Gaussian 09 GINC-KIMIK2030 CBGUSER 000216236 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.6210999999998 0 1 AuxInfo=1/0/N:21,14,10,12,17,18,11,15,19,20,8,16,9,13,1,7,5,6,3,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,14.3,19.1/rA:41ClOO1ONNNCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s8;s5s9;s5s10;s3s6;s2;s13;s4s15;s15;s16;s1s17;s7s18s19;s4;s8;s9;s10;s10;s11;s11;s12;s12;s5;s6;s14;s14;s14;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4082.inp" -scrdir="/scratch/" chk=000216236.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216236 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 35 16 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 21 21 21 19 9 14 13 16 21 11 12 30 8 13 31 20 37 38 9 10 22 11 23 12 24 25 26 27 28 29 15 32 33 34 16 17 18 19 35 20 36 20 39 40 41 1.7186 1.4487 1.4395 1.2301 1.3718 1.45 1.4918 1.4969 1.0264 1.486 1.3875 1.0252 1.3846 1.0078 1.0044 1.5545 1.5412 1.1242 1.5423 1.1108 1.5327 1.1078 1.1135 1.1122 1.1117 1.1121 1.112 1.4889 1.0945 1.0935 1.0968 1.4141 1.4083 1.3986 1.3866 1.1015 1.4127 1.0826 1.4234 1.0937 1.094 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 16 11 11 12 8 8 13 20 20 37 6 6 6 9 9 10 2 2 2 8 8 11 8 8 8 12 12 24 5 5 5 9 9 26 5 5 5 10 10 28 3 3 6 2 2 2 32 32 33 13 13 16 4 4 15 15 15 19 16 16 20 1 1 17 7 7 18 4 4 4 39 39 40 2 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 12 30 30 13 31 31 37 38 38 9 10 22 10 22 22 8 11 23 11 23 23 12 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 6 15 15 32 33 34 33 34 34 16 17 17 15 18 18 19 35 35 20 36 36 17 20 20 18 19 19 39 40 41 40 41 41 114.7495 119.2571 111.5458 109.017 109.471 121.7481 115.8392 122.4098 120.9479 120.1833 116.0495 109.4424 112.9194 107.6134 109.1363 109.5719 108.1017 110.9685 101.7504 109.8654 113.2258 109.6456 111.1546 112.5359 108.9121 109.2878 109.7458 110.0562 106.0912 108.8763 108.3541 114.0956 109.2145 109.3849 106.813 109.5936 113.0968 107.4484 109.6833 109.7266 107.2081 120.6258 121.0225 118.3259 110.3785 110.7714 102.6058 111.4169 110.6261 110.7217 127.1388 115.4868 117.3655 114.398 123.054 122.5433 121.1733 118.422 120.4043 119.2856 121.0036 119.71 119.208 119.7051 121.0869 120.1591 121.2803 118.5336 109.9996 110.358 101.5367 112.2563 111.2253 110.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 9 21 21 16 16 16 12 12 12 30 30 30 11 11 11 30 30 30 13 13 13 31 31 31 8 8 31 31 37 37 38 38 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 2 2 2 8 8 8 23 23 23 8 8 8 24 24 24 25 25 25 3 3 6 6 13 13 17 17 13 13 16 16 4 4 15 15 15 15 35 35 16 16 36 36 1 1 17 17 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 14 14 14 16 16 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 11 23 32 33 34 15 18 39 40 41 9 26 27 9 26 27 10 28 29 10 28 29 9 10 22 9 10 22 3 15 3 15 18 19 18 19 2 11 23 2 11 23 2 11 23 12 24 25 12 24 25 12 24 25 5 26 27 5 26 27 5 26 27 5 28 29 5 28 29 5 28 29 16 17 16 17 4 18 4 18 19 35 19 35 20 36 20 36 1 20 1 20 7 19 7 19 7 18 7 18 -73.3344 165.9299 48.0844 66.6745 -57.2088 -175.4117 175.7743 -5.0019 65.5665 -58.8333 -176.5611 -60.675 -179.3532 61.8166 178.318 59.6398 -59.1905 61.768 -60.9486 -179.0595 -177.4901 59.7933 -58.3176 -179.383 -57.6012 61.6186 1.2192 123.001 -117.7792 -1.2521 -179.4215 178.1058 -0.0636 -171.4977 10.4185 -11.2589 170.6573 -40.8807 72.8091 -162.4284 -164.9105 -51.2208 73.5417 76.8986 -169.4117 -44.6492 -70.4677 167.6068 52.1198 51.4864 -70.4391 174.0739 170.5954 48.6698 -66.8171 174.9804 -66.8825 49.6914 55.836 173.9731 -69.4529 -68.1053 50.0318 166.6057 -57.1059 67.6145 -174.8652 64.346 -170.9336 -53.4133 -179.26 -54.5396 62.9807 165.5599 -13.323 -16.2782 164.8388 -0.4029 -179.6312 178.4617 -0.7666 -179.9906 0.2343 1.0121 -178.763 -179.3595 0.9669 -0.198 -179.8716 179.7295 -0.3063 -0.4999 179.4644 -177.2184 0.9175 2.4595 -179.4046 -2.6029 179.2829 177.433 -0.6812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 12637 LenP2D= 39662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.84D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00473 0.00514 0.00691 0.00789 0.01001 0.01039 0.01126 0.01192 0.01359 0.01440 0.01621 0.01805 0.01862 0.01893 0.01939 0.01989 0.02014 0.02027 0.02067 0.02087 0.02143 0.02248 0.02694 0.03343 0.04159 0.04519 0.04651 0.04731 0.04921 0.05074 0.05464 0.05684 0.05910 0.06316 0.06823 0.07351 0.08093 0.08454 0.08697 0.08718 0.09740 0.09931 0.09995 0.10547 0.10644 0.11955 0.13012 0.14673 0.14962 0.15633 0.15947 0.15993 0.16000 0.16000 0.16001 0.16006 0.16041 0.16083 0.16700 0.17407 0.18089 0.20076 0.20988 0.22910 0.23412 0.24228 0.24728 0.24960 0.25000 0.25113 0.25524 0.26012 0.26657 0.27111 0.27745 0.28235 0.28997 0.29602 0.31212 0.31641 0.32241 0.32291 0.32378 0.32389 0.32407 0.32555 0.32661 0.32842 0.33031 0.33553 0.33814 0.34059 0.34313 0.34376 0.34384 0.34569 0.34723 0.35649 0.38334 0.38839 0.39121 0.41029 0.41505 0.42472 0.43171 0.43481 0.44259 0.45124 0.46342 0.46907 0.47284 0.47983 0.48543 0.50990 0.70791 0.86198 RFO step: Lambda=-4.90364142D-07. 1 2 3 0.00258423 0.00000198 0.00000000 0.00000269 0.00000249 0.00000249 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.46924 2.78384 2.76764 2.41939 2.66239 2.76535 2.79048 2.80294 1.94122 2.78349 2.60372 1.94408 2.61819 1.92339 1.91844 2.93742 2.94059 2.09651 2.91455 2.10009 2.90746 2.09194 2.08411 2.08616 2.11456 2.11280 2.08821 2.85205 2.09427 2.09819 2.08203 2.70306 2.67990 2.66559 2.63266 2.06917 2.69143 2.06780 2.69163 2.09149 2.09117 2.07820 1.98437 2.08676 1.96656 1.95890 1.97182 2.13359 2.07425 2.05808 2.08627 2.11473 2.08219 1.89251 1.97315 1.88963 1.91017 1.92606 1.87232 1.97079 1.83365 1.92477 1.95530 1.88018 1.89847 1.95068 1.88943 1.88907 1.89896 1.94243 1.89169 1.90748 1.91270 1.98049 1.89349 1.88986 1.87783 1.90279 1.96363 1.89784 1.90190 1.91627 1.88112 2.13031 2.10331 2.04954 1.95265 1.94070 1.84883 1.90499 1.90656 1.90894 2.22318 2.01929 2.04068 2.03747 2.12375 2.12194 2.12035 2.03504 2.12779 2.11089 2.10700 2.06529 2.09149 2.05961 2.13208 2.12163 2.12114 2.04041 1.93880 1.93788 1.82997 1.92003 1.91911 1.91625 -1.14343 3.00386 0.96097 1.18910 -0.94599 -3.01822 3.08042 -0.05539 1.11737 -1.02525 -3.09360 -1.07100 3.13937 1.04001 2.96257 0.88976 -1.20960 1.08129 -1.03059 -3.11303 -2.95900 1.21230 -0.87013 2.98726 -1.17454 0.89733 0.04846 2.16985 -2.04147 0.07099 -3.07893 3.01158 -0.13834 3.13803 -0.00205 -0.00253 3.14058 -0.81107 1.25515 -2.94074 -2.97069 -0.90448 1.18282 1.25592 -2.96105 -0.87375 -1.19673 2.99534 0.94837 0.91468 -1.17644 3.05977 3.00458 0.91346 -1.13351 3.12047 -1.07799 0.95519 0.97459 3.05931 -1.19069 -1.10195 0.98277 3.01595 -0.99189 1.15731 -3.06930 1.09362 -3.04037 -0.98379 -3.10633 -0.95713 1.09945 -3.06762 0.06400 0.08217 -3.06940 -0.00119 3.13464 -3.13270 0.00313 -3.13768 -0.00151 -0.00497 3.13119 3.13703 -0.00591 0.00149 -3.14145 -3.13982 0.00226 0.00749 -3.13362 3.13881 -0.00423 -0.00147 3.13867 0.00146 -3.13869 -3.14062 0.00242 -0.00005 0.00001 0.00002 0.00010 -0.00005 0.00003 0.00003 0.00005 0.00000 0.00003 -0.00010 0.00001 -0.00003 -0.00004 -0.00008 -0.00005 0.00006 0.00005 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00004 -0.00003 -0.00002 0.00001 -0.00002 -0.00014 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00002 -0.00007 -0.00002 0.00000 0.00001 0.00016 -0.00006 -0.00011 -0.00002 0.00000 0.00002 -0.00006 0.00009 -0.00001 -0.00003 0.00001 0.00000 -0.00006 -0.00001 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00010 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00008 0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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-0.00030 0.00064 0.00073 0.00079 0.00026 0.00034 0.00040 0.00032 0.00041 0.00047 -0.00003 -0.00005 0.00001 0.00037 0.00035 0.00041 0.00025 0.00022 0.00029 0.00003 0.00009 0.00009 0.00003 0.00010 0.00010 -0.00013 -0.00007 -0.00007 0.00060 0.00057 -0.00002 -0.00005 0.00026 0.00000 0.00030 0.00003 0.00005 0.00006 0.00002 0.00003 -0.00040 -0.00067 -0.00012 -0.00040 0.00000 0.00001 -0.00001 0.00001 0.00011 0.00015 0.00037 0.00042 -0.00004 -0.00009 -0.00005 -0.00010 -0.00022 0.00006 0.00004 0.00011 -0.00007 0.00006 0.00014 0.00022 0.00005 -0.00002 -0.00026 0.00004 -0.00001 -0.00007 -0.00013 -0.00017 0.00010 0.00010 -0.00009 0.00007 -0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00005 0.00000 0.00018 -0.00008 -0.00006 -0.00005 -0.00002 -0.00008 -0.00025 -0.00007 0.00007 -0.00002 0.00001 -0.00002 -0.00009 -0.00009 -0.00001 -0.00013 -0.00029 -0.00020 -0.00024 -0.00017 0.00059 -0.00009 -0.00030 -0.00013 0.00002 0.00011 -0.00037 0.00046 0.00015 -0.00041 -0.00010 0.00028 -0.00035 -0.00013 0.00014 -0.00001 -0.00002 0.00040 0.00001 -0.00007 0.00012 -0.00020 0.00006 0.00008 -0.00009 -0.00004 -0.00006 0.00009 0.00011 0.00000 0.00000 0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00018 -0.00025 0.00009 0.00007 -0.00005 0.00008 -0.00006 -0.00008 0.00005 -0.00006 0.00004 0.00002 0.00011 -0.00018 0.00007 -0.00006 -0.00002 0.00008 -0.00006 0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00006 -0.00003 0.00019 -0.00014 0.00002 0.00004 -0.00048 -0.00018 -0.00064 -0.00045 -0.00039 -0.00046 -0.00030 -0.00027 0.00033 0.00057 0.00043 -0.00002 -0.00005 0.00002 0.00060 0.00057 0.00064 -0.00016 -0.00016 -0.00021 -0.00082 -0.00082 -0.00087 -0.00027 -0.00076 -0.00003 -0.00138 -0.00186 -0.00113 -0.00179 0.00035 -0.00068 0.00146 0.00083 0.00092 -0.00052 -0.00043 -0.00025 -0.00067 -0.00019 -0.00032 -0.00074 -0.00026 -0.00036 -0.00077 -0.00029 0.00098 0.00127 0.00115 0.00053 0.00081 0.00070 0.00034 0.00063 0.00051 0.00016 0.00011 0.00022 0.00068 0.00063 0.00074 0.00045 0.00040 0.00051 -0.00025 -0.00021 -0.00019 -0.00046 -0.00042 -0.00040 -0.00045 -0.00042 -0.00039 -0.00043 0.00007 -0.00254 -0.00204 0.00054 0.00051 0.00003 0.00000 -0.00035 -0.00024 0.00009 0.00021 -0.00017 -0.00036 -0.00014 -0.00033 -0.00002 -0.00005 -0.00014 -0.00017 0.00027 0.00018 0.00045 0.00037 -0.00020 -0.00011 -0.00017 -0.00009 3.46902 2.78390 2.76768 2.41950 2.66232 2.76541 2.79062 2.80317 1.94127 2.78347 2.60346 1.94412 2.61818 1.92332 1.91831 2.93726 2.94069 2.09661 2.91446 2.10016 2.90744 2.09192 2.08413 2.08620 2.11456 2.11275 2.08821 2.85223 2.09419 2.09813 2.08198 2.70304 2.67982 2.66534 2.63259 2.06923 2.69141 2.06781 2.69162 2.09140 2.09108 2.07819 1.98424 2.08648 1.96636 1.95866 1.97165 2.13418 2.07416 2.05778 2.08613 2.11475 2.08230 1.89213 1.97361 1.88978 1.90975 1.92597 1.87260 1.97044 1.83351 1.92491 1.95530 1.88015 1.89887 1.95069 1.88936 1.88919 1.89877 1.94249 1.89177 1.90740 1.91266 1.98043 1.89358 1.88998 1.87783 1.90279 1.96367 1.89780 1.90188 1.91625 1.88116 2.13048 2.10306 2.04962 1.95272 1.94065 1.84891 1.90493 1.90648 1.90899 2.22312 2.01933 2.04070 2.03759 2.12357 2.12201 2.12029 2.03502 2.12787 2.11083 2.10702 2.06534 2.09150 2.05960 2.13208 2.12162 2.12112 2.04045 1.93874 1.93786 1.83016 1.91989 1.91913 1.91628 -1.14391 3.00369 0.96033 1.18865 -0.94637 -3.01869 3.08013 -0.05566 1.11770 -1.02468 -3.09316 -1.07103 3.13932 1.04003 2.96317 0.89033 -1.20896 1.08114 -1.03075 -3.11324 -2.95982 1.21148 -0.87101 2.98699 -1.17530 0.89730 0.04708 2.16799 -2.04260 0.06919 -3.07859 3.01089 -0.13688 3.13886 -0.00113 -0.00304 3.14015 -0.81132 1.25448 -2.94093 -2.97102 -0.90521 1.18256 1.25556 -2.96182 -0.87405 -1.19574 2.99661 0.94952 0.91520 -1.17563 3.06046 3.00492 0.91409 -1.13300 3.12063 -1.07788 0.95541 0.97527 3.05994 -1.18995 -1.10150 0.98317 3.01646 -0.99214 1.15710 -3.06949 1.09316 -3.04080 -0.98419 -3.10678 -0.95755 1.09906 -3.06805 0.06407 0.07963 -3.07144 -0.00065 3.13514 -3.13267 0.00313 -3.13803 -0.00175 -0.00488 3.13140 3.13686 -0.00627 0.00135 3.14141 -3.13984 0.00222 0.00734 -3.13378 3.13908 -0.00405 -0.00102 3.13904 0.00126 -3.13880 -3.14079 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000033 0.009438 0.002584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.001428e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 21 21 21 19 9 14 13 16 21 11 12 30 8 13 31 20 37 38 9 10 22 11 23 12 24 25 26 27 28 29 15 32 33 34 16 17 18 19 35 20 36 20 39 40 41 1.8358 1.4731 1.4646 1.2803 1.4089 1.4634 1.4767 1.4833 1.0273 1.473 1.3778 1.0288 1.3855 1.0178 1.0152 1.5544 1.5561 1.1094 1.5423 1.1113 1.5386 1.107 1.1029 1.1039 1.119 1.118 1.105 1.5092 1.1082 1.1103 1.1018 1.4304 1.4181 1.4106 1.3931 1.095 1.4242 1.0942 1.4244 1.1068 1.1066 1.0997 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 16 11 11 12 8 8 13 20 20 37 6 6 6 9 9 10 2 2 2 8 8 11 8 8 8 12 12 24 5 5 5 9 9 26 5 5 5 10 10 28 3 3 6 2 2 2 32 32 33 13 13 16 4 4 15 15 15 19 16 16 20 1 1 17 7 7 18 4 4 4 39 39 40 2 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 12 30 30 13 31 31 37 38 38 9 10 22 10 22 22 8 11 23 11 23 23 12 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 6 15 15 32 33 34 33 34 34 16 17 17 15 18 18 19 35 35 20 36 36 17 20 20 18 19 19 39 40 41 40 41 41 113.6961 119.5628 112.6755 112.2365 112.9772 122.246 118.8457 117.9194 119.5342 121.165 119.3008 108.4327 113.0532 108.268 109.4446 110.3553 107.2763 112.9181 105.0601 110.281 112.0306 107.7262 108.7744 111.766 108.2563 108.2359 108.8027 111.293 108.386 109.2907 109.5896 113.4736 108.4892 108.281 107.5918 109.022 112.5077 108.7383 108.9706 109.7942 107.7801 122.0575 120.5109 117.4299 111.8786 111.194 105.9303 109.148 109.2379 109.3743 127.3786 115.6967 116.9224 116.7386 121.6821 121.5784 121.4869 116.599 121.9133 120.9453 120.7221 118.3325 119.8337 118.007 122.1593 121.5605 121.5326 116.9068 111.0851 111.0326 104.8496 110.0097 109.9568 109.7928 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 14 14 9 9 9 21 21 16 16 16 12 12 12 30 30 30 11 11 11 30 30 30 13 13 13 31 31 31 8 8 31 31 37 37 38 38 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 2 2 2 8 8 8 23 23 23 8 8 8 24 24 24 25 25 25 3 3 6 6 13 13 17 17 13 13 16 16 4 4 15 15 15 15 35 35 16 16 36 36 1 1 17 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 14 14 14 16 16 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 11 23 32 33 34 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6210999999998 AuxInfo=1/0/N:21,14,10,12,17,18,11,15,19,20,8,16,9,13,1,7,5,6,3,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,14.3,19.1/rA:41ClOO1ONNNCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s8;s5s9;s5s10;s3s6;s2;s13;s4s15;s15;s16;s1s17;s7s18s19;s4;s8;s9;s10;s10;s11;s11;s12;s12;s5;s6;s14;s14;s14;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.750136 0.000000 5.185123 4.848257 0.000000 5.863777 3.975367 4.087799 0.000000 9.680516 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0.07208 1.15916 0.83106 0.81957 0.75872 0.94158 1.08648 1.08072 0.11148 0.32401 0.33225 1.15903 0.83137 0.81510 0.75117 0.96194 1.03689 1.16522 0.18783 0.28328 0.48270 1.17437 0.81412 0.73043 0.56523 0.77384 0.91424 0.89747 -0.00170 0.14228 0.05430 1.17445 0.81395 0.74251 0.57074 0.90456 0.91246 0.72755 0.14959 0.07380 0.00529 1.17425 0.81417 0.72167 0.63819 0.93862 0.87543 0.86124 0.19974 0.08818 0.11861 1.17434 0.81414 0.73172 0.64244 0.93410 0.88611 0.80675 0.25234 0.16392 0.07967 1.17434 0.81426 0.73053 0.63661 0.86407 0.87762 0.88270 0.16011 0.13505 0.15235 1.17443 0.81395 0.78773 0.21227 0.90099 0.82357 0.80781 0.06107 0.12491 0.11325 1.17432 0.81430 0.75153 0.65751 0.96740 0.81564 0.87204 0.19529 0.11518 0.15542 1.17421 0.81383 0.74233 0.48458 0.90844 0.88460 0.86201 -0.02301 -0.08472 0.14890 1.17440 0.81377 0.77456 0.30552 0.84469 0.87297 0.83627 0.01248 -0.04605 0.12496 1.17436 0.81392 0.75108 0.55249 0.90799 0.91425 0.79856 0.02758 0.20452 0.19645 1.17417 0.81413 0.73559 0.52335 0.89689 0.91108 0.88230 0.14506 0.19644 0.27811 1.17421 0.81395 0.72943 0.71007 0.86823 0.86988 0.90184 0.10981 0.05484 0.21648 1.17439 0.81396 0.76707 0.28522 0.85597 0.89351 0.82107 -0.06571 -0.23929 0.02013 1.17433 0.81426 0.75132 0.68452 0.98771 0.77036 0.89057 0.22491 0.09114 0.14426 0.51142 0.24001 0.51521 0.26383 0.51202 0.27779 0.50217 0.22927 0.51296 0.25645 0.51331 0.29060 0.51386 0.28394 0.51419 0.27271 0.51276 0.22678 0.47814 0.15092 0.51872 0.25341 0.51918 0.27492 0.51642 0.25566 0.50200 0.20479 0.51898 0.24030 0.49419 0.19119 0.50236 0.19352 0.51676 0.25667 0.51611 0.25591 0.51308 0.23880 1.8283 5.4072 3.7555 6.8326 -116.5577 -121.2512 -131.0907 14.2890 2.0428 -1.8888 6.4088 1.7154 -8.1242 14.2890 2.0428 -1.8888 102.7270 29.6148 26.9107 -14.2309 44.7873 36.1221 -29.7881 2.7467 28.3036 30.1731 -7479.5215 -1349.9713 -1321.8051 554.0669 50.9094 213.6223 -178.1367 87.4619 -223.0725 -1415.4542 -1599.4985 -450.0433 -61.6762 75.2058 92.7961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6210999999998 AuxInfo=1/0/N:21,14,10,12,17,18,11,15,19,20,8,16,9,13,1,7,5,6,3,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,14.3,19.1/rA:41ClOO1ONNNCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s8;s5s9;s5s10;s3s6;s2;s13;s4s15;s15;s16;s1s17;s7s18s19;s4;s8;s9;s10;s10;s11;s11;s12;s12;s5;s6;s14;s14;s14;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.969377 0.000000 5.298296 4.886972 0.000000 6.038906 3.745216 4.255219 0.000000 9.696431 3.708477 5.233472 5.316097 0.000000 6.524211 2.812458 2.325967 2.676194 3.663325 0.000000 3.042982 8.491421 6.446055 4.914173 9.657487 6.612767 0.000000 7.758039 2.523845 2.849006 4.004394 2.931264 1.472962 8.066662 0.000000 8.974701 1.473144 4.353046 4.243248 2.462524 2.456365 8.860434 1.554418 0.000000 8.143357 3.862629 3.129009 5.048459 2.460653 2.527077 8.759725 1.556091 2.539303 0.000000 9.393868 2.393655 5.125648 4.344146 1.476659 3.083744 9.034475 2.567776 1.542312 2.937914 0.000000 8.611858 4.250262 4.157199 5.097968 1.483253 3.125977 8.922326 2.562064 2.936989 1.538563 2.463596 0.000000 5.264125 4.078882 1.280287 2.981093 4.779968 1.377828 5.780471 2.496740 3.770482 3.171454 4.406381 3.907607 0.000000 9.081223 1.464572 5.018271 4.426302 4.908586 3.414599 8.778241 3.061023 2.459529 4.519947 3.746641 5.286338 4.402391 0.000000 4.139519 4.884162 2.424657 2.417515 5.840204 2.468214 4.277438 3.853730 4.889475 4.567912 5.326906 5.026653 1.509239 5.224047 0.000000 4.630657 4.816609 3.765057 1.408875 6.111026 3.015110 3.738704 4.483089 5.131851 5.368963 5.361076 5.566321 2.635334 5.289945 1.430399 0.000000 2.802838 6.235993 2.780703 3.699767 7.008073 3.722538 3.731742 4.975075 6.172854 5.482338 6.645070 6.013203 2.478918 6.442182 1.418141 2.427779 0.000000 4.116770 6.094132 4.901412 2.462140 7.409594 4.422693 2.452275 5.892111 6.510133 6.731962 6.658539 6.853395 3.909447 6.513314 2.479703 1.410570 2.811879 0.000000 1.835842 7.253236 4.172821 4.203122 8.148281 4.914145 2.452037 6.256319 7.341885 6.803877 7.713911 7.203262 3.785947 7.464898 2.452710 2.794819 1.393146 2.427614 0.000000 2.802656 7.239288 5.100437 3.764243 8.370328 5.245371 1.385487 6.691845 7.534668 7.391233 7.766282 7.615071 4.396040 7.541390 2.891996 2.466638 2.466181 1.424242 1.424351 0.000000 6.907747 4.333087 5.715704 1.463359 6.116624 4.017797 5.151540 5.207378 5.101311 6.284794 4.995647 6.154313 4.442587 5.050933 3.767677 2.482081 4.908852 2.873432 5.110534 4.297223 0.000000 7.817561 2.892904 2.753202 4.589634 3.882256 2.103550 8.359626 1.109424 2.201533 2.162783 3.520846 3.492188 2.732934 2.871912 4.142154 4.921562 5.110803 6.298465 6.429194 6.984891 5.819381 0.000000 9.859883 2.130759 4.969655 5.331816 2.725073 3.396294 9.899494 2.168678 1.111321 2.812528 2.171875 3.349024 4.607609 2.696555 5.845712 6.187763 7.063603 7.574742 8.288522 8.560078 6.163989 2.445648 0.000000 9.082436 4.216269 3.903523 6.014535 2.715399 3.451110 9.805922 2.173973 2.815602 1.107006 3.342134 2.165769 4.115680 4.715328 5.570632 6.392790 6.447622 7.772683 7.799044 8.429505 7.207055 2.418661 2.634102 0.000000 7.421948 4.668033 2.450480 5.237749 3.430855 2.723829 8.369549 2.170668 3.486549 1.102863 3.931651 2.194503 2.851881 5.178850 4.235660 5.263861 4.903765 6.555495 6.250735 7.013052 6.590557 2.501117 3.814143 1.792189 0.000000 10.375842 2.624303 6.171394 5.007928 2.119516 4.066105 9.827157 3.508178 2.162713 3.925059 1.103949 3.413392 5.422723 3.954637 6.278560 6.166185 7.635018 7.408989 8.654557 8.601303 5.405209 4.334639 2.458435 4.139064 4.966609 0.000000 8.724317 2.566615 4.986694 3.451523 2.179216 2.804986 8.124990 2.863836 2.171068 3.378612 1.118978 2.779452 4.059981 3.993576 4.702693 4.527711 6.051367 5.745627 6.994335 6.908973 4.016530 3.893719 3.085648 4.053334 4.187855 1.793742 0.000000 7.820473 4.427269 3.911997 4.404580 2.172490 2.845812 7.989684 2.850289 3.358668 2.176144 2.762004 1.118044 3.470836 5.534370 4.333254 4.777736 5.301364 5.979246 6.388191 6.724850 5.455373 3.860502 4.044201 3.085934 2.494805 3.770046 2.608359 0.000000 9.147340 5.303349 4.779373 6.107715 2.115231 4.131674 9.652614 3.516523 3.931888 2.177100 3.405600 1.105032 4.734759 6.298034 5.847236 6.474488 6.686647 7.709960 7.871255 8.370333 7.165369 4.315528 4.157543 2.474513 2.553010 4.223532 3.776548 1.796012 0.000000 10.287519 4.474973 6.087661 5.836330 1.027252 4.503431 10.111495 3.925010 3.374553 3.377477 2.093764 2.108284 5.586157 5.765144 6.518516 6.672444 7.674757 7.891191 8.738921 8.879131 6.486259 4.902868 3.619445 3.612999 4.254497 2.395449 2.570813 2.573385 2.393235 0.000000 6.729878 2.442595 3.225921 1.851280 3.817245 1.028762 6.342236 2.165667 2.527357 3.311571 2.916326 3.585881 2.069819 3.245945 2.595285 2.607704 3.995129 3.986314 4.989048 5.033496 3.065463 2.855110 3.600802 4.208772 3.661747 3.761536 2.358542 3.181892 4.655060 4.541700 0.000000 8.198339 2.140753 4.193978 4.182630 5.229498 2.983292 8.133946 2.814402 2.818266 4.318051 4.212224 5.297124 3.689356 1.108238 4.519192 4.777677 5.616875 5.995692 6.668754 6.877387 5.026354 2.372786 3.165144 4.602143 4.761115 4.659552 4.356835 5.464522 6.294178 6.158666 3.014438 0.000000 9.944449 2.133905 5.547412 5.477831 5.048899 4.135711 9.819070 3.406911 2.701755 4.671677 4.053582 5.523653 5.126808 1.110313 6.119153 6.314436 7.288638 7.572748 8.387229 8.558527 6.125777 3.050162 2.460539 4.601906 5.394410 4.135969 4.562203 5.972958 6.438468 5.917297 4.134434 1.807820 0.000000 9.408963 2.060249 5.827531 4.559162 5.739202 4.168772 8.814239 4.060712 3.368020 5.550233 4.440451 6.208029 5.096022 1.101765 5.670984 5.501059 6.888825 6.579776 7.764707 7.672160 4.895716 3.921391 3.654057 5.795452 6.197285 4.486284 4.535375 6.360268 7.251307 6.513931 3.785521 1.801861 1.805080 0.000000 2.960511 6.592828 2.349991 4.558763 7.125466 3.960921 4.629515 4.984503 6.351249 5.300522 6.927836 5.994847 2.590970 6.709725 2.144893 3.408199 1.094956 3.906502 2.180042 3.465960 5.863811 4.980475 7.128865 6.177418 4.551477 7.966687 6.479771 5.401560 6.554759 7.842060 4.476245 5.810900 7.436277 7.276380 0.000000 4.971398 6.389326 5.888556 2.721821 7.844943 5.110136 2.677554 6.553555 6.958396 7.457918 6.984772 7.452913 4.811848 6.865987 3.471794 2.182684 3.906088 1.094231 3.418487 2.169112 2.531161 7.020981 8.042078 8.492483 7.395114 7.613487 5.998037 6.563779 8.339836 8.244906 4.494191 6.481120 7.960095 6.784593 5.000727 0.000000 2.558637 9.306122 6.818725 5.807394 10.373139 7.280372 1.017817 8.704094 9.607772 9.318054 9.828796 9.537895 6.316514 9.536014 4.855383 4.548636 4.039837 3.367088 2.652543 2.084657 6.140575 8.936060 10.621214 10.350264 8.827058 10.667067 8.954044 8.611754 10.208007 10.844538 7.115311 8.821383 10.547965 9.613687 4.768662 3.690351 0.000000 4.050864 8.706403 7.181208 5.053781 9.985396 7.070756 1.015196 8.540657 9.186310 9.301783 9.275275 9.370126 6.391915 9.039937 4.885724 4.080135 4.560093 2.678601 3.375029 2.099043 4.996778 8.891059 10.251178 10.357869 9.006413 9.986866 8.307317 8.416349 10.138452 10.383824 6.664022 8.487197 10.115176 8.973225 5.524862 2.471684 1.754406 0.000000 6.926175 5.214580 6.245522 2.128772 6.454355 4.657815 4.931002 5.887963 5.821634 6.777944 5.475673 6.442626 4.987521 6.064124 4.168236 2.827688 5.171327 2.882924 5.196236 4.241732 1.106768 6.602831 6.907308 7.756002 7.034847 5.888141 4.402797 5.615620 7.371902 6.683236 3.760052 6.048219 7.116520 5.955953 6.171092 2.334234 5.929285 4.667034 0.000000 6.852933 4.843302 6.154258 2.127990 7.069292 4.654585 4.894243 5.858451 5.789664 7.059634 5.883884 7.090183 4.928652 5.284916 4.109796 2.790382 5.099988 2.852577 5.129448 4.193729 1.106597 6.311607 6.807377 7.953102 7.316311 6.255708 4.978466 6.427023 8.123042 7.500257 3.755805 5.185729 6.386309 4.953059 6.091266 2.342063 5.883368 4.650451 1.813189 0.000000 7.905170 3.726890 6.089197 2.043458 5.654728 4.089164 6.250116 5.037005 4.609211 6.152833 4.405428 5.949850 4.821813 4.572039 4.457902 3.345027 5.725797 3.941369 6.084960 5.362814 1.099738 5.694947 5.614233 6.979674 6.634898 4.628450 3.482670 5.386261 6.986081 5.981969 3.063269 4.783522 5.590760 4.354413 6.599611 3.626698 7.236345 6.086108 1.806991 1.805038 0.000000 0.5023477 0.1425069 0.1272353 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= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 12598 LenP2D= 39474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.89D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1393.80312237143 -1393.62898114331 0.174141228128 -1393.95874563416 -0.329764490848 -1394.08041551604 -0.121669881880 -1394.15530878283 -0.074893266795 -1394.17212664103 -0.016817858199 -1394.17405561993 -0.001928978895 -1394.17450913734 -0.000453517416 -1394.17457137080 -0.000062233457 -1394.17457310069 -0.000001729891 -1394.17449788222 0.000075218473 -1394.17449821210 -0.000000329887 -1394.17449824479 -0.000000032682 -1394.17449849940 -0.000000254617 -1394.17449851454 -0.000000015135 -1394.17449851549 -0.000000000948 -1394.17449851560 -0.000000000116 -1394.17449851566 -0.000000000063 -1394.17449851562 0.000000000042 -1394.17449852 19 1.389243650702e+03 -7.049050568553e+03 2.378667211655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.19316039e-01 2.12734847e+00 1.47754218e+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 41 17 8 8 8 7 7 7 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 0.041812047 -0.027851522 -0.015136547 0.000823370 0.012022859 0.006016751 -0.001661429 -0.052483223 -0.043371407 -0.014260382 0.007986317 0.005745937 0.009206398 0.001574741 0.002497917 -0.012889350 0.002389520 -0.000259172 0.000914141 0.000555642 -0.003464543 0.004822717 -0.010660728 0.001400383 0.006272957 0.008967044 -0.000090699 0.002775042 -0.007132085 -0.012803156 -0.014312219 -0.003683117 -0.009310522 -0.008475053 0.000134595 -0.004473176 -0.010432679 0.043652630 0.040877460 0.006873374 0.007189415 0.005909548 0.006059733 -0.004964269 -0.003213932 0.001765748 -0.007380989 -0.003615409 -0.004150977 -0.005598590 -0.003279948 -0.000736251 -0.004138245 -0.002829224 -0.027038129 0.025655059 0.013527793 0.005317730 -0.001889265 0.002447072 -0.012731106 -0.003189301 -0.002923861 -0.000744143 0.007264485 -0.002969544 -0.000167472 0.000941033 -0.004916238 -0.001747589 0.002354476 0.001629970 -0.003860623 0.002869500 0.005207051 0.003398024 -0.003633960 -0.001223467 0.004532022 -0.000939698 -0.000570709 0.002476539 0.001470987 0.002128124 0.001796768 -0.000906105 0.003310596 -0.004743454 0.003393562 -0.002407645 0.006430544 -0.000842063 -0.002093919 0.004083032 -0.009235327 0.000680089 -0.007926582 -0.006821478 0.002123866 0.000668054 -0.006320654 0.006368956 -0.001241985 0.004457925 0.002283956 0.002345563 0.006195065 0.003646923 0.005286560 -0.008456111 -0.003578595 -0.000075356 0.010008216 0.006122934 0.003974150 0.007832227 -0.000832709 0.004003885 0.002111297 0.007174435 0.001556380 0.007100136 0.004264662 0.052483223 0.011415893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1394.19512433495 -1394.19515040062 -0.000026065672 -1394.19515020206 0.000000198557 -1394.19515051338 -0.000000311321 -1394.19515053167 -0.000000018285 -1394.19515054570 -0.000000014033 -1394.19515054617 -0.000000000472 -1394.19515054623 -0.000000000053 -1394.19515054618 0.000000000052 -1394.19515055 9 1.388398081912e+03 -7.011997930532e+03 2.360621324827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703958 -18.811562 -18.762602 -18.708315 -14.023642 -13.998387 -13.974672 -9.982827 -9.981396 -9.974575 -9.965516 -9.956866 -9.945922 -9.933774 -9.929072 -9.916411 -9.914860 -9.913635 -9.911989 -9.908015 -9.878803 -9.182866 -7.008371 -6.995102 -6.994663 -0.985321 -0.931868 -0.920197 -0.863520 -0.828851 -0.812213 -0.791346 -0.761878 -0.704315 -0.685226 -0.684206 -0.676991 -0.639543 -0.614544 -0.590413 -0.567326 -0.556629 -0.545031 -0.525116 -0.501302 -0.498592 -0.485321 -0.466382 -0.455044 -0.436435 -0.433418 -0.428193 -0.423953 -0.411923 -0.404118 -0.401730 -0.396316 -0.387014 -0.380738 -0.372274 -0.371558 -0.364366 -0.352887 -0.340876 -0.338028 -0.337013 -0.325190 -0.322310 -0.313936 -0.304741 -0.291719 -0.290488 -0.285464 -0.280391 -0.273540 -0.257999 -0.252660 -0.211334 -0.207041 -0.196498 -0.185733 -0.182412 -0.161603 -0.053573 -0.034237 -0.016759 0.023515 0.028326 0.046325 0.054452 0.071522 0.079824 0.091675 0.096354 0.107135 0.113716 0.117319 0.120121 0.124009 0.133051 0.139349 0.142145 0.149004 0.152594 0.153916 0.160422 0.163709 0.172842 0.176311 0.184681 0.186037 0.192812 0.196754 0.202298 0.205059 0.209548 0.213519 0.218176 0.227127 0.229264 0.238055 0.242674 0.246182 0.259647 0.265528 0.267494 0.275115 0.276223 0.281636 0.289833 0.306324 0.309151 0.311643 0.320338 0.325745 0.335347 0.338265 0.345265 0.349967 0.355361 0.360134 0.366034 0.373977 0.379013 0.382683 0.396547 0.397194 0.402380 0.410713 0.413652 0.424820 0.434279 0.436121 0.446023 0.460463 0.465503 0.477175 0.484258 0.495344 0.499703 0.508101 0.514338 0.530723 0.537924 0.545884 0.557759 0.562515 0.573846 0.582080 0.605383 0.626030 0.647532 0.654277 0.667978 0.675862 0.696618 0.703316 0.714336 0.738422 0.754081 0.772767 0.783656 0.811543 0.814537 0.819282 0.834538 0.854659 0.863829 0.877624 0.883992 0.889838 0.902548 0.913748 0.933001 0.940454 0.952424 0.968779 0.985718 1.001332 1.016957 1.024876 1.042364 1.043785 1.049516 1.065130 1.068450 1.075714 1.087836 1.097450 1.109777 1.131472 1.138541 1.152203 1.153828 1.164010 1.171230 1.191872 1.216420 1.231463 1.240283 1.267594 1.313656 1.336088 1.351046 1.401757 1.409484 1.445299 1.468318 1.477226 1.570972 1.742991 1.757733 1.789574 5.877888 5.914735 5.925513 8.830934 22.269202 22.472277 22.498252 22.511800 22.537586 22.594757 22.596785 22.617764 22.624932 22.658400 22.691226 22.699752 22.703777 22.791161 31.480327 31.504546 31.564481 41.540765 41.552800 41.597489 217.734165 137.016919 29.116494 29.118166 29.117869 22.046687 22.044044 22.049492 15.956956 15.956241 15.956574 15.958387 15.955078 15.958698 15.958691 15.958891 15.953611 15.957612 15.952950 15.953419 15.959106 15.956445 21.398285 20.479686 20.496870 20.498021 2.534994 2.421695 2.447483 1.853341 1.912502 1.952451 2.106520 2.223143 1.650967 1.820037 1.765983 1.499882 1.884524 1.606674 1.618990 1.539765 1.590604 1.539238 1.586583 1.563826 1.378047 1.443911 1.543640 1.338853 1.737073 1.529585 1.177933 1.415237 1.309581 1.244168 1.229901 1.351367 1.226006 1.423507 1.208104 1.348453 1.587275 1.304572 1.803691 1.423145 1.426635 1.351838 2.007112 1.616343 1.479634 1.696011 1.811726 1.639954 1.618934 2.370839 1.967830 1.755322 1.655826 2.150674 1.978780 2.337533 1.719451 1.696157 1.748109 1.710857 2.704516 1.896056 1.985726 1.724541 1.411082 1.212728 1.232312 1.330614 1.557839 1.446381 1.554507 1.439410 1.453089 1.693555 1.336428 1.362023 1.244578 1.701576 1.398214 1.428652 1.588108 1.397891 1.256250 1.655729 1.420214 1.384561 1.696253 1.431089 1.424913 1.404928 1.854076 1.448371 1.559525 1.594674 1.516864 1.426191 1.948199 1.638552 1.493294 1.704852 1.387546 1.350480 1.700371 1.389290 1.395197 1.841852 1.553219 1.578018 1.681175 1.685873 1.789011 1.797583 1.565079 1.607619 1.958547 1.627820 2.324704 2.147957 1.806486 2.165614 2.021958 1.665600 1.966420 2.167996 2.073408 2.374145 2.539148 1.782244 2.478948 2.344340 2.198493 2.469603 2.323078 2.000858 2.124028 2.007244 1.875230 2.006363 2.011439 2.401177 2.559438 1.924372 2.222537 2.029371 2.723589 2.640008 2.317278 2.878321 2.522770 2.280598 2.618371 3.002483 2.558542 2.578179 2.753167 2.490201 2.563216 2.835252 2.627748 2.731617 2.647801 2.715425 2.579258 2.881418 2.638271 3.004280 2.889534 2.875384 2.993858 2.838911 2.982187 2.839850 2.883143 2.898751 2.774291 2.825467 2.661068 2.756949 2.921863 2.780928 2.701241 2.719207 2.743855 2.794490 2.895038 2.798063 2.774915 2.792450 3.305603 2.776705 2.927683 2.958901 2.900112 2.820053 3.029858 3.036943 2.960133 2.945676 3.195230 3.133357 3.243178 3.472644 3.216248 3.559180 3.897883 5.147595 5.147740 5.354041 16.518265 16.579710 16.514332 34.868694 57.410538 57.409704 57.394152 57.406413 57.395838 57.408624 57.408920 57.399875 57.400538 57.378571 57.391173 57.389792 57.397811 57.384749 80.071176 80.073491 80.073005 105.842175 105.843762 105.843640 561.948364 1.388398081912D+03 PT3840.300S 2017-11-22T19:41:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N N N 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 -0.014697 -0.287092 -0.279445 -0.306737 -0.278293 -0.445032 -0.674514 -0.064572 -0.074915 -0.430100 -0.485531 -0.427650 0.180023 -0.518629 0.088809 0.286436 -0.341207 -0.557118 -0.448755 0.673686 -0.533377 0.248571 0.220954 0.210196 0.268559 0.230595 0.196085 0.202201 0.213102 0.260464 0.370945 0.227868 0.205906 0.227918 0.293206 0.240721 0.314629 0.304115 0.226570 0.227981 0.248123 0.00000 -13.99839 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22.62493 22.65840 22.69123 22.69975 22.70378 22.79116 31.48033 31.50455 31.56448 41.54076 41.55280 41.59749 217.73416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 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0.21161 0.25798 1.17436 0.81395 0.72580 0.76227 0.83371 0.86233 0.87166 0.10922 0.06298 0.16664 1.17441 0.81399 0.76714 0.29306 0.85684 0.87450 0.83364 -0.05753 -0.21474 -0.02391 1.17436 0.81430 0.74853 0.68830 0.98368 0.78823 0.86053 0.22850 0.10353 0.13762 0.51608 0.21978 0.51472 0.26765 0.51197 0.28001 0.50763 0.23353 0.51537 0.25233 0.51141 0.29669 0.51157 0.29047 0.51657 0.26889 0.50773 0.22554 0.47459 0.12937 0.51312 0.25965 0.51247 0.28304 0.51416 0.25883 0.50177 0.19608 0.51418 0.25269 0.48637 0.19041 0.49502 0.19545 0.51165 0.26467 0.51134 0.26258 0.51137 0.23132 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N N N 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 -0.075567 -0.289599 -0.312842 -0.336055 -0.284880 -0.441104 -0.685155 -0.079430 -0.069208 -0.414727 -0.482545 -0.420276 0.164083 -0.518194 0.098153 0.298878 -0.358209 -0.547373 -0.382914 0.682609 -0.527575 0.264136 0.217632 0.208016 0.258838 0.232298 0.191905 0.197956 0.214540 0.266728 0.396035 0.227234 0.204489 0.227010 0.302152 0.233125 0.323223 0.309533 0.223685 0.226083 0.257312 0.00000 5.74456128e-01 2.27933648e+00 1.55758878e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4601 5.7935 3.9590 7.1673 -115.5684 -125.7966 -127.3319 13.8268 7.5792 -0.9775 7.3306 -2.8976 -4.4330 13.8268 7.5792 -0.9775 81.2657 26.2470 41.0860 -16.5875 48.5534 42.7860 -31.5614 4.6060 35.5175 36.1605 -7530.9966 -1304.3045 -1472.3582 491.3077 220.7208 177.8119 -236.4405 144.2279 -267.0529 -1433.0758 -1616.8249 -448.9188 -91.0348 101.1826 83.6617 0 -1394.1951505 5.106E-9 5.535E-5 5.4500922,-2.1542948,-3.2957974,10.2799073,5.6349685,-0.7267275 C01 [X(C14H20Cl1N3O3)] 0.5744561 2.2793365 1.5575888 @ -0.000039883 0.000028742 0.000019554 0.000034604 0.000021679 -0.000011804 0.000062562 -0.000148414 0.000035315 0.000035369 -0.000014360 -0.000043392 -0.000089572 0.000006444 0.000000014 0.000032858 -0.000171459 0.000034841 0.000043568 0.000049286 0.000038807 0.000053210 0.000054241 0.000014766 -0.000049766 0.000004229 -0.000111178 -0.000067036 0.000003096 -0.000039810 0.000082959 -0.000011229 0.000062607 0.000051622 -0.000012269 -0.000011640 -0.000168744 0.000366054 -0.000085785 0.000002312 -0.000033736 0.000010317 0.000100188 -0.000078537 0.000056279 0.000100789 0.000010546 0.000013894 0.000051796 0.000016142 -0.000002188 -0.000143314 0.000005597 0.000021141 -0.000026766 -0.000016417 -0.000014305 0.000041327 -0.000013832 -0.000012643 0.000017968 0.000020817 0.000027647 -0.000006248 -0.000035236 0.000034472 -0.000010082 -0.000039975 0.000002063 -0.000008368 0.000031753 0.000002831 -0.000003971 -0.000004728 -0.000002257 -0.000007806 0.000020811 0.000007672 -0.000008743 0.000008975 -0.000007525 -0.000014592 -0.000012813 0.000000757 -0.000001449 0.000000152 -0.000001025 0.000007350 0.000012517 0.000008715 0.000024805 -0.000002166 0.000020787 -0.000028493 0.000016486 0.000019241 0.000028179 0.000012289 -0.000006027 0.000006742 -0.000016942 -0.000020383 -0.000017257 -0.000016842 -0.000006069 -0.000007314 0.000010254 -0.000013642 -0.000050614 0.000010478 -0.000000725 -0.000026422 -0.000071800 -0.000038863 -0.000007331 -0.000031221 0.000027439 -0.000006770 0.000013149 -0.000038036 0.000012332 0.000008238 0.000008137 293.6210999999998 AuxInfo=1/0/N:21,14,10,12,17,18,11,15,19,20,8,16,9,13,1,7,5,6,3,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,14.3,19.1/rA:41ClOO1ONNNCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s8;s5s9;s5s10;s3s6;s2;s13;s4s15;s15;s16;s1s17;s7s18s19;s4;s8;s9;s10;s10;s11;s11;s12;s12;s5;s6;s14;s14;s14;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000216236 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H20ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6210999999998 0 1 AuxInfo=1/0/N:21,14,10,12,17,18,11,15,19,20,8,16,9,13,1,7,5,6,3,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,14.3,19.1/rA:41ClOO1ONNNCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s8;s5s9;s5s10;s3s6;s2;s13;s4s15;s15;s16;s1s17;s7s18s19;s4;s8;s9;s10;s10;s11;s11;s12;s12;s5;s6;s14;s14;s14;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7371.inp" -scrdir="/scratch/" chk=000216236-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 000216236 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 35 16 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000070 0.103762 0.023500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.009055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1868.7833913759 258 596 258 83 83 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6210999999998 AuxInfo=1/0/N:21,14,10,12,17,18,11,15,19,20,8,16,9,13,1,7,5,6,3,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,14.3,19.1/rA:41ClOO1ONNNCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s8;s5s9;s5s10;s3s6;s2;s13;s4s15;s15;s16;s1s17;s7s18s19;s4;s8;s9;s10;s10;s11;s11;s12;s12;s5;s6;s14;s14;s14;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.969377 0.000000 5.298297 4.886972 0.000000 6.038905 3.745216 4.255218 0.000000 9.696431 3.708477 5.233472 5.316097 0.000000 6.524212 2.812458 2.325967 2.676194 3.663325 0.000000 3.042981 8.491421 6.446055 4.914173 9.657487 6.612767 0.000000 7.758039 2.523845 2.849006 4.004393 2.931264 1.472961 8.066661 0.000000 8.974701 1.473144 4.353046 4.243248 2.462524 2.456365 8.860435 1.554418 0.000000 8.143357 3.862629 3.129009 5.048458 2.460653 2.527076 8.759725 1.556091 2.539302 0.000000 9.393869 2.393655 5.125649 4.344146 1.476659 3.083744 9.034474 2.567777 1.542312 2.937915 0.000000 8.611858 4.250263 4.157199 5.097968 1.483253 3.125977 8.922325 2.562064 2.936990 1.538563 2.463596 0.000000 5.264125 4.078883 1.280287 2.981092 4.779968 1.377829 5.780471 2.496740 3.770482 3.171454 4.406382 3.907607 0.000000 9.081223 1.464572 5.018271 4.426302 4.908585 3.414598 8.778241 3.061023 2.459529 4.519946 3.746641 5.286338 4.402391 0.000000 4.139520 4.884163 2.424657 2.417515 5.840204 2.468214 4.277438 3.853729 4.889476 4.567912 5.326906 5.026653 1.509238 5.224047 0.000000 4.630657 4.816609 3.765056 1.408875 6.111026 3.015109 3.738704 4.483088 5.131851 5.368962 5.361076 5.566320 2.635334 5.289944 1.430399 0.000000 2.802838 6.235993 2.780703 3.699766 7.008072 3.722539 3.731742 4.975074 6.172854 5.482337 6.645070 6.013202 2.478917 6.442182 1.418141 2.427779 0.000000 4.116769 6.094133 4.901411 2.462140 7.409594 4.422693 2.452275 5.892110 6.510134 6.731961 6.658539 6.853395 3.909446 6.513314 2.479702 1.410570 2.811878 0.000000 1.835842 7.253236 4.172822 4.203122 8.148281 4.914145 2.452036 6.256319 7.341885 6.803877 7.713911 7.203262 3.785947 7.464898 2.452711 2.794819 1.393146 2.427613 0.000000 2.802655 7.239289 5.100437 3.764243 8.370328 5.245371 1.385487 6.691844 7.534668 7.391233 7.766282 7.615071 4.396040 7.541390 2.891996 2.466638 2.466181 1.424242 1.424351 0.000000 6.907747 4.333088 5.715704 1.463359 6.116624 4.017797 5.151540 5.207378 5.101312 6.284794 4.995647 6.154313 4.442587 5.050933 3.767677 2.482082 4.908852 2.873432 5.110534 4.297224 0.000000 7.817561 2.892905 2.753202 4.589634 3.882256 2.103549 8.359626 1.109425 2.201533 2.162783 3.520847 3.492188 2.732934 2.871911 4.142154 4.921561 5.110802 6.298464 6.429194 6.984891 5.819381 0.000000 9.859883 2.130759 4.969655 5.331816 2.725073 3.396294 9.899493 2.168678 1.111321 2.812528 2.171875 3.349025 4.607609 2.696555 5.845712 6.187763 7.063603 7.574742 8.288522 8.560078 6.163990 2.445648 0.000000 9.082437 4.216268 3.903523 6.014534 2.715399 3.451110 9.805921 2.173973 2.815601 1.107006 3.342134 2.165769 4.115681 4.715327 5.570632 6.392789 6.447621 7.772683 7.799044 8.429505 7.207055 2.418662 2.634102 0.000000 7.421948 4.668033 2.450481 5.237749 3.430855 2.723829 8.369548 2.170668 3.486549 1.102863 3.931651 2.194502 2.851881 5.178850 4.235659 5.263860 4.903765 6.555494 6.250734 7.013052 6.590557 2.501118 3.814144 1.792189 0.000000 10.375842 2.624303 6.171394 5.007927 2.119516 4.066105 9.827156 3.508178 2.162714 3.925059 1.103949 3.413392 5.422723 3.954637 6.278559 6.166184 7.635017 7.408989 8.654557 8.601303 5.405209 4.334640 2.458436 4.139064 4.966609 0.000000 8.724317 2.566615 4.986694 3.451522 2.179216 2.804985 8.124989 2.863835 2.171069 3.378612 1.118978 2.779452 4.059981 3.993576 4.702692 4.527710 6.051366 5.745627 6.994334 6.908972 4.016529 3.893719 3.085648 4.053333 4.187854 1.793742 0.000000 7.820473 4.427270 3.911997 4.404580 2.172491 2.845812 7.989684 2.850289 3.358668 2.176145 2.762004 1.118045 3.470836 5.534370 4.333253 4.777736 5.301363 5.979246 6.388191 6.724850 5.455373 3.860503 4.044202 3.085935 2.494805 3.770046 2.608359 0.000000 9.147340 5.303350 4.779373 6.107715 2.115232 4.131675 9.652613 3.516523 3.931888 2.177100 3.405601 1.105031 4.734759 6.298034 5.847236 6.474487 6.686646 7.709959 7.871254 8.370333 7.165369 4.315528 4.157543 2.474513 2.553009 4.223532 3.776548 1.796012 0.000000 10.287518 4.474973 6.087661 5.836330 1.027251 4.503430 10.111494 3.925009 3.374553 3.377477 2.093764 2.108284 5.586156 5.765143 6.518515 6.672443 7.674756 7.891191 8.738920 8.879130 6.486259 4.902868 3.619445 3.612999 4.254497 2.395449 2.570813 2.573385 2.393235 0.000000 6.729878 2.442595 3.225921 1.851280 3.817244 1.028761 6.342236 2.165666 2.527357 3.311571 2.916325 3.585881 2.069819 3.245945 2.595285 2.607704 3.995129 3.986315 4.989049 5.033496 3.065464 2.855110 3.600801 4.208771 3.661747 3.761535 2.358541 3.181892 4.655059 4.541700 0.000000 8.198340 2.140753 4.193977 4.182630 5.229498 2.983291 8.133946 2.814401 2.818266 4.318050 4.212224 5.297124 3.689356 1.108238 4.519192 4.777676 5.616875 5.995692 6.668755 6.877387 5.026354 2.372785 3.165143 4.602142 4.761115 4.659552 4.356835 5.464522 6.294178 6.158665 3.014438 0.000000 9.944450 2.133905 5.547412 5.477831 5.048899 4.135711 9.819070 3.406911 2.701755 4.671677 4.053583 5.523654 5.126809 1.110313 6.119153 6.314436 7.288638 7.572748 8.387230 8.558527 6.125777 3.050162 2.460540 4.601906 5.394410 4.135970 4.562203 5.972959 6.438469 5.917297 4.134434 1.807820 0.000000 9.408964 2.060249 5.827531 4.559162 5.739202 4.168772 8.814239 4.060712 3.368020 5.550233 4.440451 6.208029 5.096023 1.101765 5.670984 5.501059 6.888826 6.579776 7.764708 7.672160 4.895716 3.921391 3.654057 5.795452 6.197286 4.486284 4.535374 6.360268 7.251307 6.513930 3.785521 1.801862 1.805080 0.000000 2.960511 6.592829 2.349991 4.558763 7.125466 3.960921 4.629515 4.984503 6.351249 5.300521 6.927836 5.994846 2.590969 6.709725 2.144893 3.408198 1.094956 3.906502 2.180042 3.465960 5.863811 4.980474 7.128865 6.177417 4.551476 7.966687 6.479770 5.401560 6.554759 7.842060 4.476245 5.810900 7.436278 7.276380 0.000000 4.971398 6.389326 5.888555 2.721821 7.844942 5.110135 2.677554 6.553554 6.958396 7.457917 6.984771 7.452912 4.811847 6.865986 3.471793 2.182684 3.906087 1.094231 3.418487 2.169113 2.531161 7.020980 8.042077 8.492482 7.395113 7.613487 5.998036 6.563778 8.339835 8.244905 4.494190 6.481119 7.960094 6.784592 5.000727 0.000000 2.558637 9.306123 6.818725 5.807394 10.373139 7.280373 1.017817 8.704093 9.607772 9.318054 9.828796 9.537895 6.316514 9.536014 4.855384 4.548637 4.039837 3.367088 2.652543 2.084657 6.140576 8.936060 10.621214 10.350265 8.827058 10.667067 8.954044 8.611754 10.208008 10.844538 7.115312 8.821383 10.547965 9.613687 4.768663 3.690351 0.000000 4.050864 8.706403 7.181208 5.053780 9.985395 7.070756 1.015196 8.540656 9.186310 9.301783 9.275275 9.370126 6.391914 9.039936 4.885724 4.080135 4.560093 2.678601 3.375028 2.099042 4.996778 8.891058 10.251177 10.357868 9.006412 9.986865 8.307316 8.416349 10.138451 10.383823 6.664022 8.487197 10.115176 8.973225 5.524862 2.471684 1.754406 0.000000 6.926175 5.214581 6.245522 2.128772 6.454355 4.657815 4.931002 5.887962 5.821635 6.777944 5.475673 6.442626 4.987522 6.064124 4.168236 2.827689 5.171327 2.882924 5.196236 4.241732 1.106768 6.602831 6.907309 7.756002 7.034847 5.888141 4.402797 5.615620 7.371902 6.683235 3.760052 6.048220 7.116520 5.955953 6.171093 2.334234 5.929286 4.667033 0.000000 6.852932 4.843302 6.154258 2.127990 7.069292 4.654585 4.894242 5.858451 5.789665 7.059634 5.883885 7.090184 4.928652 5.284916 4.109796 2.790382 5.099987 2.852577 5.129448 4.193729 1.106597 6.311607 6.807377 7.953102 7.316311 6.255708 4.978466 6.427023 8.123042 7.500257 3.755805 5.185730 6.386309 4.953059 6.091266 2.342062 5.883367 4.650450 1.813190 0.000000 7.905170 3.726891 6.089197 2.043458 5.654728 4.089164 6.250116 5.037005 4.609212 6.152833 4.405428 5.949851 4.821814 4.572039 4.457901 3.345027 5.725797 3.941369 6.084960 5.362815 1.099738 5.694948 5.614233 6.979674 6.634897 4.628450 3.482670 5.386261 6.986082 5.981968 3.063270 4.783522 5.590760 4.354414 6.599611 3.626698 7.236345 6.086107 1.806991 1.805038 0.000000 C14H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6210999999998 AuxInfo=1/0/N:21,14,10,12,17,18,11,15,19,20,8,16,9,13,1,7,5,6,3,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.3,14.3,19.1/rA:41ClOO1ONNNCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s8;s5s9;s5s10;s3s6;s2;s13;s4s15;s15;s16;s1s17;s7s18s19;s4;s8;s9;s10;s10;s11;s11;s12;s12;s5;s6;s14;s14;s14;s17;s18;s7;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5023478 0.1425069 0.1272353 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 12598 LenP2D= 39474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.89D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1393.83453824044 -1393.14799629081 0.686541949628 -1393.83545767362 -0.687461382807 -1394.16831602608 -0.332858352464 -1394.17134332345 -0.003027297368 -1394.19403594236 -0.022692618909 -1394.19495929625 -0.000923353888 -1394.19503845157 -0.000079155328 -1394.19505966654 -0.000021214963 -1394.19520404135 -0.000144374809 -1394.19520301267 0.000001028677 -1394.19520488052 -0.000001867855 -1394.19520499744 -0.000000116911 -1394.19520511819 -0.000000120753 -1394.19520512321 -0.000000005025 -1394.19520512406 -0.000000000851 -1394.19520512409 -0.000000000030 -1394.19520512408 0.000000000011 -1394.19520512 18 1.388397886103e+03 -7.011997488807e+03 2.360621006204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863125. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 5.27D+02 1.48D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.43D+02 2.84D+00. 123 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 5.46D-01 7.84D-02. 123 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 3.71D-04 2.63D-03. 87 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 6.66D-08 2.29D-05. 9 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 6.19D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.04D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 590 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.026 -0.211 196.735 -3.073 -12.278 132.117 466.641 0.846 380.091 -13.343 -51.581 208.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4062.600S 2017-11-22T20:07:09.000+01:00 -100.70396 -18.81158 -18.76260 -18.70832 -14.02364 -13.99841 -13.97467 -9.98283 -9.98141 -9.97458 -9.96551 -9.95687 -9.94592 -9.93377 -9.92908 -9.91643 -9.91485 -9.91364 -9.91199 -9.90801 -9.87880 -9.18287 -7.00837 -6.99510 -6.99467 -0.98533 -0.93187 -0.92020 -0.86352 -0.82885 -0.81221 -0.79135 -0.76188 -0.70432 -0.68523 -0.68421 -0.67699 -0.63955 -0.61454 -0.59041 -0.56733 -0.55663 -0.54503 -0.52512 -0.50131 -0.49860 -0.48532 -0.46638 -0.45504 -0.43644 -0.43342 -0.42820 -0.42395 -0.41192 -0.40412 -0.40173 -0.39632 -0.38701 -0.38074 -0.37227 -0.37156 -0.36437 -0.35289 -0.34088 -0.33803 -0.33702 -0.32519 -0.32232 -0.31394 -0.30474 -0.29172 -0.29049 -0.28546 -0.28039 -0.27355 -0.25800 -0.25266 -0.21134 -0.20704 -0.19651 -0.18574 -0.18242 -0.16160 -0.05358 -0.03425 -0.01676 0.02350 0.02832 0.04633 0.05445 0.07152 0.07982 0.09168 0.09635 0.10713 0.11371 0.11732 0.12012 0.12401 0.13305 0.13936 0.14215 0.14900 0.15259 0.15392 0.16042 0.16372 0.17284 0.17631 0.18468 0.18605 0.19281 0.19676 0.20228 0.20506 0.20955 0.21354 0.21818 0.22713 0.22926 0.23805 0.24265 0.24617 0.25966 0.26554 0.26752 0.27514 0.27623 0.28166 0.28986 0.30630 0.30911 0.31165 0.32031 0.32575 0.33534 0.33827 0.34528 0.34997 0.35536 0.36010 0.36605 0.37398 0.37902 0.38269 0.39656 0.39723 0.40235 0.41072 0.41366 0.42480 0.43428 0.43609 0.44602 0.46045 0.46551 0.47717 0.48426 0.49534 0.49970 0.50808 0.51430 0.53070 0.53792 0.54587 0.55775 0.56252 0.57384 0.58206 0.60538 0.62600 0.64756 0.65425 0.66796 0.67586 0.69660 0.70330 0.71433 0.73842 0.75408 0.77277 0.78367 0.81153 0.81452 0.81928 0.83453 0.85465 0.86380 0.87762 0.88400 0.88985 0.90255 0.91373 0.93299 0.94045 0.95244 0.96878 0.98571 1.00132 1.01699 1.02492 1.04236 1.04379 1.04951 1.06513 1.06847 1.07572 1.08784 1.09745 1.10975 1.13144 1.13854 1.15218 1.15386 1.16401 1.17124 1.19184 1.21640 1.23145 1.24031 1.26758 1.31366 1.33607 1.35105 1.40174 1.40948 1.44530 1.46831 1.47722 1.57095 1.74298 1.75773 1.78954 5.87793 5.91474 5.92554 8.83094 22.26919 22.47228 22.49825 22.51180 22.53759 22.59475 22.59678 22.61776 22.62493 22.65840 22.69122 22.69975 22.70377 22.79116 31.48033 31.50455 31.56446 41.54075 41.55280 41.59749 217.73417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N N N 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 -0.075526 -0.289590 -0.312800 -0.336009 -0.284839 -0.441203 -0.685138 -0.079548 -0.069328 -0.414588 -0.482443 -0.420408 0.164098 -0.518014 0.098107 0.298552 -0.358076 -0.547097 -0.383062 0.682675 -0.527570 0.264155 0.217652 0.208006 0.258823 0.232266 0.191903 0.198013 0.214535 0.266723 0.396071 0.227187 0.204459 0.226943 0.302116 0.233125 0.323218 0.309530 0.223684 0.226079 0.257323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N N N C C C C C C C C C C C C C C -0.075526 -0.289590 -0.312800 -0.336009 -0.018116 -0.045132 -0.052390 0.184607 0.148324 0.052241 -0.058275 -0.007861 0.164098 0.140574 0.098107 0.298552 -0.055960 -0.313972 -0.383062 0.682675 0.179516 0.00000 3.72237330e-01 2.68310063e+00 -7.83328428e-01 2.77026232e+02 -2.11342252e-01 1.96735475e+02 -3.07286981e+00 -1.22784060e+01 1.32116863e+02 -4.7666 0.0016 0.0019 0.0022 4.7162 7.2143 17.3461 32.8666 56.6196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9375 32.8230 56.6143 59.0627 68.5396 92.7367 97.8372 131.4767 142.5788 156.7013 181.9531 195.0462 204.5149 216.0188 223.2842 252.5257 256.3572 271.0746 294.2637 318.5547 333.6319 349.7979 372.2403 382.9828 397.7500 403.4623 442.9471 446.7546 452.1010 480.1712 490.8068 548.9382 578.4912 594.1004 627.6888 647.0149 652.0342 697.1588 707.3316 713.5813 720.2955 749.5884 797.9723 832.8496 848.6749 856.8172 904.8998 916.7831 943.0470 953.7968 961.6194 1004.7155 1020.4381 1024.6572 1048.2665 1053.5949 1079.5206 1105.5998 1109.5682 1114.7222 1119.2643 1133.3095 1153.9827 1158.7688 1163.9677 1173.6205 1179.5640 1220.5713 1244.5419 1250.1380 1262.8781 1278.6653 1301.0746 1315.7169 1321.4240 1333.0459 1340.6808 1362.1988 1383.8157 1389.7867 1418.7115 1435.1030 1446.6752 1447.8905 1458.8536 1459.9646 1469.2065 1469.9437 1472.7956 1477.1655 1478.7126 1499.9987 1517.9647 1549.3315 1588.1847 1618.3814 1641.7016 2866.6744 2879.8558 2940.3220 2964.0412 2966.8330 2976.7443 3005.9429 3023.7215 3042.3549 3053.0111 3059.1912 3083.1711 3099.4699 3129.0965 3153.1597 3157.4376 3420.7891 3461.0234 3548.5924 3697.8159 5.2909 4.4443 4.5929 4.9217 4.1659 5.7614 3.6240 2.7240 3.0546 5.7492 2.4249 3.0903 1.9379 1.8013 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