -9.91791 -9.91674 -9.91640 -9.91422 -9.91185 -9.91079 -9.88827 -9.87954 -9.86992 -9.86597 -0.94115 -0.83211 -0.78483 -0.73318 -0.69167 -0.68337 -0.68071 -0.65522 -0.60978 -0.59730 -0.58448 -0.55535 -0.55224 -0.53360 -0.50579 -0.48700 -0.44625 -0.43261 -0.42462 -0.41537 -0.41055 -0.40079 -0.38926 -0.38133 -0.37924 -0.37448 -0.37160 -0.35976 -0.34739 -0.33588 -0.33400 -0.33111 -0.32723 -0.31915 -0.31180 -0.30961 -0.30629 -0.30531 -0.29869 -0.29071 -0.28750 -0.28114 -0.27582 -0.23589 -0.23291 -0.19320 -0.15396 -0.09033 -0.04581 -0.01227 0.06876 0.08482 0.08503 0.09367 0.10093 0.10350 0.10799 0.11676 0.11769 0.12228 0.12482 0.12851 0.13485 0.13816 0.14676 0.15113 0.15969 0.16178 0.16620 0.17046 0.18081 0.18526 0.18644 0.18827 0.19216 0.19537 0.20102 0.21310 0.21551 0.22133 0.22290 0.22679 0.23612 0.23980 0.24862 0.25362 0.26017 0.26372 0.27403 0.28058 0.28650 0.29148 0.29669 0.30538 0.31148 0.31312 0.32747 0.33326 0.33426 0.34571 0.34820 0.36191 0.36420 0.36886 0.37926 0.38602 0.38869 0.39219 0.40210 0.40282 0.40942 0.41387 0.42640 0.43267 0.44563 0.45315 0.45889 0.46634 0.48332 0.48805 0.50109 0.51180 0.52260 0.53337 0.53941 0.55486 0.56369 0.58746 0.60767 0.61654 0.62115 0.63945 0.66269 0.68176 0.69761 0.73569 0.75592 0.77463 0.80251 0.80949 0.84559 0.87391 0.89174 0.90855 0.91110 0.91805 0.94343 0.95052 0.96066 0.97468 0.97794 0.99042 1.00041 1.01939 1.03544 1.05079 1.05862 1.07772 1.09386 1.10283 1.11777 1.12922 1.13329 1.14974 1.16875 1.17281 1.18251 1.19606 1.20971 1.22580 1.24213 1.26701 1.28453 1.30160 1.32836 1.37774 1.40727 1.42280 1.44553 1.50796 1.53807 1.76513 22.32174 22.50063 22.52719 22.54805 22.56139 22.57351 22.61090 22.63034 22.64211 22.65732 22.67285 22.68017 22.69334 22.71435 22.77353 31.55479 41.58414 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 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 H H H H -0.219371 -0.098537 0.205154 -0.416404 -0.704396 -0.729231 0.067445 -0.341575 -0.339255 0.319176 -0.661123 -0.675414 -0.349153 -0.368347 -0.270414 -0.230728 -0.229923 0.199342 0.209682 0.215697 0.260932 0.181757 0.229716 0.222482 0.210374 0.209486 0.187937 0.232883 0.193444 0.203554 0.227359 0.205874 0.200826 0.253596 0.201164 0.224555 0.277259 0.229340 0.232223 0.232612 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 -0.219371 -0.098537 0.205154 -0.007379 -0.046010 -0.066659 0.067445 0.055848 0.087072 0.319176 -0.024336 -0.019828 -0.124598 -0.091088 -0.041074 0.001495 0.002689 0.00000 -2.63429555e-01 4.06628208e-02 -1.33222479e+00 2.26092189e+02 1.53548347e+01 1.39745738e+02 4.30127697e+00 -1.59846023e+00 1.59578780e+02 -14.7842 -10.5311 -0.0005 -0.0001 0.0004 9.6294 24.7991 31.1389 46.8643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0780 31.1073 46.8489 60.5325 68.6497 100.4634 128.0426 132.2626 143.4934 164.5055 191.6612 206.8925 221.5444 241.4405 250.4355 274.3458 288.1205 316.2368 336.4147 370.9960 397.4919 405.1090 410.4816 443.6678 461.2583 500.8449 523.4291 577.7060 615.3197 678.1204 698.1283 712.4315 747.7771 791.1959 794.3335 795.8359 823.9616 857.1666 878.7432 909.7592 934.4530 942.3449 951.0059 984.2350 987.6990 990.7347 998.2079 1007.1899 1014.5383 1031.1769 1073.6527 1076.1804 1085.9384 1086.8625 1101.4945 1139.1252 1168.6986 1172.7682 1175.2686 1186.5023 1197.7031 1214.8715 1246.0923 1287.6135 1292.0343 1300.7750 1318.1777 1354.9691 1365.1214 1371.3954 1375.8053 1380.9460 1387.1199 1388.3702 1397.7186 1430.7239 1449.4873 1455.5472 1459.2444 1463.4643 1469.2595 1472.0452 1476.4831 1477.1934 1481.1552 1485.2297 1489.0179 1491.4941 1543.1949 1586.3571 1607.2525 2848.2737 2866.3085 2897.0652 2979.9161 2981.5929 2983.0512 2988.9001 3015.0189 3032.4266 3042.8196 3070.1917 3072.2975 3073.7661 3082.2183 3092.4125 3095.2803 3098.6069 3120.9961 3126.6305 3137.7750 3153.2457 3163.9684 3172.5298 3.4537 4.2941 3.4597 3.2210 2.0625 2.9944 2.7349 2.4818 1.6049 1.5794 1.7961 1.5683 2.3525 1.1598 2.3032 1.7737 2.5563 3.2981 2.9775 2.4509 3.9278 3.0187 2.8052 2.4024 2.7563 3.1700 3.6094 4.5300 6.4168 5.4423 2.7330 1.7992 2.6032 1.2392 1.6352 1.5217 2.8355 1.2500 1.9479 2.3647 1.4371 1.4940 2.3131 1.9144 1.5654 4.1695 1.9430 1.3841 1.4612 2.0088 2.3941 1.8067 2.1413 1.6478 1.8518 1.7763 2.7539 1.2759 1.8420 1.7017 1.5981 2.2335 2.4220 1.3367 1.2641 1.4223 1.3477 1.3126 1.3452 1.2906 1.2312 7.9409 1.2476 1.2292 1.2055 2.2585 1.0762 1.0631 1.0535 1.0578 1.1077 1.3950 1.0568 1.3128 1.0709 1.0686 1.0789 1.0714 7.4028 6.1993 6.1155 1.0722 1.0719 1.0670 1.0359 1.0358 1.0373 1.0374 1.0909 1.0869 1.0880 1.0988 1.0980 1.0980 1.0984 1.1003 1.1006 1.0971 1.0983 1.0851 1.0892 1.0934 1.0955 1.0978 0.0011 0.0024 0.0045 0.0070 0.0057 0.0178 0.0264 0.0256 0.0195 0.0252 0.0389 0.0396 0.0680 0.0398 0.0851 0.0787 0.1250 0.1943 0.1985 0.1987 0.3656 0.2919 0.2785 0.2786 0.3455 0.4685 0.5826 0.8908 1.4314 1.4745 0.7848 0.5381 0.8576 0.4571 0.6079 0.5678 1.1342 0.5411 0.8862 1.1531 0.7393 0.7816 1.2326 1.0926 0.8997 2.4113 1.1407 0.8273 0.8861 1.2585 1.6260 1.2329 1.4878 1.1468 1.3237 1.3581 2.2161 1.0340 1.4990 1.4115 1.3507 1.9422 2.2158 1.3058 1.2433 1.4179 1.3797 1.4199 1.4770 1.4301 1.3730 8.9222 1.4144 1.3960 1.3876 2.7238 1.3323 1.3270 1.3218 1.3348 1.4088 1.7810 1.3573 1.6879 1.3842 1.3888 1.4094 1.4043 10.3870 9.1917 9.3078 5.1249 5.1888 5.2765 5.4197 5.4253 5.4385 5.4601 5.8427 5.8886 5.9353 6.1026 6.1065 6.1123 6.1478 6.1993 6.2126 6.2064 6.3029 6.2499 6.3181 6.4055 6.4614 6.5103 0.0345 0.6411 0.7083 0.7710 0.1476 0.6840 1.0129 0.5017 0.2895 0.8856 0.1147 0.0987 0.7936 0.1759 0.3886 1.2629 0.8378 1.3099 4.1999 3.2815 1.8961 4.3959 1.0946 1.6800 1.7933 5.0106 2.4515 3.5531 0.2281 9.2093 20.1303 54.8797 4.4712 12.9936 31.2124 2.7474 5.3773 1.3342 8.0576 35.3605 6.6445 6.1266 54.1725 12.8413 0.3341 3.9865 4.2986 2.6390 2.2116 1.2789 20.4038 44.7162 6.1248 6.9930 29.2515 11.6232 11.5253 15.2924 38.6181 23.2688 6.6888 43.9270 101.4811 16.2394 40.4541 7.9820 3.8023 1.1267 4.2557 5.6804 12.2691 1.6605 23.8883 33.0898 25.7145 9.0110 1.4304 0.4578 4.7145 4.7232 13.8913 6.1572 3.4305 5.4418 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