Gaussian 09 GINC-KIMIK2033 CBGUSER 000115558 EM64L-G09RevD.01 22-Aug-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 220.13999999999993 0 1 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,13,14,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s7;s1s4s6;s2s5s6;s8;s12;s3s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24659.inp" -scrdir="/scratch/" chk=000115558.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 000115558 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 15 15 15 16 16 16 13 14 17 13 17 34 14 17 35 7 8 13 14 9 12 18 10 15 19 11 20 21 11 22 23 24 25 16 26 27 28 29 30 31 32 33 1.2313 1.23 1.2321 1.3862 1.3876 1.0162 1.3881 1.3881 1.0161 1.568 1.5777 1.5439 1.5451 1.5397 1.5372 1.0997 1.5417 1.5401 1.0991 1.5219 1.0954 1.0956 1.5226 1.0969 1.0967 1.0963 1.0961 1.5127 1.0952 1.0954 1.0936 1.0957 1.0946 1.0937 1.0946 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 17 14 14 17 7 7 7 8 8 13 6 6 6 9 9 12 6 6 6 10 10 15 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 7 7 7 16 16 26 1 1 4 2 2 5 8 8 8 28 28 29 12 12 12 31 31 32 3 3 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 34 34 17 35 35 8 13 14 13 14 14 9 12 18 12 18 18 10 15 19 15 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 16 26 27 26 27 27 4 6 6 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5 126.7048 116.6113 116.3053 126.9667 116.5029 116.2499 110.5437 109.1325 111.973 107.5404 106.2652 111.2713 114.1986 113.1712 107.1117 109.4745 105.6437 106.6538 111.5808 114.0982 109.019 109.3959 106.4932 105.8202 112.8701 110.9517 110.5765 109.3498 106.7668 106.0178 112.7813 110.0012 109.655 109.228 109.1753 105.755 111.789 109.3714 109.6623 109.4069 110.0996 106.3602 111.0311 111.5555 110.2093 108.9694 108.2099 106.714 121.7045 123.2146 114.9871 121.2424 123.8432 114.8026 112.3836 110.6509 111.219 107.7496 108.0479 106.5427 112.2516 111.8372 109.6258 108.8544 106.5586 107.4674 122.508 122.4862 114.9416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 34 34 13 13 34 34 17 17 35 35 14 14 35 35 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 8 8 14 14 7 7 8 8 13 13 6 6 6 12 12 12 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 15 15 15 19 19 19 6 6 6 10 10 10 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 12 18 9 12 18 9 12 18 10 15 19 10 15 19 10 15 19 1 4 1 4 1 4 2 5 2 5 2 5 11 20 21 11 20 21 11 20 21 16 26 27 16 26 27 16 26 27 11 22 23 11 22 23 11 22 23 28 29 30 28 29 30 28 29 30 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 31 32 33 31 32 33 31 32 33 -165.4731 17.9408 7.1619 -169.4242 179.3144 2.1633 6.6597 -170.4913 167.2029 -16.5 -6.4466 169.8505 179.915 -2.9333 -6.4216 170.7301 -48.5014 -174.6525 68.0931 -166.5793 67.2697 -49.9847 69.7758 -56.3753 -173.6297 50.4439 -74.1769 167.7843 169.4911 44.8703 -73.1685 -71.2632 164.1159 46.0771 24.769 -158.7028 -95.1782 81.3501 148.8286 -34.6431 -27.452 156.3599 93.3387 -82.8493 -149.8869 33.9251 50.1707 -72.9614 169.6936 178.2298 55.0978 -62.2472 -67.27 169.598 52.2529 -170.0304 68.2115 -50.1428 61.3407 -60.4174 -178.7717 -52.5078 -174.266 67.3798 -55.4048 -177.6125 66.4853 71.8067 -50.4009 -166.3031 -174.2602 63.5321 -52.3701 54.053 174.554 -67.2337 -71.7253 48.7757 166.988 173.9068 -65.5922 52.6201 -52.721 -174.044 69.6801 71.2967 -50.0264 -166.3023 -174.4204 64.2566 -52.0193 56.1008 177.4034 -66.0498 178.7423 -59.9552 56.5916 -66.0596 55.2429 171.7897 -72.432 50.2593 169.3507 50.8245 173.5158 -67.3928 166.4967 -70.812 48.2795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 9059 LenP2D= 30463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.20D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00234 0.00321 0.00456 0.00502 0.00661 0.00763 0.01454 0.01778 0.01858 0.01882 0.01935 0.02083 0.02312 0.02797 0.03520 0.03536 0.03592 0.03965 0.04113 0.04364 0.04643 0.04695 0.04766 0.04886 0.04955 0.05193 0.05240 0.05479 0.05524 0.05589 0.05717 0.05869 0.06142 0.07160 0.08091 0.08277 0.08296 0.08485 0.08834 0.09625 0.10900 0.12224 0.12326 0.14498 0.15192 0.15512 0.15763 0.15935 0.15998 0.16000 0.16034 0.16089 0.16120 0.16936 0.17485 0.19206 0.20325 0.22388 0.23018 0.23663 0.24875 0.24981 0.25339 0.26442 0.26720 0.27289 0.28302 0.28503 0.29077 0.29523 0.29915 0.31131 0.32256 0.33721 0.33807 0.34040 0.34070 0.34099 0.34141 0.34144 0.34186 0.34225 0.34238 0.34287 0.34382 0.34401 0.34506 0.34620 0.36397 0.43841 0.44932 0.44971 0.45222 0.46800 0.47754 0.83003 0.89903 0.90846 RFO step: Lambda=-1.61747060D-07. 1 2 0.00060666 0.00000026 0.00000021 0.00000010 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 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 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 2.37600 2.37748 2.37338 2.66779 2.65560 1.93752 2.67387 2.65501 1.93774 2.96724 3.05894 2.91463 2.90792 2.93166 2.94087 2.09541 2.93220 2.92721 2.09757 2.91939 2.08791 2.09005 2.91660 2.09294 2.09079 2.09110 2.09429 2.91842 2.09261 2.09485 2.08336 2.08886 2.08472 2.08756 2.09030 2.08892 2.21346 2.04113 2.02145 2.22380 2.03545 2.02004 1.94812 1.90386 1.96995 1.84787 1.83634 1.95359 1.97848 1.94093 1.82851 1.95118 1.89037 1.86591 1.91241 1.96908 1.86530 1.94921 1.88911 1.87478 1.97675 1.90324 1.89016 1.90723 1.90873 1.87500 1.95911 1.88414 1.92239 1.92874 1.90017 1.86713 1.93238 1.91320 1.92375 1.91222 1.92138 1.85951 1.97964 1.90729 1.90593 1.91178 1.88516 1.87086 2.08311 2.16616 2.03092 2.07234 2.18277 2.02505 1.96567 1.89831 1.95875 1.88418 1.87330 1.88043 1.95431 1.93594 1.93106 1.88600 1.87357 1.88007 2.14805 2.14800 1.98656 -2.92671 0.29460 0.08063 -2.98124 3.10827 0.00193 0.09961 -3.00673 2.96583 -0.25507 -0.07625 2.98604 -3.12949 -0.02315 -0.08666 3.01969 -0.84679 -3.06281 1.21072 -2.88262 1.18455 -0.82511 1.21731 -0.99870 -3.00836 0.90471 -1.27870 2.94782 2.97426 0.79085 -1.26582 -1.23773 2.86204 0.80537 0.50440 -2.72112 -1.59427 1.46339 2.69716 -0.52837 -0.56218 2.66438 1.56617 -1.49046 -2.71816 0.50840 0.87349 -1.25419 2.99374 3.08411 0.95643 -1.07882 -1.14773 3.00777 0.97252 -2.89110 1.25363 -0.78776 1.16122 -0.97724 -3.01862 -0.90475 -3.04321 1.19859 -1.00804 -3.13798 1.11231 1.18680 -0.94314 -2.97604 -3.03612 1.11712 -0.91577 0.92169 3.00954 -1.19477 -1.24158 0.84628 2.92515 2.97278 -1.22255 0.85633 -0.94479 -3.05642 1.18535 1.18066 -0.93097 -2.97238 -3.05458 1.11697 -0.92444 1.03257 -3.13841 -1.09897 3.13692 -1.03406 1.00538 -1.10046 1.01175 3.05119 -1.11858 0.98988 3.07530 1.01739 3.12585 -1.07192 3.04955 -1.12517 0.96025 0.00007 0.00008 0.00005 0.00003 -0.00004 -0.00002 0.00004 -0.00003 -0.00002 0.00006 -0.00001 -0.00005 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00006 0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00000 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0.00005 -0.00030 -0.00020 -0.00028 -0.00007 0.00003 -0.00005 0.00010 -0.00005 0.00004 -0.00001 -0.00017 -0.00008 0.00017 0.00002 0.00010 0.00145 0.00121 0.00129 0.00129 0.00105 0.00113 0.00141 0.00118 0.00125 0.00010 0.00012 0.00008 0.00010 -0.00008 -0.00004 0.00012 -0.00006 -0.00003 0.00018 0.00005 -0.00015 -0.00011 0.00007 0.00004 -0.00001 0.00007 -0.00002 -0.00003 -0.00009 -0.00004 -0.00004 0.00009 -0.00005 -0.00008 -0.00003 -0.00008 0.00013 -0.00007 -0.00005 0.00001 -0.00004 -0.00008 -0.00002 0.00000 -0.00011 -0.00009 -0.00008 0.00016 -0.00005 -0.00008 0.00010 -0.00006 -0.00014 0.00022 -0.00026 0.00022 -0.00001 -0.00004 0.00029 -0.00007 -0.00010 0.00006 -0.00015 -0.00004 -0.00008 0.00002 -0.00015 0.00010 0.00018 0.00011 -0.00033 -0.00005 -0.00007 0.00016 0.00018 -0.00013 -0.00009 -0.00001 0.00006 0.00004 0.00015 -0.00016 -0.00009 0.00015 -0.00003 0.00005 0.00008 -0.00026 -0.00008 0.00009 0.00008 0.00015 0.00003 -0.00015 -0.00010 0.00020 -0.00023 0.00009 0.00015 -0.00004 -0.00016 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0.00018 -0.00011 -0.00004 2.37610 2.37760 2.37345 2.66789 2.65553 1.93747 2.67399 2.65496 1.93771 2.96741 3.05899 2.91449 2.90781 2.93173 2.94091 2.09539 2.93228 2.92719 2.09754 2.91930 2.08787 2.09001 2.91670 2.09289 2.09072 2.09108 2.09421 2.91855 2.09254 2.09480 2.08337 2.08882 2.08464 2.08753 2.09030 2.08881 2.21338 2.04105 2.02161 2.22375 2.03537 2.02014 1.94807 1.90372 1.97018 1.84761 1.83656 1.95359 1.97844 1.94122 1.82844 1.95107 1.89043 1.86577 1.91236 1.96900 1.86532 1.94905 1.88921 1.87496 1.97687 1.90291 1.89011 1.90716 1.90889 1.87518 1.95898 1.88405 1.92237 1.92880 1.90021 1.86729 1.93222 1.91311 1.92391 1.91219 1.92143 1.85959 1.97938 1.90722 1.90602 1.91186 1.88531 1.87089 2.08296 2.16606 2.03112 2.07211 2.18287 2.02520 1.96563 1.89816 1.95872 1.88418 1.87336 1.88062 1.95417 1.93582 1.93115 1.88590 1.87377 1.88014 2.14806 2.14797 1.98662 -2.92716 0.29481 0.08010 -2.98111 3.10849 0.00113 0.09993 -3.00743 2.96542 -0.25521 -0.07638 2.98618 -3.12973 -0.02237 -0.08719 3.02017 -0.84662 -3.06270 1.21090 -2.88201 1.18509 -0.82449 1.21787 -0.99821 -3.00779 0.90483 -1.27829 2.94805 2.97402 0.79090 -1.26595 -1.23800 2.86207 0.80522 0.50540 -2.72082 -1.59298 1.46398 2.69834 -0.52789 -0.56245 2.66384 1.56610 -1.49079 -2.71842 0.50788 0.87341 -1.25402 2.99391 3.08431 0.95687 -1.07838 -1.14774 3.00801 0.97276 -2.89057 1.25429 -0.78715 1.16165 -0.97668 -3.01811 -0.90425 -3.04257 1.19918 -1.00843 -3.13829 1.11187 1.18616 -0.94370 -2.97673 -3.03657 1.11675 -0.91627 0.92236 3.01008 -1.19411 -1.24067 0.84705 2.92604 2.97355 -1.22192 0.85707 -0.94495 -3.05638 1.18526 1.18010 -0.93133 -2.97287 -3.05487 1.11689 -0.92465 1.03290 -3.13830 -1.09876 3.13709 -1.03412 1.00543 -1.10004 1.01194 3.05148 -1.11834 0.98982 3.07532 1.01741 3.12557 -1.07212 3.04974 -1.12528 0.96021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000019 0.003039 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.613347e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 15 15 15 16 16 16 13 14 17 13 17 34 14 17 35 7 8 13 14 9 12 18 10 15 19 11 20 21 11 22 23 24 25 16 26 27 28 29 30 31 32 33 1.2573 1.2581 1.2559 1.4117 1.4053 1.0253 1.415 1.405 1.0254 1.5702 1.6187 1.5424 1.5388 1.5514 1.5562 1.1088 1.5517 1.549 1.11 1.5449 1.1049 1.106 1.5434 1.1075 1.1064 1.1066 1.1083 1.5444 1.1074 1.1085 1.1025 1.1054 1.1032 1.1047 1.1061 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 17 14 14 17 7 7 7 8 8 13 6 6 6 9 9 12 6 6 6 10 10 15 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 7 7 7 16 16 26 1 1 4 2 2 5 8 8 8 28 28 29 12 12 12 31 31 32 3 3 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 34 34 17 35 35 8 13 14 13 14 14 9 12 18 12 18 18 10 15 19 15 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 16 26 27 26 27 27 4 6 6 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5 126.822 116.948 115.8206 127.4143 116.6225 115.7396 111.6192 109.0829 112.8701 105.8751 105.2145 111.9326 113.3584 111.2072 104.766 111.7942 108.3101 106.909 109.5728 112.8202 106.8737 111.6815 108.2378 107.4169 113.2597 109.0477 108.2982 109.2763 109.362 107.4298 112.2488 107.9534 110.1447 110.5086 108.8717 106.9788 110.717 109.6184 110.223 109.5623 110.087 106.542 113.4252 109.2798 109.2015 109.5369 108.0118 107.1923 119.3534 124.1116 116.3632 118.7364 125.0635 116.0266 112.6247 108.7654 112.2283 107.9555 107.3324 107.7406 111.9736 110.921 110.6418 108.0596 107.3478 107.7199 123.0743 123.0716 113.8215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 17 34 34 13 13 34 34 17 17 35 35 14 14 35 35 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 8 8 14 14 7 7 8 8 13 13 6 6 6 12 12 12 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 15 15 15 19 19 19 6 6 6 10 10 10 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 7 7 7 26 26 26 27 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 12 18 9 12 18 9 12 18 10 15 19 10 15 19 10 15 19 1 4 1 4 1 4 2 5 2 5 2 5 11 20 21 11 20 21 11 20 21 16 26 27 16 26 27 16 26 27 11 22 23 11 22 23 11 22 23 28 29 30 28 29 30 28 29 30 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 31 32 33 31 32 33 31 32 -167.6884 16.8793 4.62 -170.8123 178.091 0.1107 5.7074 -172.2728 169.9294 -14.6144 -4.3689 171.0873 -179.3065 -1.3262 -4.965 173.0153 -48.5177 -175.486 69.3692 -165.1622 67.8694 -47.2754 69.7468 -57.2215 -172.3664 51.8362 -73.264 168.8974 170.4124 45.3122 -72.5264 -70.9169 163.9829 46.1443 28.9003 -155.9089 -91.345 83.8459 154.5357 -30.2734 -32.2105 152.6579 89.7348 -85.3968 -155.7393 29.1291 50.0472 -71.86 171.5287 176.7066 54.7994 -61.8119 -65.76 172.3327 55.7214 -165.6478 71.8276 -45.1352 66.533 -55.9916 -172.9544 -51.8385 -174.363 68.6742 -57.7565 -179.7929 63.7307 67.9986 -54.0378 -170.5142 -173.9571 64.0064 -52.47 52.8088 172.4342 -68.4551 -71.1374 48.488 167.5987 170.3279 -70.0467 49.0639 -54.1327 -175.1202 67.9158 67.6466 -53.3409 -170.3049 -175.0148 63.9977 -52.9663 59.1617 -179.8176 -62.9665 179.7321 -59.2472 57.604 -63.0514 57.9693 174.8204 -64.0901 56.7158 176.2017 58.292 179.0979 -61.4163 174.7266 -64.4675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,13,14,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s7;s1s4s6;s2s5s6;s8;s12;s3s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.668353 0.000000 4.576939 4.575065 0.000000 2.287223 4.022582 2.298043 0.000000 4.013751 2.282743 2.298310 2.340230 0.000000 2.445822 2.452936 4.131916 2.472444 2.472589 0.000000 2.819485 2.907889 5.577339 3.772066 3.798104 1.567984 0.000000 3.295552 3.264559 4.577421 3.171555 3.163546 1.577746 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0.72180 0.62080 0.88223 0.88113 0.92228 0.11862 0.08889 0.21869 1.17422 0.81417 0.72279 0.63246 0.89223 0.86707 0.93173 0.10708 0.10492 0.19165 1.17449 0.81390 0.78816 0.26194 0.86170 0.76702 0.87182 0.07695 0.14761 0.11027 1.17450 0.81389 0.78893 0.27096 0.84731 0.72660 0.92391 0.04172 0.15951 0.10963 1.17419 0.81425 0.72326 0.71018 0.93381 0.92743 0.86787 0.24817 0.22550 0.13476 1.17420 0.81431 0.72521 0.68405 0.88889 0.91821 0.92290 0.15651 0.21976 0.23374 1.17438 0.81439 0.79459 0.10882 0.88605 0.79194 0.86020 0.07344 0.14915 0.21306 0.51674 0.25820 0.52254 0.25339 0.51597 0.23370 0.52135 0.25894 0.51811 0.27447 0.51923 0.24836 0.51910 0.27016 0.52082 0.26906 0.51794 0.24373 0.52083 0.25984 0.51503 0.24622 0.51379 0.25966 0.51712 0.24888 0.51743 0.25498 0.51536 0.26761 0.51544 0.26500 0.48485 0.15277 0.48479 0.15230 0.8917 1.5542 0.3108 1.8186 -110.3492 -99.1231 -107.9964 1.7817 -0.2974 2.6858 -4.5263 6.6998 -2.1735 1.7817 -0.2974 2.6858 40.9378 2.3919 -12.0199 -12.7899 -5.0582 10.3329 -32.5371 10.0475 -6.1575 3.2622 -2840.7903 -1283.6993 -976.5600 44.8677 -68.5645 31.7697 -2.3340 32.6700 -0.5909 -624.3110 -493.1431 -380.6158 -22.0041 -3.4009 12.1564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,13,14,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s7;s1s4s6;s2s5s6;s8;s12;s3s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.788226 0.000000 4.637644 4.636119 0.000000 2.305220 4.079985 2.340633 0.000000 4.063265 2.301448 2.340324 2.354493 0.000000 2.476853 2.484985 4.223533 2.511103 2.506149 0.000000 2.864101 2.979894 5.645443 3.798072 3.827547 1.570194 0.000000 3.289599 3.271388 4.718650 3.228727 3.227561 1.618723 2.637932 0.000000 4.322905 3.075116 6.706236 5.095141 4.618708 2.608422 1.551367 3.031732 0.000000 4.613251 3.236007 5.904858 4.661718 4.059409 2.590514 3.002202 1.551656 2.540801 0.000000 4.787344 3.716812 6.990469 5.441244 5.013360 3.035681 2.585782 2.569673 1.544876 1.543399 0.000000 3.309877 3.269395 5.855371 4.174474 4.134656 2.579787 1.556242 4.021573 2.573202 4.426715 3.962443 0.000000 1.257323 3.721049 3.658791 1.411732 2.823102 1.542357 2.535334 2.522895 3.924288 3.895043 4.358438 3.097115 0.000000 3.710723 1.258110 3.665880 2.836988 1.414951 1.538805 2.590660 2.509097 3.222969 3.063725 3.752003 3.057336 2.553385 0.000000 3.080963 4.749581 5.502506 3.689714 4.485423 2.639067 3.286015 1.549015 3.796159 2.565744 3.147515 4.711387 2.870054 3.898808 0.000000 4.220329 4.630471 7.336634 5.543268 5.678718 3.958293 2.591890 5.223784 3.162101 5.451871 4.597670 1.544362 4.368966 4.569216 5.659858 0.000000 3.621324 3.625342 1.255937 1.405285 1.404973 2.972695 4.392527 3.610093 5.468098 4.815474 5.800410 4.684431 2.519092 2.528183 4.478406 6.181082 0.000000 2.435628 4.042883 6.107495 3.992496 4.578196 2.140690 1.108843 2.876766 2.171894 3.413823 2.862665 2.157598 2.590220 3.490004 2.956950 2.736682 4.876055 0.000000 3.773864 3.423471 4.030637 3.015810 2.818838 2.212553 3.556628 1.109984 3.992911 2.172035 3.509200 4.774670 2.822352 2.577863 2.158891 6.107626 3.091934 3.880187 0.000000 4.980909 2.429963 6.647950 5.359082 4.395373 2.941928 2.178597 3.489666 1.104877 2.838395 2.175861 2.763644 4.373933 2.993448 4.561842 3.475877 5.463139 3.080109 4.255265 0.000000 4.835800 4.030634 7.675113 5.942534 5.627903 3.539951 2.169655 4.007115 1.106008 3.494789 2.177808 2.808876 4.674430 4.233545 4.514143 2.807516 6.427123 2.452454 5.026157 1.782155 0.000000 5.332246 4.214813 6.467460 5.337551 4.834510 3.546966 4.026422 2.166498 3.507422 1.107535 2.192365 5.498814 4.677850 4.023910 2.734708 6.467422 5.480382 4.273754 2.503476 3.837095 4.343138 0.000000 5.185785 2.565424 5.725909 4.855771 3.693662 2.851012 3.360029 2.194135 2.793642 1.106399 2.170451 4.548910 4.276950 2.728540 3.517836 5.676720 4.701127 4.047248 2.460672 2.640992 3.813632 1.779443 0.000000 5.887284 4.213055 7.856723 6.460881 5.782893 4.038013 3.531909 3.521594 2.181530 2.179510 1.106565 4.748475 5.427775 4.513376 4.125223 5.238197 6.697534 3.870350 4.332763 2.465714 2.536554 2.521118 2.487226 0.000000 4.663159 4.659924 7.456127 5.681448 5.681646 3.451880 2.907411 2.845135 2.190556 2.187514 1.108253 4.341475 4.499351 4.490025 2.830978 4.781026 6.263684 2.743920 3.862899 3.092558 2.475597 2.519532 3.091420 1.775117 0.000000 4.152942 2.659413 5.797940 4.506359 3.884857 2.912133 2.187728 4.351417 2.778945 4.565083 4.212048 1.107360 3.663636 2.809823 5.325291 2.180621 4.687237 3.076108 4.970107 2.509243 3.124103 5.671615 4.416148 4.843908 4.826921 0.000000 2.749420 3.694779 5.276577 3.561106 3.933023 2.696482 2.187591 4.256992 3.521118 4.994017 4.760815 1.108548 2.641233 3.183449 4.834802 2.161637 4.187335 2.538947 4.868929 3.747751 3.836041 6.035806 5.148505 5.649754 5.053909 1.783483 0.000000 2.943261 5.067824 6.240729 4.194622 5.099177 2.861986 2.960204 2.220088 3.453510 2.941068 2.949024 4.360657 3.085521 4.308483 1.102467 5.047157 5.139800 2.322992 3.097879 4.401233 3.937271 3.232343 3.964178 3.948386 2.349482 5.125944 4.561804 0.000000 4.160806 5.408405 6.190755 4.608944 5.220674 3.581986 4.196111 2.173234 4.399613 2.704411 3.389082 5.690327 3.933555 4.674430 1.105377 6.588930 5.259299 3.891855 2.542451 5.135031 5.089435 2.407541 3.694417 4.171783 2.980029 6.245998 5.897571 1.785680 0.000000 2.694630 5.245865 5.039921 3.189834 4.496826 2.979857 3.835366 2.215710 4.649832 3.528119 4.194650 5.069787 2.624354 4.207371 1.103184 6.067905 4.144347 3.433256 2.455759 5.384548 5.362410 3.699096 4.362117 5.203310 3.884644 5.736555 4.949240 1.776826 1.783821 0.000000 5.047467 4.751525 8.044009 6.313103 6.177809 4.400854 2.906543 5.480283 2.893215 5.393972 4.322925 2.209551 5.100480 4.930268 5.976845 1.104687 6.855209 3.141230 6.420050 3.117296 2.251500 6.372715 5.571356 4.754413 4.558084 2.536629 3.099022 5.330135 6.791519 6.551892 0.000000 3.916326 5.365877 7.649246 5.635780 6.174524 4.196285 2.833862 5.319585 3.535736 5.672387 4.765479 2.197402 4.369232 5.110504 5.445113 1.106137 6.489986 2.521181 6.263341 4.125997 3.091334 6.603036 6.092348 5.484873 4.691610 3.106032 2.539293 4.683979 6.368153 5.783664 1.789269 0.000000 4.841067 5.182741 7.672947 6.030444 6.141785 4.751437 3.545910 6.145311 4.167205 6.435503 5.648688 2.193311 5.003462 5.167075 6.631695 1.105410 6.603034 3.743087 6.951187 4.309184 3.826483 7.480661 6.566800 6.255412 5.880230 2.536982 2.472842 6.058050 7.601454 6.949123 1.780583 1.785996 0.000000 2.500640 5.093570 2.542449 1.025289 3.272259 3.434954 4.602140 4.044692 5.974134 5.544189 6.298965 4.894050 2.087129 3.857412 4.203806 6.146716 2.069096 4.621844 3.803916 6.312254 6.756170 6.142790 5.817651 7.348640 6.421847 5.319252 4.137518 4.670606 5.089659 3.471719 7.002173 6.115615 6.564946 0.000000 5.076694 2.487505 2.540343 3.272485 1.025409 3.428936 4.647028 4.038630 5.257559 4.641628 5.644618 4.841002 3.843916 2.086595 5.381073 6.364950 2.068025 5.488716 3.524000 4.846565 6.271508 5.362015 4.061980 6.285966 6.419902 4.390303 4.694635 6.035397 6.025497 5.431933 6.794609 6.968660 6.750362 4.101571 0.000000 0.6393981 0.3998931 0.3703446 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 9043 LenP2D= 30301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.30D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.745524519173 -801.386892440863 0.358632078310 -802.103576487495 -0.716684046632 -802.270353133464 -0.166776645970 -802.280604253109 -0.010251119645 -802.282799872025 -0.002195618916 -802.282956291335 -0.000156419310 -802.282982659858 -0.000026368522 -802.282915059370 0.000067600488 -802.282914017925 0.000001041445 -802.282915626945 -0.000001609020 -802.282915686576 -0.000000059631 -802.282915714814 -0.000000028238 -802.282915716193 -0.000000001379 -802.282915716413 -0.000000000220 -802.282915716455 -0.000000000042 -802.282915716447 0.000000000008 -802.282915716 17 7.993710971671e+02 -4.579112294646e+03 1.623847407342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.50840270e-01 6.11463777e-01 1.22267454e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 7 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 0.008048156 -0.014960458 0.032210169 0.016638758 -0.000530625 -0.035228324 -0.036795239 0.001872765 -0.004133351 -0.004149137 -0.001002185 0.007913569 -0.002578172 0.001789195 -0.007195121 0.007376542 -0.007601217 -0.002974955 0.001947573 0.000646782 -0.006733653 0.001173370 0.017178139 0.005384702 0.001784812 0.004437792 -0.003919702 -0.001560699 -0.001409816 -0.006790200 0.002311224 0.004005517 -0.000421739 -0.007249859 0.001862351 0.002467638 0.011547428 0.014445325 -0.028221908 0.003625768 0.000919943 0.036190928 -0.002866877 -0.005503997 0.002908353 0.007346122 -0.012347452 -0.001503433 0.012655041 -0.000243770 0.001020100 -0.004004818 -0.000238707 0.006924283 -0.007865303 -0.000183283 -0.002699787 -0.003847098 -0.001660200 -0.005561773 0.003453157 -0.006521351 0.003525257 -0.003366047 0.005779624 0.003954172 -0.000947978 -0.001386301 -0.007633781 0.004764526 0.003884728 -0.003437504 0.002257132 0.001678269 0.007737286 -0.002077722 0.002458832 -0.007129983 -0.006489311 -0.002919967 0.004596344 0.004077746 -0.003008853 0.003251278 0.001213216 0.005883095 -0.002168345 -0.003897220 -0.003142649 0.005196226 0.005458695 0.002773809 -0.002485242 0.002426037 0.001630491 0.006851417 0.001426956 -0.007361235 -0.000004052 -0.006623597 -0.001902258 0.004515313 -0.005213183 0.000677667 -0.006404182 0.036795239 0.009232598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.294029832841 -802.294043136146 -0.000013303305 -802.294042962393 0.000000173753 -802.294043222852 -0.000000260458 -802.294043267940 -0.000000045088 -802.294043273889 -0.000000005950 -802.294043274171 -0.000000000282 -802.294043274180 -0.000000000009 -802.294043274193 -0.000000000013 -802.294043274 9 7.984341274265e+02 -4.550057638513e+03 1.609913158833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 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 -18.776979 -18.776253 -18.775857 -14.073445 -14.072704 -10.072916 -10.043111 -10.041771 -9.959129 -9.938195 -9.912424 -9.900900 -9.896257 -9.894651 -9.892566 -9.887457 -9.881725 -1.014999 -0.988421 -0.986127 -0.900398 -0.862265 -0.786543 -0.720373 -0.711418 -0.672191 -0.641511 -0.629672 -0.612282 -0.596286 -0.566014 -0.547329 -0.525084 -0.517582 -0.487104 -0.461930 -0.453027 -0.438441 -0.417485 -0.409786 -0.407988 -0.404172 -0.394932 -0.390132 -0.375274 -0.372052 -0.362916 -0.359392 -0.350700 -0.340125 -0.333351 -0.326669 -0.311522 -0.310024 -0.304801 -0.292033 -0.283546 -0.274333 -0.268830 -0.268134 -0.266410 -0.264453 -0.241670 -0.226151 -0.100847 -0.063427 -0.011667 0.039665 0.058104 0.069985 0.078849 0.085256 0.092641 0.102061 0.110520 0.114370 0.116981 0.127100 0.130166 0.136468 0.136874 0.143218 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80.075849 105.846392 105.840575 105.839565 7.984341274265D+02 PT2906.200S 2017-08-22T03:47:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N 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 -0.186724 -0.191376 -0.211081 -0.359540 -0.367712 0.026765 -0.034129 -0.108478 -0.490866 -0.427909 -0.442871 -0.438309 0.126132 0.143033 -0.759437 -0.737775 0.133983 0.225058 0.224075 0.250333 0.219709 0.207417 0.232414 0.210742 0.210117 0.238325 0.219328 0.238750 0.226549 0.233998 0.227596 0.217026 0.219566 0.362382 0.362910 0.00000 -10.07292 -10.04311 -10.04177 -9.95913 -9.93819 -9.91242 -9.90090 -9.89626 -9.89465 -9.89257 -9.88746 -9.88173 -1.01500 -0.98842 -0.98613 -0.90040 -0.86227 -0.78654 -0.72037 -0.71142 -0.67219 -0.64151 -0.62967 -0.61228 -0.59629 -0.56601 -0.54733 -0.52508 -0.51758 -0.48710 -0.46193 -0.45303 -0.43844 -0.41748 -0.40979 -0.40799 -0.40417 -0.39493 -0.39013 -0.37527 -0.37205 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198 199 200 201 202 203 204 205 206 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 -18.77698 -18.77625 -18.77586 -14.07345 -14.07270 -10.07292 -10.04311 -10.04177 -9.95913 -9.93819 -9.91242 -9.90090 -9.89626 -9.89465 -9.89257 -9.88746 -9.88173 -1.01500 -0.98842 -0.98613 -0.90040 -0.86227 -0.78654 -0.72037 -0.71142 -0.67219 -0.64151 -0.62967 -0.61228 -0.59629 -0.56601 -0.54733 -0.52508 -0.51758 -0.48710 -0.46193 -0.45303 -0.43844 -0.41748 -0.40979 -0.40799 -0.40417 -0.39493 -0.39013 -0.37527 -0.37205 -0.36292 -0.35939 -0.35070 -0.34012 -0.33335 -0.32667 -0.31152 -0.31002 -0.30480 -0.29203 -0.28355 -0.27433 -0.26883 -0.26813 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13253 0.85912 0.97455 0.87091 1.29079 1.02194 1.06105 0.41949 0.33465 0.24271 1.13252 0.85912 0.97446 0.86674 1.25322 1.00622 1.11540 0.38870 0.36371 0.25492 1.13254 0.85916 0.97799 0.85029 1.02685 1.05275 1.29456 0.21325 0.38062 0.43496 1.15918 0.83103 0.82996 0.73047 0.98518 1.14370 0.99595 0.07926 0.44753 0.17234 1.15918 0.83103 0.83047 0.73088 0.97684 1.15162 0.99510 0.05038 0.46795 0.19089 1.17435 0.81377 0.71872 0.63247 0.89165 0.86456 0.83439 0.05533 0.03255 -0.06874 1.17433 0.81402 0.71917 0.61976 0.82196 0.86486 0.92535 -0.00834 -0.00065 0.11022 1.17441 0.81396 0.72198 0.62391 0.91417 0.78937 0.87435 0.10534 0.04484 0.03000 1.17426 0.81417 0.71878 0.65845 0.89189 0.85818 0.91872 0.16390 0.07485 0.19987 1.17429 0.81418 0.72138 0.65189 0.85539 0.89513 0.91045 0.05161 0.16494 0.18881 1.17428 0.81423 0.72083 0.63832 0.87354 0.86925 0.91698 0.11449 0.09023 0.20739 1.17428 0.81419 0.72092 0.65508 0.88493 0.85355 0.92177 0.12047 0.08821 0.17690 1.17457 0.81388 0.78890 0.29264 0.84516 0.75045 0.87126 0.07158 0.15635 0.09837 1.17458 0.81388 0.79007 0.30047 0.83121 0.71664 0.91552 0.04031 0.16546 0.09687 1.17422 0.81427 0.72215 0.72048 0.93080 0.92317 0.86094 0.24886 0.22025 0.13338 1.17425 0.81434 0.72333 0.69891 0.88203 0.90611 0.91630 0.16947 0.20888 0.22913 1.17446 0.81442 0.79531 0.13401 0.87520 0.78102 0.84814 0.06388 0.15611 0.21613 0.51233 0.26400 0.51774 0.26182 0.51096 0.24646 0.51607 0.27914 0.51358 0.28240 0.51371 0.24943 0.51436 0.28000 0.51546 0.27871 0.51308 0.26024 0.51581 0.27483 0.51095 0.25186 0.50977 0.26881 0.51261 0.25043 0.51257 0.26778 0.51025 0.27267 0.51075 0.27102 0.48070 0.15708 0.48058 0.15620 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 O O O N N 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 -0.207733 -0.215018 -0.222966 -0.374588 -0.384350 0.050939 -0.040678 -0.092339 -0.473078 -0.428055 -0.419539 -0.410308 0.136850 0.154979 -0.748526 -0.722742 0.141317 0.223670 0.220440 0.242573 0.204784 0.204020 0.236857 0.205638 0.205834 0.226682 0.209364 0.237196 0.221417 0.236956 0.219653 0.217083 0.218229 0.362221 0.363219 0.00000 4.77833212e-01 6.02418348e-01 1.61247933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2145 1.5312 0.4099 1.9969 -111.3113 -98.6712 -109.1038 0.5810 -0.4696 2.7861 -4.9492 7.6909 -2.7417 0.5810 -0.4696 2.7861 43.0182 0.6598 -11.1697 -12.1197 -0.7591 10.7921 -33.4975 7.6878 -4.9760 4.1653 -2862.6395 -1339.3313 -1015.3195 -5.0933 -71.3022 7.3811 -0.0259 29.6966 6.4157 -634.7788 -501.6191 -393.6087 -24.6357 -6.0377 6.2998 0 -802.2940433 3.254E-9 4.001E-5 -3.6795745,5.7179621,-2.0383876,0.4319633,-0.3491155,2.0713863 C01 [X(C12H18N2O3)] 0.4778332 0.6024183 0.1612479 @ 0.000014293 0.000015643 0.000073437 0.000009913 -0.000019061 -0.000089696 -0.000042579 0.000000462 -0.000019602 -0.000117922 0.000019492 -0.000001466 -0.000098489 0.000016802 -0.000031805 -0.000040299 0.000045233 -0.000045712 0.000007148 -0.000044407 0.000036347 -0.000051938 -0.000009117 0.000029468 0.000069165 0.000052769 -0.000015833 -0.000003449 0.000062356 -0.000061281 0.000052738 -0.000028277 0.000055858 -0.000038754 -0.000026556 -0.000017186 0.000034310 0.000009606 -0.000139262 0.000005835 -0.000009786 0.000144840 -0.000017358 0.000002875 0.000038364 0.000063409 -0.000066399 0.000000153 0.000135122 -0.000053159 0.000010108 -0.000001209 -0.000012276 -0.000006848 0.000008466 -0.000004280 -0.000010854 -0.000022084 -0.000000845 0.000034051 -0.000017818 0.000003640 0.000011308 -0.000009251 -0.000024505 0.000002685 0.000006346 -0.000007849 0.000028905 -0.000011514 -0.000008579 0.000002529 -0.000019752 0.000005544 -0.000026102 0.000010324 0.000011454 0.000031020 0.000018666 0.000011363 -0.000018247 -0.000000712 0.000008501 -0.000007122 -0.000005119 -0.000016728 -0.000024850 0.000008270 -0.000008150 -0.000030204 -0.000008670 0.000020708 0.000024516 -0.000000344 0.000018898 0.000003730 0.000004181 0.000042140 0.000028127 0.000029594 0.000001512 -0.000013003 0.000029483 -0.000009024 0.000003626 220.13999999999993 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,13,14,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s7;s1s4s6;s2s5s6;s8;s12;s3s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000115558 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,13,14,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s7;s1s4s6;s2s5s6;s8;s12;s3s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29874.inp" -scrdir="/scratch/" chk=000115558-Freq.chk nprocshared=8 mem=31GB #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 000115558 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000046 0.024057 0.005865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.191370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.4163108960 206 480 206 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 35 35 35 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 0 220.13999999999993 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,13,14,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s7;s1s4s6;s2s5s6;s8;s12;s3s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.788226 0.000000 4.637645 4.636119 0.000000 2.305221 4.079985 2.340632 0.000000 4.063265 2.301448 2.340324 2.354492 0.000000 2.476853 2.484985 4.223533 2.511103 2.506149 0.000000 2.864101 2.979894 5.645442 3.798072 3.827546 1.570193 0.000000 3.289599 3.271387 4.718649 3.228727 3.227560 1.618722 2.637931 0.000000 4.322905 3.075116 6.706236 5.095141 4.618708 2.608422 1.551368 3.031732 0.000000 4.613250 3.236007 5.904857 4.661718 4.059408 2.590513 3.002201 1.551656 2.540802 0.000000 4.787344 3.716811 6.990468 5.441244 5.013359 3.035681 2.585783 2.569673 1.544877 1.543399 0.000000 3.309878 3.269395 5.855372 4.174475 4.134656 2.579788 1.556242 4.021574 2.573202 4.426715 3.962443 0.000000 1.257323 3.721050 3.658790 1.411733 2.823102 1.542357 2.535334 2.522895 3.924288 3.895042 4.358438 3.097116 0.000000 3.710723 1.258110 3.665880 2.836988 1.414951 1.538805 2.590659 2.509096 3.222969 3.063725 3.752002 3.057336 2.553386 0.000000 3.080963 4.749581 5.502506 3.689714 4.485422 2.639067 3.286015 1.549015 3.796160 2.565744 3.147515 4.711387 2.870054 3.898807 0.000000 4.220330 4.630471 7.336634 5.543269 5.678717 3.958293 2.591891 5.223783 3.162101 5.451872 4.597671 1.544362 4.368967 4.569216 5.659859 0.000000 3.621324 3.625343 1.255936 1.405284 1.404973 2.972696 4.392527 3.610093 5.468098 4.815474 5.800410 4.684432 2.519092 2.528184 4.478406 6.181083 0.000000 2.435627 4.042883 6.107495 3.992497 4.578195 2.140689 1.108843 2.876766 2.171894 3.413823 2.862665 2.157598 2.590220 3.490004 2.956951 2.736682 4.876055 0.000000 3.773864 3.423471 4.030636 3.015810 2.818838 2.212554 3.556628 1.109985 3.992912 2.172034 3.509200 4.774671 2.822352 2.577863 2.158891 6.107627 3.091933 3.880187 0.000000 4.980909 2.429962 6.647949 5.359082 4.395373 2.941928 2.178597 3.489666 1.104877 2.838395 2.175861 2.763644 4.373933 2.993447 4.561843 3.475877 5.463139 3.080110 4.255265 0.000000 4.835800 4.030634 7.675113 5.942534 5.627903 3.539951 2.169656 4.007115 1.106008 3.494789 2.177808 2.808877 4.674431 4.233545 4.514143 2.807516 6.427124 2.452454 5.026158 1.782155 0.000000 5.332246 4.214813 6.467460 5.337552 4.834510 3.546967 4.026422 2.166499 3.507422 1.107535 2.192365 5.498814 4.677850 4.023910 2.734708 6.467423 5.480382 4.273755 2.503476 3.837095 4.343138 0.000000 5.185785 2.565424 5.725909 4.855771 3.693662 2.851012 3.360028 2.194135 2.793642 1.106399 2.170450 4.548910 4.276950 2.728540 3.517836 5.676720 4.701127 4.047248 2.460673 2.640992 3.813631 1.779443 0.000000 5.887283 4.213053 7.856722 6.460881 5.782892 4.038012 3.531908 3.521594 2.181530 2.179510 1.106564 4.748474 5.427774 4.513374 4.125223 5.238197 6.697533 3.870350 4.332763 2.465713 2.536553 2.521118 2.487225 0.000000 4.663159 4.659924 7.456127 5.681449 5.681646 3.451880 2.907411 2.845136 2.190557 2.187514 1.108253 4.341475 4.499351 4.490025 2.830979 4.781026 6.263684 2.743920 3.862899 3.092559 2.475597 2.519532 3.091420 1.775117 0.000000 4.152942 2.659414 5.797939 4.506359 3.884857 2.912132 2.187728 4.351416 2.778945 4.565084 4.212049 1.107360 3.663636 2.809823 5.325291 2.180621 4.687238 3.076108 4.970107 2.509243 3.124104 5.671615 4.416148 4.843908 4.826921 0.000000 2.749420 3.694779 5.276577 3.561106 3.933023 2.696482 2.187591 4.256992 3.521118 4.994017 4.760816 1.108549 2.641234 3.183449 4.834803 2.161638 4.187336 2.538946 4.868929 3.747751 3.836042 6.035806 5.148505 5.649754 5.053909 1.783482 0.000000 2.943260 5.067825 6.240728 4.194622 5.099176 2.861985 2.960204 2.220088 3.453510 2.941068 2.949024 4.360658 3.085521 4.308483 1.102468 5.047157 5.139800 2.322993 3.097879 4.401234 3.937271 3.232344 3.964178 3.948387 2.349482 5.125944 4.561803 0.000000 4.160805 5.408405 6.190755 4.608945 5.220674 3.581986 4.196111 2.173234 4.399614 2.704411 3.389082 5.690327 3.933554 4.674430 1.105377 6.588930 5.259298 3.891855 2.542451 5.135032 5.089435 2.407541 3.694417 4.171783 2.980029 6.245998 5.897571 1.785681 0.000000 2.694630 5.245865 5.039921 3.189834 4.496826 2.979857 3.835366 2.215711 4.649833 3.528119 4.194650 5.069788 2.624354 4.207371 1.103184 6.067905 4.144347 3.433256 2.455759 5.384548 5.362410 3.699097 4.362118 5.203310 3.884644 5.736555 4.949240 1.776825 1.783821 0.000000 5.047467 4.751525 8.044009 6.313104 6.177809 4.400854 2.906544 5.480282 2.893215 5.393972 4.322925 2.209550 5.100481 4.930267 5.976846 1.104687 6.855210 3.141230 6.420050 3.117296 2.251500 6.372715 5.571355 4.754413 4.558084 2.536629 3.099022 5.330135 6.791519 6.551892 0.000000 3.916326 5.365876 7.649245 5.635781 6.174523 4.196284 2.833862 5.319585 3.535736 5.672387 4.765479 2.197402 4.369232 5.110503 5.445113 1.106137 6.489986 2.521181 6.263341 4.125997 3.091335 6.603036 6.092348 5.484873 4.691611 3.106031 2.539292 4.683979 6.368153 5.783664 1.789269 0.000000 4.841067 5.182741 7.672947 6.030444 6.141785 4.751436 3.545910 6.145310 4.167204 6.435503 5.648688 2.193310 5.003462 5.167075 6.631695 1.105410 6.603034 3.743087 6.951187 4.309183 3.826483 7.480661 6.566799 6.255411 5.880230 2.536981 2.472842 6.058049 7.601454 6.949123 1.780583 1.785995 0.000000 2.500640 5.093571 2.542450 1.025290 3.272259 3.434955 4.602140 4.044692 5.974134 5.544189 6.298965 4.894051 2.087129 3.857412 4.203806 6.146717 2.069096 4.621844 3.803917 6.312255 6.756171 6.142791 5.817652 7.348640 6.421847 5.319252 4.137518 4.670606 5.089659 3.471719 7.002173 6.115615 6.564946 0.000000 5.076694 2.487506 2.540342 3.272484 1.025409 3.428936 4.647028 4.038629 5.257559 4.641627 5.644618 4.841002 3.843916 2.086596 5.381073 6.364951 2.068025 5.488716 3.523999 4.846564 6.271508 5.362015 4.061980 6.285965 6.419902 4.390303 4.694635 6.035397 6.025497 5.431933 6.794609 6.968660 6.750362 4.101571 0.000000 C12H18N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,15,12,11,10,9,8,7,13,14,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s7;s1s4s6;s2s5s6;s8;s12;s3s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6393981 0.3998931 0.3703446 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= 9591 NPrTT= 48616 LenC2= 9043 LenP2D= 30301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.30D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.767278615053 -801.287646703261 0.479631911792 -801.980466874324 -0.692820171063 -802.285751824106 -0.305284949782 -802.292524656409 -0.006772832303 -802.293832660593 -0.001308004184 -802.293960093803 -0.000127433209 -802.294024212962 -0.000064119160 -802.294031268271 -0.000007055309 -802.294043782241 -0.000012513970 -802.294044143545 -0.000000361304 -802.294044278295 -0.000000134750 -802.294044383574 -0.000000105280 -802.294044406601 -0.000000023027 -802.294044408316 -0.000000001714 -802.294044408391 -0.000000000075 -802.294044408377 0.000000000014 -802.294044408411 -0.000000000034 -802.294044408 18 7.984341148210e+02 -4.550057635646e+03 1.609913165521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887105. IVT= 149156 IEndB= 149156 NGot= 4160749568 MDV= 3933297232 LenX= 3933297232 LenY= 3933254355 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748226. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.65D+02 7.94D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.45D+02 2.13D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 5.86D-01 8.83D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 5.46D-04 3.21D-03. 59 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 8.61D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 6.48D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 2.45D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.983 2.191 129.841 -0.180 2.790 136.147 315.908 1.076 198.505 -2.026 16.544 278.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2001.900S 2017-08-22T03:52:19.000+02:00 -18.77698 -18.77625 -18.77586 -14.07345 -14.07270 -10.07292 -10.04311 -10.04177 -9.95913 -9.93819 -9.91243 -9.90090 -9.89626 -9.89465 -9.89257 -9.88746 -9.88173 -1.01500 -0.98842 -0.98613 -0.90040 -0.86227 -0.78654 -0.72037 -0.71142 -0.67219 -0.64151 -0.62967 -0.61228 -0.59629 -0.56601 -0.54733 -0.52508 -0.51758 -0.48710 -0.46193 -0.45303 -0.43844 -0.41749 -0.40979 -0.40799 -0.40417 -0.39493 -0.39013 -0.37527 -0.37205 -0.36292 -0.35939 -0.35070 -0.34012 -0.33335 -0.32667 -0.31152 -0.31002 -0.30480 -0.29203 -0.28355 -0.27433 -0.26883 -0.26813 -0.26641 -0.26445 -0.24167 -0.22615 -0.10085 -0.06343 -0.01167 0.03967 0.05810 0.06999 0.07885 0.08526 0.09264 0.10206 0.11052 0.11437 0.11698 0.12710 0.13017 0.13647 0.13687 0.14322 0.14819 0.15324 0.15529 0.16264 0.16769 0.17327 0.17646 0.18998 0.19589 0.19676 0.20259 0.21079 0.21490 0.22071 0.22999 0.23034 0.24804 0.25113 0.25500 0.26569 0.27732 0.28192 0.28346 0.29858 0.31046 0.31137 0.32063 0.32391 0.33117 0.33781 0.34406 0.35592 0.36656 0.37871 0.39062 0.40136 0.41136 0.41783 0.43306 0.44515 0.44610 0.46130 0.47132 0.47686 0.48068 0.49016 0.50554 0.51237 0.51720 0.53219 0.53741 0.55781 0.56741 0.57315 0.58198 0.59843 0.63489 0.66001 0.66517 0.67820 0.70422 0.72734 0.76548 0.78059 0.79267 0.80154 0.81320 0.82056 0.84067 0.85660 0.87179 0.88303 0.89634 0.91041 0.91426 0.93734 0.95239 0.96533 0.99454 1.01452 1.03015 1.05434 1.06276 1.08718 1.09019 1.09358 1.11037 1.12426 1.14205 1.15408 1.16378 1.17317 1.19832 1.20995 1.22362 1.24432 1.26462 1.32033 1.33802 1.38397 1.42846 1.45063 1.48132 1.54187 1.61567 1.74346 1.78628 22.32177 22.39782 22.48398 22.52952 22.57446 22.60913 22.64767 22.65466 22.66555 22.68202 22.70100 22.72215 31.44317 31.46882 41.50397 41.55154 41.57117 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 O O O N N 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 -0.207723 -0.215008 -0.222969 -0.374603 -0.384383 0.050930 -0.040783 -0.092238 -0.473022 -0.428095 -0.419541 -0.410215 0.136820 0.154980 -0.748532 -0.722777 0.141353 0.223681 0.220407 0.242562 0.204781 0.204025 0.236856 0.205633 0.205834 0.226680 0.209358 0.237187 0.221420 0.236952 0.219659 0.217089 0.218234 0.362227 0.363220 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 O O N N C C C C C C C C C C C C -0.207723 -0.215008 -0.222969 -0.012376 -0.021163 0.050930 0.182898 0.128169 -0.025679 0.012787 -0.008074 0.025823 0.136820 0.154980 -0.052973 -0.067794 0.141353 0.00000 -4.82102887e-01 -6.03405937e-01 1.43785973e-01 1.73982802e+02 2.19057309e+00 1.29841423e+02 -1.79632671e-01 2.79030858e+00 1.36146650e+02 -0.0010 -0.0009 -0.0005 5.4138 9.9770 11.7081 40.6514 64.6766 86.9082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5955 64.6436 86.8609 123.6877 139.3783 148.6450 159.0146 166.3973 187.2930 201.2555 221.2409 243.4903 281.4690 287.1608 322.2839 356.1103 368.5758 378.4621 424.5384 449.9772 481.4275 487.3574 504.0450 574.6598 608.4154 641.0004 649.9793 651.4673 691.9367 708.1297 749.3829 769.9713 777.7164 822.4965 851.7699 862.3427 885.2034 918.8353 937.5011 965.5857 987.7490 991.1571 999.6970 1028.1076 1041.7562 1062.2638 1077.7202 1094.4040 1122.7174 1144.5516 1154.6810 1180.3671 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