Gaussian 09 GINC-KIMIK2131 CBGUSER 000023507 EM64L-G09RevD.01 27-Apr-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 234.14339999999987 0 1 AuxInfo=1/0/N:9,10,18,15,16,13,14,6,7,11,12,8,17,5,4,1,2,3/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1/rA:35OOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s2;s6;s7;s8;s3s11;s11;s12;s13;s14s15;s3s4s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8138.inp" -scrdir="/scratch/" chk=000023507.chk nprocshared=8 mem=31GB #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 000023507 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 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 18 18 18 6 8 7 8 12 17 17 17 18 32 7 9 19 10 20 11 21 22 23 24 25 26 27 12 13 14 15 28 16 29 16 30 31 33 34 35 1.4326 1.4365 1.4314 1.4359 1.3625 1.4077 1.2275 1.3797 1.4443 1.0153 1.5162 1.5156 1.0969 1.5153 1.0972 1.5076 1.096 1.0936 1.0955 1.0952 1.0952 1.0936 1.0955 1.3977 1.3976 1.3948 1.3948 1.0867 1.3949 1.0866 1.3948 1.0861 1.0861 1.0927 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 12 17 17 18 1 1 1 7 7 9 2 2 2 6 6 10 1 1 1 2 2 11 6 6 6 22 22 23 7 7 7 25 25 26 8 8 12 3 3 11 11 11 15 12 12 16 13 13 16 14 14 15 3 3 4 5 5 5 33 33 34 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 8 17 18 32 32 7 9 19 9 19 19 6 10 20 10 20 20 2 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 13 13 11 14 14 15 28 28 16 29 29 16 30 30 15 31 31 4 5 5 33 34 35 34 35 35 104.9318 104.155 114.8946 123.5594 118.2152 118.2253 103.1494 110.1164 107.2587 114.3192 111.4409 110.1287 102.7505 110.137 107.4029 114.3184 111.5104 110.2709 109.9148 109.9851 108.0217 111.4031 106.7692 110.6436 111.4719 111.0424 110.2541 108.7765 108.6262 106.5112 110.262 111.4747 111.0447 108.6196 106.5014 108.7791 120.9324 119.4537 119.6139 120.5815 119.2299 120.1886 120.1963 121.3447 118.4556 119.9976 120.4127 119.5897 119.9966 120.0194 119.9837 120.0069 119.9957 119.9974 123.6988 110.6965 125.6046 108.1833 108.1694 111.4257 109.3039 109.8584 109.8486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 8 8 8 7 7 7 17 17 12 12 18 18 32 32 17 17 17 32 32 32 1 1 1 9 9 9 19 19 19 1 1 1 7 7 7 19 19 19 2 2 2 6 6 6 20 20 20 1 1 2 2 21 21 8 8 13 13 8 8 12 12 3 3 11 11 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 8 8 8 7 7 7 8 8 8 12 12 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 9 19 2 11 21 6 10 20 1 11 21 11 14 4 5 3 4 3 4 33 34 35 33 34 35 2 10 20 2 10 20 2 10 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 3 14 3 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 28.4669 150.8753 -89.2861 -8.2309 114.7776 -124.3708 33.568 155.755 -84.1358 -16.8679 -139.0384 100.058 -89.9973 90.0007 -0.124 179.9998 179.9976 0.1242 -0.085 -179.9583 -121.02 120.6849 -0.1569 59.0625 -59.2325 179.9256 -39.1304 -158.4446 75.628 -158.6786 82.0071 -43.9203 75.6457 -43.6685 -169.5959 -179.4165 -57.9553 59.8545 -63.8608 57.6004 175.4102 62.4999 -176.0389 -58.2291 60.1411 -179.1311 -57.663 175.2076 -64.0645 57.4036 -58.2198 62.5081 -176.0238 88.1716 -91.7765 -149.6984 30.3535 -31.0902 148.9617 0.0604 -179.9376 -179.9916 0.0104 179.9427 0.6222 -0.0061 -179.3266 -179.9994 0.0204 -0.0014 -179.9816 -0.0073 -179.838 179.3327 -0.4981 -0.012 179.9677 179.9683 -0.0519 0.0163 -179.9634 179.8471 -0.1326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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= 10153 NPrTT= 51789 LenC2= 9171 LenP2D= 29694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.19D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00120 0.00359 0.00503 0.00509 0.00568 0.00812 0.01038 0.01221 0.01572 0.01853 0.02070 0.02142 0.02148 0.02156 0.02169 0.02200 0.02253 0.03113 0.03850 0.04190 0.04539 0.04944 0.05692 0.05722 0.05758 0.05767 0.06431 0.06738 0.07410 0.07440 0.07863 0.08701 0.08827 0.09492 0.13270 0.15239 0.15496 0.15731 0.15875 0.15954 0.15993 0.15996 0.16003 0.16009 0.16021 0.16037 0.16062 0.16080 0.16257 0.16288 0.16761 0.18835 0.20598 0.21884 0.22037 0.22227 0.23052 0.24054 0.24624 0.25163 0.26524 0.27323 0.29075 0.30809 0.31014 0.31316 0.33546 0.33996 0.34122 0.34183 0.34196 0.34220 0.34227 0.34384 0.34399 0.34440 0.34537 0.34781 0.34921 0.35255 0.35272 0.35424 0.36148 0.36970 0.37653 0.39075 0.39609 0.41609 0.42521 0.44837 0.45175 0.46212 0.46437 0.47064 0.47988 0.49302 0.57885 0.91019 RFO step: Lambda=-1.03930930D-08. 1 2 0.00096213 0.00000061 0.00000033 0.00000011 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 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 2.81057 2.80364 2.82247 2.78578 2.68383 2.69406 2.37019 2.59467 2.76692 1.92905 2.92278 2.88167 2.10004 2.88628 2.09812 2.88211 2.08537 2.08864 2.08667 2.08468 2.08488 2.08941 2.08719 2.68759 2.66731 2.66908 2.67100 2.06719 2.67198 2.06127 2.66808 2.06964 2.07059 2.08925 2.08933 2.08143 1.83950 1.88797 2.17510 2.13196 2.04006 2.10994 1.78182 1.88993 1.90701 2.02352 1.91017 1.94236 1.80187 1.89977 1.88733 2.02303 1.90786 1.93546 1.85658 1.96226 1.83988 1.92989 1.92254 1.94868 1.92921 1.92872 1.92803 1.89921 1.88662 1.89098 1.92738 1.92657 1.93480 1.88561 1.89106 1.89721 2.08530 2.13208 2.06574 1.98100 2.17798 2.12400 2.10993 2.05779 2.11525 2.06987 2.09480 2.11849 2.08826 2.09517 2.09971 2.10833 2.07665 2.09816 2.20532 1.86120 2.21653 1.94101 1.94128 1.88621 1.90110 1.89839 1.89482 0.65980 2.80330 -1.36160 -0.45800 1.65676 -2.49953 0.34526 2.50401 -1.67510 0.05706 -2.07831 2.04264 -2.87763 0.28582 -0.25564 2.90272 3.09630 -0.02838 -0.09813 3.06038 -2.10424 2.05664 -0.02169 1.09227 -1.03003 -3.10837 -0.61150 -2.68670 1.39416 -2.66143 1.54656 -0.65577 1.40760 -0.66760 -2.86993 -3.11916 -1.01568 1.07673 -1.13024 0.97323 3.06565 1.06771 -3.11200 -1.01959 1.00375 3.08768 -1.09229 3.02446 -1.17479 0.92843 -1.07041 1.01352 3.11674 1.20320 -1.95100 -3.00774 0.12125 -0.86061 2.26837 0.02535 -3.13735 -3.10412 0.01637 3.13118 -0.03266 -0.02288 3.09646 3.11963 -0.02902 0.00160 3.13614 0.01151 -3.14075 -3.10710 0.02382 -0.01352 3.13831 3.13523 0.00388 0.00716 3.13838 -3.12374 0.00749 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00011 -0.00015 0.00005 -0.00008 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00006 0.00000 0.00004 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00003 -0.00003 -0.00044 -0.00044 -0.00046 -0.00035 -0.00036 -0.00038 -0.00028 -0.00029 -0.00031 0.00018 0.00012 0.00022 0.00016 0.00022 0.00016 -0.00031 -0.00005 -0.00025 0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00030 0.00046 0.00001 0.00017 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00018 -0.00017 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00004 0.00008 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00007 -0.00001 0.00002 -0.00003 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0.00076 0.00080 -0.00002 -0.00003 -0.00002 0.00008 0.00008 0.00009 -0.00003 -0.00003 -0.00002 -0.00046 -0.00048 -0.00052 -0.00033 -0.00035 -0.00039 -0.00029 -0.00031 -0.00035 0.00007 0.00006 0.00010 0.00010 0.00019 0.00019 -0.00028 0.00001 -0.00027 0.00001 0.00004 -0.00009 0.00003 -0.00010 0.00026 0.00053 -0.00006 0.00021 -0.00003 -0.00006 0.00011 0.00007 0.00006 0.00009 -0.00021 -0.00018 -0.00002 -0.00005 0.00001 -0.00002 2.81048 2.80368 2.82261 2.78563 2.68385 2.69394 2.37023 2.59469 2.76692 1.92906 2.92281 2.88172 2.10005 2.88633 2.09809 2.88217 2.08536 2.08864 2.08667 2.08468 2.08488 2.08943 2.08719 2.68756 2.66732 2.66907 2.67101 2.06719 2.67198 2.06129 2.66809 2.06964 2.07059 2.08924 2.08935 2.08143 1.83940 1.88805 2.17514 2.13194 2.04006 2.10995 1.78194 1.88995 1.90704 2.02342 1.91020 1.94229 1.80198 1.89987 1.88716 2.02291 1.90798 1.93542 1.85655 1.96221 1.83983 1.93005 1.92254 1.94864 1.92919 1.92871 1.92802 1.89922 1.88662 1.89099 1.92738 1.92654 1.93482 1.88561 1.89110 1.89718 2.08533 2.13208 2.06571 1.98100 2.17794 2.12403 2.10994 2.05779 2.11523 2.06987 2.09479 2.11850 2.08826 2.09517 2.09971 2.10832 2.07666 2.09816 2.20535 1.86119 2.21651 1.94096 1.94130 1.88621 1.90111 1.89842 1.89482 0.65990 2.80337 -1.36160 -0.45898 1.65595 -2.50046 0.34384 2.50256 -1.67664 0.05855 -2.07684 2.04405 -2.87788 0.28528 -0.25591 2.90251 3.09650 -0.02812 -0.09816 3.06040 -2.10513 2.05576 -0.02258 1.09162 -1.03068 -3.10901 -0.61072 -2.68604 1.39486 -2.66070 1.54716 -0.65512 1.40849 -0.66684 -2.86912 -3.11918 -1.01571 1.07672 -1.13016 0.97332 3.06574 1.06768 -3.11203 -1.01961 1.00329 3.08720 -1.09281 3.02413 -1.17514 0.92804 -1.07070 1.01321 3.11639 1.20327 -1.95094 -3.00764 0.12135 -0.86042 2.26856 0.02507 -3.13734 -3.10439 0.01638 3.13122 -0.03275 -0.02285 3.09637 3.11988 -0.02850 0.00154 3.13634 0.01148 -3.14081 -3.10699 0.02390 -0.01345 3.13841 3.13503 0.00370 0.00713 3.13834 -3.12373 0.00747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004078 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.441212e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 18 18 18 6 8 7 8 12 17 17 17 18 32 7 9 19 10 20 11 21 22 23 24 25 26 27 12 13 14 15 28 16 29 16 30 31 33 34 35 1.4873 1.4836 1.4936 1.4742 1.4202 1.4256 1.2543 1.373 1.4642 1.0208 1.5467 1.5249 1.1113 1.5274 1.1103 1.5251 1.1035 1.1053 1.1042 1.1032 1.1033 1.1057 1.1045 1.4222 1.4115 1.4124 1.4134 1.0939 1.414 1.0908 1.4119 1.0952 1.0957 1.1056 1.1056 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 12 17 17 18 1 1 1 7 7 9 2 2 2 6 6 10 1 1 1 2 2 11 6 6 6 22 22 23 7 7 7 25 25 26 8 8 12 3 3 11 11 11 15 12 12 16 13 13 16 14 14 15 3 3 4 5 5 5 33 33 34 1 2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 8 17 18 32 32 7 9 19 9 19 19 6 10 20 10 20 20 2 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 13 13 11 14 14 15 28 28 16 29 29 16 30 30 15 31 31 4 5 5 33 34 35 34 35 35 105.3954 108.1725 124.624 122.1521 116.887 120.8905 102.0909 108.2852 109.2639 115.9391 109.4449 111.2888 103.2393 108.8489 108.1358 115.9113 109.3122 110.8936 106.3744 112.429 105.4171 110.5744 110.1536 111.6512 110.5353 110.5073 110.468 108.8169 108.0953 108.345 110.4307 110.384 110.8558 108.0374 108.3497 108.7023 119.479 122.1591 118.3581 113.5027 124.789 121.6961 120.89 117.9025 121.1949 118.595 120.023 121.3807 119.6483 120.0442 120.3047 120.7985 118.9831 120.2158 126.3557 106.6388 126.9977 111.2116 111.2272 108.0718 108.9251 108.7697 108.5654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 8 8 8 7 7 7 17 17 12 12 18 18 32 32 17 17 17 32 32 32 1 1 1 9 9 9 19 19 19 1 1 1 7 7 7 19 19 19 2 2 2 6 6 6 20 20 20 1 1 2 2 21 21 8 8 13 13 8 8 12 12 3 3 11 11 11 11 28 28 12 12 29 29 13 13 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 8 8 8 7 7 7 8 8 8 12 12 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 9 19 2 11 21 6 10 20 1 11 21 11 14 4 5 3 4 3 4 33 34 35 33 34 35 2 10 20 2 10 20 2 10 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 3 14 3 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 37.8036 160.6174 -78.0142 -26.2417 94.9255 -143.2125 19.7817 143.4693 -95.9761 3.2691 -119.0785 117.0345 -164.8763 16.3764 -14.6473 166.3138 177.4047 -1.6261 -5.6225 175.3466 -120.5638 117.837 -1.2429 62.5826 -59.0166 -178.0965 -35.0363 -153.9366 79.8793 -152.4885 88.6112 -37.5728 80.6497 -38.2506 -164.4347 -178.7146 -58.1943 61.6922 -64.7581 55.7622 175.6487 61.1751 -178.3046 -58.4181 57.5106 176.9112 -62.5835 173.289 -67.3105 53.1949 -61.3301 58.0705 178.5759 68.9381 -111.7841 -172.3308 6.9469 -49.3095 129.9683 1.4523 -179.7568 -177.8529 0.938 179.4034 -1.8713 -1.3111 177.4143 178.7414 -1.6628 0.0915 179.6874 0.6595 -179.9519 -178.0236 1.365 -0.7744 179.8122 179.6355 0.2221 0.41 179.8162 -178.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:9,10,18,15,16,13,14,6,7,11,12,8,17,5,4,1,2,3/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1/rA:35OOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s2;s6;s7;s8;s3s11;s11;s12;s13;s14s15;s3s4s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351744 0.000000 3.411110 4.179910 0.000000 3.266505 5.081656 2.325047 0.000000 4.240607 5.714367 2.293075 2.320004 0.000000 1.432635 2.303408 4.781594 4.577422 5.642489 0.000000 2.310746 1.431393 5.096357 5.527782 6.211990 1.516186 0.000000 1.436531 1.435915 2.868346 3.675595 4.337652 2.275223 2.261857 0.000000 2.417207 3.671773 5.768441 5.170392 6.101890 1.515566 2.547231 3.578279 0.000000 3.676649 2.416260 6.457116 6.865816 7.705314 2.546968 1.515267 3.589415 3.305328 0.000000 2.411811 2.432007 2.397426 3.311089 4.378339 3.309706 3.506598 1.507594 4.685890 4.573094 0.000000 3.246363 3.681728 1.362484 2.670940 3.532556 4.431888 4.744054 2.528375 5.646195 5.921390 1.397700 0.000000 3.258640 2.802198 3.665942 4.303946 5.688891 3.692226 3.840625 2.509598 5.152921 4.490710 1.397562 2.416046 0.000000 4.474158 4.805043 2.378657 3.296381 4.354582 5.563074 5.924584 3.808456 6.805286 6.956303 2.420713 1.394848 2.789722 0.000000 4.483104 4.169604 4.152202 4.717689 6.232734 4.993900 5.229257 3.796023 6.401987 5.787389 2.420662 2.789801 1.394819 2.416017 0.000000 4.979625 5.000303 3.653749 4.292615 5.669718 5.796135 6.125291 4.302581 7.131840 6.899605 2.795070 2.415949 2.415837 1.394883 1.394797 0.000000 3.383893 4.866537 1.407714 1.227494 1.379734 4.808454 5.468783 3.436659 5.491562 6.894672 3.191659 2.335118 4.419810 3.172018 4.913637 4.405287 0.000000 5.006748 6.796512 3.675850 2.900090 1.444329 6.314367 7.069261 5.427862 6.463213 8.560764 5.575954 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7.895389 2.605679 1.527356 3.645759 3.460825 0.000000 2.500771 2.465660 2.377127 4.375556 4.550379 3.231739 3.486055 1.525148 4.640157 4.360644 0.000000 3.159643 3.788014 1.420223 2.993173 3.602599 4.190704 4.737127 2.546290 5.400001 5.715397 1.422212 0.000000 3.550297 2.804947 3.680019 5.369592 5.887722 3.782050 3.786678 2.570992 5.271387 4.166097 1.411477 2.433501 0.000000 4.463745 4.936955 2.510170 2.925274 4.371758 5.326828 5.897146 3.859324 6.538264 6.675117 2.475571 1.412414 2.835096 0.000000 4.743075 4.216410 4.228435 5.343666 6.398803 4.999814 5.150498 3.868647 6.423437 5.387501 2.457342 2.813052 1.413434 2.457034 0.000000 5.103960 5.092294 3.768820 4.288709 5.753555 5.649026 6.051532 4.361337 6.970885 6.518923 2.836578 2.430195 2.442451 1.413953 1.411885 0.000000 4.104455 5.586577 1.425634 1.254252 1.373042 5.456334 6.301213 4.118379 6.174534 7.566127 3.722496 2.519983 4.932123 3.054272 5.235831 4.457536 0.000000 5.558507 7.396886 3.652599 2.916917 1.464189 6.917428 7.869925 5.958991 7.174483 9.280319 5.984354 4.947503 7.292153 5.510581 7.698933 6.914294 2.483714 0.000000 2.130163 2.796155 4.482022 6.320782 5.940063 1.111293 2.184385 2.752434 2.188808 2.720594 3.085601 4.026108 3.328929 4.935730 4.368918 5.061320 5.554089 7.231210 0.000000 2.762189 2.120350 5.476649 7.789167 6.695689 2.181911 1.110279 2.944141 2.713235 2.185198 4.277595 5.437719 4.751114 6.700473 6.145753 6.985015 6.707364 8.008210 3.086622 0.000000 2.071088 2.124131 2.571896 4.950640 4.094867 3.216834 3.131576 1.103529 4.334034 4.468269 2.187645 2.803102 3.355004 4.165607 4.554314 4.868699 3.884254 5.520438 3.779075 3.346487 0.000000 3.413065 4.273469 6.297489 8.131493 7.149430 2.174723 2.912343 4.502344 1.105260 3.281324 5.377801 6.251902 5.782417 7.310758 6.901500 7.581270 7.203537 8.249046 2.544476 3.031850 5.232664 0.000000 2.679761 3.940732 5.503569 7.435062 6.033410 2.173580 2.843364 3.891566 1.104216 3.888057 5.089449 5.819678 5.872076 7.074728 7.111758 7.629090 6.349080 7.088720 3.105320 2.512440 4.282340 1.796717 0.000000 2.707360 4.496770 5.166092 6.723799 5.673685 2.172289 3.544429 4.121030 1.103163 4.409533 4.860204 5.362070 5.578263 6.408567 6.583577 6.940906 5.824273 6.653701 2.524818 3.744402 4.742725 1.787732 1.789707 0.000000 4.472182 2.689428 6.803938 9.059740 8.512806 3.544105 2.174041 4.098350 4.420754 1.103269 4.832996 6.239902 4.538270 7.188880 5.753453 6.965306 8.173628 9.925962 3.740611 2.538645 4.767652 4.260979 4.678487 5.418553 0.000000 4.271077 3.425486 7.017535 9.151846 8.485089 2.932013 2.175258 4.490411 3.297398 1.105670 5.273805 6.565403 5.137858 7.536746 6.312461 7.409520 8.256995 9.810785 3.074129 2.518304 5.297360 2.787145 3.719176 4.266104 1.787494 0.000000 3.941741 2.737640 6.165981 8.200170 7.960796 2.832261 2.180342 3.755976 3.862778 1.104494 4.075191 5.410436 3.590351 6.180632 4.645262 5.841222 7.459572 9.356311 2.500054 3.106138 4.722220 3.682247 4.517836 4.634447 1.790070 1.795988 0.000000 3.742976 2.381843 4.528323 6.393252 6.692186 3.630713 3.269368 2.754600 5.133187 3.341468 2.152679 3.416529 1.093911 3.928391 2.190005 3.442435 5.855446 8.128901 3.216404 4.257873 3.603996 5.486916 5.720842 5.626474 3.584534 4.360377 2.737933 0.000000 5.188637 5.909880 2.777548 2.230983 4.156619 6.163202 6.843313 4.720079 7.257608 7.697064 3.458499 2.174029 3.925781 1.090776 3.451512 2.189814 2.784107 5.071490 5.805383 7.592187 4.885571 8.082331 7.757236 7.005026 8.237638 8.527259 7.224621 5.018918 0.000000 5.627530 4.835434 5.323006 6.362043 7.491453 5.675277 5.692998 4.748006 7.092832 5.648409 3.446660 3.908224 2.178841 3.448722 1.095207 2.180235 6.316796 8.781620 4.953166 6.726672 5.478718 7.436749 7.836342 7.305926 5.925232 6.549193 4.783994 2.528491 4.358430 0.000000 6.163974 6.158048 4.668433 4.729790 6.492816 6.671478 7.098718 5.456955 7.958809 7.476511 3.932277 3.420956 3.438095 2.168237 2.179700 1.095708 5.144380 7.529306 6.011734 8.055246 5.942843 8.532705 8.658753 7.870617 7.910427 8.348336 6.724379 4.355108 2.513023 2.515958 0.000000 3.563337 5.338547 2.291292 3.218042 1.020810 4.988279 5.791694 3.960183 5.358060 7.248401 4.332897 3.680583 5.730830 4.715025 6.453868 6.022048 2.048172 2.172697 5.467116 5.870359 3.473112 6.460064 5.200875 5.066631 7.842520 7.798326 7.433301 6.405463 4.720209 7.541967 6.876811 0.000000 6.147457 7.838772 4.257657 3.691499 2.130156 7.557014 8.372508 6.445804 7.808682 9.832486 6.594189 5.612966 7.935368 6.233052 8.400341 7.644849 3.219569 1.105586 7.979031 8.400167 5.839670 8.902440 7.590538 7.375818 10.398008 10.383605 9.992236 8.734210 5.802750 9.489602 8.274687 2.588844 0.000000 5.692340 7.746934 4.276138 3.650476 2.130381 6.935833 8.019574 6.345935 6.964818 9.422044 6.477297 5.537888 7.784242 6.148131 8.242102 7.513830 3.204278 1.105627 7.261901 8.117340 6.006323 8.005230 6.864762 6.325481 10.145123 9.838663 9.526329 8.575418 5.757350 9.314300 8.142611 2.570088 1.799343 0.000000 6.177873 7.944943 3.918230 2.455686 2.087483 7.512898 8.499905 6.475969 7.868541 9.845540 6.247353 5.041905 7.455393 5.319968 7.660610 6.708389 2.539291 1.101444 7.687464 8.750065 6.111393 8.919291 7.900208 7.301763 10.504219 10.419539 9.810599 8.381430 4.686202 8.714043 7.180289 3.020931 1.794199 1.791939 0.000000 0.5609787 0.2808834 0.2034252 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= 210 210 210 210 210 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 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 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 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= 10153 NPrTT= 51789 LenC2= 9069 LenP2D= 29183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.37D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.740393463630 -859.666140568420 0.074252895211 -859.976328156543 -0.310187588123 -859.991373892149 -0.015045735605 -860.111367765739 -0.119993873590 -860.121160235414 -0.009792469676 -860.121959826784 -0.000799591370 -860.122104989726 -0.000145162941 -860.122112461963 -0.000007472237 -860.122070805790 0.000041656173 -860.122070990117 -0.000000184327 -860.122071085553 -0.000000095436 -860.122071198385 -0.000000112831 -860.122071223054 -0.000000024670 -860.122071223732 -0.000000000678 -860.122071223752 -0.000000000020 -860.122071223718 0.000000000034 -860.122071224 17 8.572996045201e+02 -4.781543233417e+03 1.678745864903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07265621e-01 7.91484267e-01 4.75963824e-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 8 7 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 0.016586547 0.019018073 -0.004062342 0.000407898 -0.025632716 0.004599880 0.017438992 0.029588127 0.028400113 -0.003435781 -0.003555512 -0.034057473 -0.009797481 -0.020819392 0.006534738 -0.018618761 0.015898018 -0.017973957 -0.029022874 0.004522395 -0.002954482 0.036138435 -0.014553464 0.024430845 0.005041867 0.004090092 -0.002965341 -0.001846578 -0.005204846 0.004536016 -0.014872962 0.003390087 0.006224416 -0.014981680 -0.033027302 -0.012030614 -0.004492397 -0.005741797 -0.004651143 0.010254492 -0.002999715 0.000547247 -0.005499056 -0.007757223 -0.005095806 0.006210726 -0.007743611 -0.001505057 0.013752063 0.025054686 0.013487210 0.001563454 0.002332540 0.004094315 -0.008372597 -0.007883989 -0.004631677 -0.001198057 0.012706476 0.000893626 0.008450615 0.006498628 0.003391493 -0.006581957 -0.000624234 -0.002182502 0.000319397 0.003439730 0.005737692 0.001739954 0.000369825 -0.005748199 -0.003074112 -0.000002186 0.005407086 -0.003767977 0.005004274 -0.002092160 0.001154672 -0.003971849 -0.005245171 -0.005394797 0.003554486 0.003753228 0.005689266 0.002926724 0.001309257 -0.002968247 -0.005174024 -0.002687795 0.004095229 -0.004793880 -0.001545584 -0.000821101 -0.002449711 0.004484291 0.009607138 0.005276635 -0.002961871 -0.001635396 0.011033365 -0.001733444 -0.002068933 -0.002768712 -0.003706835 0.036138435 0.011312630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.146833591989 -860.146842004087 -0.000008412098 -860.146842020191 -0.000000016104 -860.146842046542 -0.000000026350 -860.146842062692 -0.000000016150 -860.146842064847 -0.000000002156 -860.146842065012 -0.000000000165 -860.146842065000 0.000000000013 -860.146842065 8 8.560491103863e+02 -4.704840719826e+03 1.641102414943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808787 -18.768672 -18.766857 -18.749521 -14.035580 -10.052082 -9.996136 -9.970779 -9.957337 -9.956043 -9.934843 -9.913149 -9.906142 -9.903444 -9.901733 -9.900638 -9.896640 -9.896422 -1.012699 -0.980220 -0.939203 -0.893395 -0.857518 -0.778642 -0.734985 -0.693397 -0.681509 -0.665459 -0.649143 -0.609248 -0.578954 -0.566689 -0.540798 -0.530993 -0.523251 -0.498913 -0.463138 -0.448437 -0.441922 -0.431091 -0.421278 -0.407126 -0.403901 -0.394557 -0.390632 -0.381900 -0.381568 -0.374910 -0.367336 -0.355556 -0.348317 -0.346594 -0.340145 -0.335548 -0.328931 -0.322519 -0.311610 -0.305664 -0.288614 -0.283680 -0.273324 -0.231075 -0.227772 -0.225195 -0.216799 -0.209449 -0.202501 -0.042561 -0.035835 -0.001462 0.044489 0.053071 0.066287 0.070252 0.085756 0.095213 0.098537 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4.930883 5.338913 5.256322 5.178477 57.408441 57.394282 57.415532 57.406814 57.393225 57.405037 57.401646 57.398776 57.373772 57.391233 57.395682 57.398453 57.383985 80.073642 105.848358 105.843929 105.842063 105.845696 8.560491103863D+02 PT7516.900S 2017-04-27T23:09:51.000+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 O N 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 -0.230135 -0.263598 -0.316715 -0.230822 -0.375847 -0.022195 -0.016521 -0.196562 -0.737100 -0.735432 0.377829 0.206505 -0.351619 -0.355032 -0.251358 -0.213731 0.278852 -0.611009 0.215601 0.211598 0.239139 0.215911 0.222673 0.245165 0.238173 0.220347 0.222343 0.250752 0.245468 0.230359 0.232558 0.322804 0.228010 0.229967 0.273619 0.00000 -10.05208 -9.99614 -9.97078 -9.95734 -9.95604 -9.93484 -9.91315 -9.90614 -9.90344 -9.90173 -9.90064 -9.89664 -9.89642 -1.01270 -0.98022 -0.93920 -0.89340 -0.85752 -0.77864 -0.73499 -0.69340 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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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85923 0.95208 0.92594 1.08010 1.13984 1.16749 0.32377 0.35166 0.33512 1.13242 0.85930 0.94548 0.93102 0.93291 1.22306 1.24590 0.17549 0.41317 0.44032 1.13227 0.85944 0.93973 0.89140 1.11392 1.10973 1.23030 0.28957 0.31875 0.45352 1.13251 0.85920 0.97353 0.85149 1.10285 1.21564 1.06840 0.31833 0.37954 0.37036 1.15909 0.83129 0.82133 0.69283 1.00934 0.95419 1.16365 0.18855 0.11803 0.43402 1.17447 0.81403 0.74847 0.53422 0.71908 0.92981 0.89361 0.02518 0.09952 0.07829 1.17450 0.81405 0.75109 0.52214 0.82238 0.86289 0.84783 0.02906 0.08234 0.09899 1.17459 0.81383 0.75915 0.61469 0.79117 0.81444 0.86858 0.02964 0.10075 0.15255 1.17421 0.81432 0.72621 0.69341 0.92201 0.87408 0.92693 0.22209 0.14703 0.22271 1.17422 0.81432 0.72690 0.68930 0.88851 0.90365 0.92871 0.16567 0.18393 0.23433 1.17434 0.81387 0.75467 0.40448 0.88811 0.90410 0.81657 -0.09419 -0.07788 0.17414 1.17445 0.81386 0.77208 0.35193 0.90972 0.77194 0.84526 -0.04351 0.01213 0.16451 1.17439 0.81400 0.75359 0.55451 0.94158 0.88964 0.77994 0.21229 0.02645 0.20161 1.17434 0.81407 0.75130 0.54372 0.95558 0.88123 0.79491 0.17941 0.01160 0.21881 1.17439 0.81416 0.75253 0.52686 0.90561 0.91407 0.79233 0.01485 0.14232 0.21005 1.17442 0.81412 0.75521 0.54424 0.91178 0.90594 0.78332 0.00520 0.10146 0.22498 1.17454 0.81432 0.79995 0.13552 0.80255 0.85820 0.79968 0.12871 0.05765 0.13819 1.17424 0.81445 0.73209 0.69827 0.83821 0.90420 0.94998 0.13016 0.16284 0.20211 0.51541 0.27418 0.51639 0.27676 0.51680 0.24377 0.50807 0.27883 0.50808 0.26672 0.50823 0.25271 0.50793 0.25192 0.50800 0.27845 0.50889 0.26954 0.51154 0.22009 0.50556 0.19216 0.51578 0.25754 0.51554 0.25587 0.48773 0.16999 0.51107 0.25799 0.51098 0.25777 0.50476 0.22421 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 O N 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 -0.267716 -0.299071 -0.338613 -0.271848 -0.372320 -0.016695 -0.005256 -0.119387 -0.722999 -0.709536 0.241779 0.227631 -0.348012 -0.324971 -0.247176 -0.220667 0.290685 -0.606543 0.210407 0.206853 0.239436 0.213097 0.225200 0.239052 0.240154 0.213549 0.221570 0.268367 0.302276 0.226671 0.228589 0.342285 0.230939 0.231249 0.271024 0.00000 -9.36538866e-01 1.09175795e+00 -1.92166816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3804 2.7750 -0.4884 3.6886 -98.5662 -90.2003 -109.4370 6.2289 6.4262 4.3645 0.8350 9.2009 -10.0359 6.2289 6.4262 4.3645 -52.0743 -15.2480 -0.2928 39.6401 35.5600 3.4651 6.1978 -0.5946 -10.0325 7.1712 -4351.4201 -2075.9143 -424.8573 -40.9424 150.7922 -25.0765 28.2650 112.6196 -38.4011 -943.0378 -829.1769 -446.3226 4.7796 21.1438 -55.4083 0 -860.1468421 5.837E-9 9.482E-6 0.6207849,6.8406275,-7.4614124,4.6310362,4.7777586,3.2449344 C01 [X(C13H17N1O4)] -0.9365389 1.0917579 -0.1921668 @ -0.000010073 0.000014610 -0.000015143 0.000020227 0.000003681 0.000004494 0.000023590 0.000009666 -0.000015369 0.000018753 -0.000008694 -0.000001596 -0.000001035 0.000009107 0.000009382 0.000022097 -0.000002326 -0.000005926 -0.000016553 0.000003633 -0.000003350 -0.000020150 -0.000029002 0.000025586 -0.000000027 0.000004004 0.000000981 0.000005277 -0.000006888 -0.000001203 -0.000000607 0.000001289 -0.000000003 -0.000005082 -0.000001106 0.000033139 0.000000338 -0.000001849 -0.000015936 -0.000008224 0.000006605 -0.000015333 -0.000002207 -0.000000686 0.000004458 0.000007957 0.000000477 -0.000003317 -0.000036897 -0.000002875 -0.000001704 0.000000866 -0.000000875 0.000010692 -0.000003240 -0.000002542 -0.000003781 -0.000003717 -0.000001821 -0.000001884 0.000006024 0.000005754 -0.000005354 -0.000001222 -0.000003400 -0.000003428 -0.000002209 -0.000000754 -0.000002055 0.000001542 -0.000001651 -0.000002976 -0.000001586 -0.000000876 -0.000001927 -0.000002030 0.000000130 -0.000005910 0.000001611 -0.000000611 -0.000005701 0.000000387 0.000000821 0.000002716 0.000014448 0.000002911 0.000010676 0.000001312 -0.000001716 0.000000598 0.000003505 -0.000000467 0.000002014 -0.000005361 0.000000278 0.000007092 -0.000007190 0.000002652 0.000000727 -0.000002184 0.000002620 -0.000004191 0.000001659 -0.000000098 0.000003532 234.14339999999987 AuxInfo=1/0/N:9,10,18,15,16,13,14,6,7,11,12,8,17,5,4,1,2,3/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1/rA:35OOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s2;s6;s7;s8;s3s11;s11;s12;s13;s14s15;s3s4s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000023507 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:9,10,18,15,16,13,14,6,7,11,12,8,17,5,4,1,2,3/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1/rA:35OOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s2;s6;s7;s8;s3s11;s11;s12;s13;s14s15;s3s4s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11061.inp" -scrdir="/scratch/" chk=000023507-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 000023507 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 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000065 0.083822 0.029144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.712800e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.5423180315 214 500 214 67 67 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 0 234.14339999999987 AuxInfo=1/0/N:9,10,18,15,16,13,14,6,7,11,12,8,17,5,4,1,2,3/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1/rA:35OOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s2;s6;s7;s8;s3s11;s11;s12;s13;s14s15;s3s4s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368007 0.000000 3.000599 4.192106 0.000000 5.144386 6.518282 2.392811 0.000000 4.214212 5.953862 2.244697 2.351830 0.000000 1.487290 2.383506 4.352881 6.395094 5.622714 0.000000 2.359637 1.493588 5.017129 7.280256 6.498242 1.546669 0.000000 1.483622 1.474169 2.739438 5.084525 4.506821 2.363210 2.403616 0.000000 2.441424 3.750019 5.300070 7.151599 6.065421 1.524917 2.604013 3.690198 0.000000 3.737731 2.457160 6.255894 8.438871 7.895389 2.605679 1.527356 3.645758 3.460825 0.000000 2.500771 2.465660 2.377127 4.375556 4.550379 3.231739 3.486055 1.525148 4.640157 4.360643 0.000000 3.159643 3.788014 1.420223 2.993173 3.602598 4.190704 4.737127 2.546290 5.400001 5.715397 1.422212 0.000000 3.550297 2.804947 3.680020 5.369592 5.887723 3.782051 3.786678 2.570993 5.271387 4.166097 1.411477 2.433501 0.000000 4.463745 4.936956 2.510170 2.925274 4.371757 5.326828 5.897146 3.859324 6.538264 6.675117 2.475571 1.412414 2.835097 0.000000 4.743074 4.216410 4.228435 5.343666 6.398802 4.999814 5.150497 3.868647 6.423437 5.387500 2.457341 2.813052 1.413434 2.457035 0.000000 5.103960 5.092294 3.768820 4.288709 5.753555 5.649027 6.051533 4.361338 6.970886 6.518923 2.836578 2.430195 2.442452 1.413954 1.411885 0.000000 4.104455 5.586577 1.425635 1.254252 1.373042 5.456335 6.301213 4.118379 6.174534 7.566127 3.722497 2.519983 4.932124 3.054272 5.235831 4.457536 0.000000 5.558507 7.396886 3.652599 2.916917 1.464189 6.917429 7.869925 5.958992 7.174484 9.280319 5.984354 4.947503 7.292154 5.510581 7.698933 6.914295 2.483713 0.000000 2.130163 2.796155 4.482023 6.320782 5.940063 1.111293 2.184385 2.752434 2.188808 2.720593 3.085601 4.026109 3.328930 4.935731 4.368918 5.061321 5.554089 7.231210 0.000000 2.762189 2.120350 5.476650 7.789168 6.695690 2.181912 1.110278 2.944141 2.713235 2.185197 4.277596 5.437719 4.751114 6.700474 6.145753 6.985016 6.707365 8.008211 3.086622 0.000000 2.071087 2.124131 2.571896 4.950641 4.094867 3.216834 3.131576 1.103530 4.334034 4.468269 2.187646 2.803101 3.355005 4.165607 4.554314 4.868700 3.884255 5.520438 3.779075 3.346488 0.000000 3.413065 4.273469 6.297490 8.131493 7.149430 2.174723 2.912343 4.502344 1.105261 3.281323 5.377801 6.251902 5.782417 7.310759 6.901499 7.581271 7.203537 8.249046 2.544475 3.031851 5.232665 0.000000 2.679761 3.940732 5.503569 7.435063 6.033410 2.173580 2.843363 3.891566 1.104216 3.888056 5.089449 5.819678 5.872076 7.074728 7.111758 7.629091 6.349080 7.088720 3.105319 2.512440 4.282340 1.796717 0.000000 2.707360 4.496771 5.166092 6.723799 5.673685 2.172289 3.544429 4.121030 1.103164 4.409533 4.860203 5.362071 5.578263 6.408567 6.583577 6.940906 5.824273 6.653701 2.524818 3.744403 4.742726 1.787732 1.789707 0.000000 4.472182 2.689428 6.803938 9.059741 8.512807 3.544105 2.174042 4.098350 4.420754 1.103269 4.832996 6.239903 4.538269 7.188881 5.753452 6.965306 8.173629 9.925963 3.740611 2.538645 4.767653 4.260979 4.678486 5.418553 0.000000 4.271077 3.425487 7.017536 9.151847 8.485089 2.932013 2.175258 4.490411 3.297398 1.105671 5.273805 6.565404 5.137858 7.536746 6.312461 7.409521 8.256996 9.810786 3.074129 2.518304 5.297360 2.787145 3.719175 4.266104 1.787494 0.000000 3.941741 2.737640 6.165982 8.200170 7.960795 2.832261 2.180342 3.755976 3.862778 1.104494 4.075190 5.410436 3.590351 6.180633 4.645262 5.841222 7.459572 9.356311 2.500054 3.106138 4.722220 3.682247 4.517835 4.634446 1.790070 1.795989 0.000000 3.742975 2.381843 4.528323 6.393253 6.692185 3.630712 3.269368 2.754600 5.133187 3.341467 2.152678 3.416529 1.093911 3.928392 2.190005 3.442436 5.855446 8.128901 3.216405 4.257872 3.603996 5.486916 5.720841 5.626474 3.584533 4.360377 2.737933 0.000000 5.188637 5.909881 2.777548 2.230983 4.156618 6.163202 6.843313 4.720079 7.257608 7.697064 3.458499 2.174029 3.925782 1.090776 3.451512 2.189814 2.784107 5.071490 5.805384 7.592187 4.885571 8.082332 7.757236 7.005025 8.237638 8.527259 7.224621 5.018919 0.000000 5.627529 4.835434 5.323006 6.362043 7.491452 5.675277 5.692998 4.748006 7.092832 5.648409 3.446659 3.908224 2.178840 3.448722 1.095207 2.180235 6.316797 8.781620 4.953166 6.726672 5.478717 7.436749 7.836342 7.305925 5.925231 6.549193 4.783994 2.528492 4.358430 0.000000 6.163974 6.158048 4.668433 4.729789 6.492815 6.671478 7.098717 5.456955 7.958809 7.476511 3.932276 3.420956 3.438095 2.168237 2.179700 1.095708 5.144380 7.529306 6.011734 8.055246 5.942843 8.532705 8.658753 7.870617 7.910427 8.348336 6.724379 4.355109 2.513022 2.515959 0.000000 3.563337 5.338547 2.291293 3.218042 1.020810 4.988279 5.791694 3.960183 5.358060 7.248401 4.332898 3.680583 5.730831 4.715025 6.453868 6.022048 2.048172 2.172697 5.467117 5.870359 3.473112 6.460064 5.200875 5.066631 7.842520 7.798327 7.433301 6.405463 4.720209 7.541967 6.876811 0.000000 6.147458 7.838772 4.257656 3.691499 2.130157 7.557015 8.372508 6.445805 7.808682 9.832486 6.594189 5.612965 7.935369 6.233051 8.400341 7.644849 3.219569 1.105585 7.979031 8.400167 5.839670 8.902440 7.590539 7.375818 10.398008 10.383605 9.992236 8.734210 5.802750 9.489602 8.274686 2.588843 0.000000 5.692340 7.746934 4.276138 3.650477 2.130381 6.935833 8.019573 6.345936 6.964818 9.422044 6.477297 5.537889 7.784243 6.148131 8.242101 7.513831 3.204278 1.105628 7.261900 8.117340 6.006322 8.005230 6.864762 6.325481 10.145123 9.838663 9.526329 8.575418 5.757350 9.314300 8.142610 2.570087 1.799343 0.000000 6.177874 7.944943 3.918230 2.455686 2.087483 7.512898 8.499904 6.475969 7.868541 9.845540 6.247354 5.041905 7.455394 5.319968 7.660610 6.708390 2.539291 1.101444 7.687465 8.750066 6.111393 8.919292 7.900209 7.301763 10.504219 10.419540 9.810599 8.381431 4.686202 8.714043 7.180289 3.020930 1.794198 1.791940 0.000000 C13H17NO4 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 0 234.14339999999987 AuxInfo=1/0/N:9,10,18,15,16,13,14,6,7,11,12,8,17,5,4,1,2,3/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1/rA:35OOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s2;s6;s7;s8;s3s11;s11;s12;s13;s14s15;s3s4s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5609786 0.2808834 0.2034252 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= 10153 NPrTT= 51789 LenC2= 9069 LenP2D= 29183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.37D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.787432699932 -859.690718267530 0.096714432401 -859.999702415052 -0.308984147522 -859.950694471853 0.049007943199 -860.101233575652 -0.150539103799 -860.145371833348 -0.044138257696 -860.146581736378 -0.001209903030 -860.146751913137 -0.000170176759 -860.146765764507 -0.000013851371 -860.146876288535 -0.000110524027 -860.146874937592 0.000001350943 -860.146876866856 -0.000001929264 -860.146876860865 0.000000005991 -860.146876901579 -0.000000040714 -860.146876905034 -0.000000003455 -860.146876905148 -0.000000000115 -860.146876905172 -0.000000000024 -860.146876905183 -0.000000000011 -860.146876905 18 8.560489449394e+02 -4.704840353499e+03 1.641102213623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754955. IVT= 159360 IEndB= 159360 NGot= 4160749568 MDV= 3895963694 LenX= 3895963694 LenY= 3895917457 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= 23005 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605937. 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= 23005 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= 9.85D-15 1.00D-09 XBig12= 2.91D+02 9.31D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 9.86D+01 2.07D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 3.49D-01 4.86D-02. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.16D-04 1.23D-03. 68 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 1.76D-08 1.70D-05. 5 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 1.52D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 7.34D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.522 -8.488 186.892 4.271 12.155 102.884 315.351 -9.952 326.682 19.681 42.559 176.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1752S 2017-04-27T23:13:56.000+02:00 -18.80880 -18.76866 -18.76685 -18.74955 -14.03559 -10.05210 -9.99613 -9.97078 -9.95734 -9.95604 -9.93484 -9.91315 -9.90614 -9.90344 -9.90173 -9.90064 -9.89664 -9.89642 -1.01270 -0.98022 -0.93921 -0.89339 -0.85752 -0.77864 -0.73499 -0.69340 -0.68151 -0.66546 -0.64914 -0.60925 -0.57895 -0.56669 -0.54080 -0.53099 -0.52325 -0.49891 -0.46314 -0.44844 -0.44193 -0.43109 -0.42128 -0.40713 -0.40390 -0.39456 -0.39064 -0.38190 -0.38156 -0.37491 -0.36733 -0.35556 -0.34832 -0.34660 -0.34014 -0.33555 -0.32893 -0.32252 -0.31161 -0.30567 -0.28861 -0.28368 -0.27332 -0.23109 -0.22778 -0.22519 -0.21680 -0.20944 -0.20250 -0.04256 -0.03584 -0.00146 0.04447 0.05306 0.06629 0.07025 0.08576 0.09524 0.09855 0.10200 0.10602 0.11372 0.11734 0.13103 0.13821 0.14137 0.14440 0.14625 0.14930 0.15925 0.16166 0.16674 0.16969 0.17546 0.17876 0.18852 0.19508 0.20640 0.21276 0.22054 0.22435 0.22684 0.22973 0.23780 0.24361 0.25745 0.26423 0.26798 0.27495 0.28125 0.28591 0.30006 0.30607 0.31209 0.31360 0.32025 0.33163 0.33838 0.33858 0.36296 0.36460 0.36923 0.37795 0.38095 0.39268 0.39941 0.40310 0.40841 0.41212 0.42459 0.43127 0.43282 0.44128 0.44840 0.46234 0.47139 0.48044 0.50828 0.51327 0.52010 0.53073 0.53668 0.55107 0.57552 0.60029 0.60530 0.61911 0.63028 0.65229 0.66379 0.71317 0.72280 0.74104 0.77267 0.78977 0.81043 0.83847 0.84886 0.85672 0.87281 0.88501 0.89671 0.90067 0.92758 0.93294 0.95306 0.95709 0.98153 1.00082 1.00922 1.01377 1.02261 1.03516 1.05270 1.05483 1.06163 1.07902 1.08911 1.09481 1.10122 1.11925 1.13750 1.15437 1.17222 1.17908 1.21629 1.26193 1.29242 1.31020 1.32425 1.34591 1.36392 1.42067 1.47474 1.68268 1.72476 1.75902 1.83676 22.29761 22.37158 22.45435 22.52574 22.53847 22.57331 22.58652 22.59479 22.62189 22.64890 22.67392 22.70670 22.79044 31.46424 41.52619 41.53223 41.54452 41.57077 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 O N 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 -0.267828 -0.299201 -0.338532 -0.271753 -0.372192 -0.016670 -0.005041 -0.119372 -0.722924 -0.709696 0.241967 0.227620 -0.348281 -0.324878 -0.247184 -0.220633 0.290325 -0.606480 0.210372 0.206783 0.239425 0.213089 0.225185 0.239046 0.240198 0.213584 0.221627 0.268486 0.302272 0.226671 0.228600 0.342250 0.230918 0.231231 0.271016 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 O O O O N C C C C C C C C C C C C C -0.267828 -0.299201 -0.338532 -0.271753 -0.029942 0.193703 0.201742 0.120053 -0.045605 -0.034287 0.241967 0.227620 -0.079795 -0.022606 -0.020513 0.007966 0.290325 0.126685 0.00000 -7.71967069e-01 -1.19373810e+00 2.91803010e-01 1.92521828e+02 -8.48807673e+00 1.86891919e+02 4.27098449e+00 1.21550518e+01 1.02884024e+02 -4.7610 -2.5200 -0.0008 -0.0006 -0.0004 4.4570 14.2388 27.2001 33.0945 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 13.9917 27.1405 33.0598 55.3085 68.7516 97.2965 99.7810 137.2534 165.7996 170.6118 196.0217 206.7463 216.8133 241.8914 257.6472 283.2691 311.4873 330.8904 353.9723 382.5879 428.7209 484.0882 514.8394 537.3432 559.5947 601.9547 603.2578 607.6627 667.6053 696.2837 708.4628 733.6384 768.1230 783.3471 799.1827 815.0508 832.9705 850.4314 882.6613 896.4388 899.8639 966.5367 976.7281 991.3488 996.4294 1036.7343 1057.2848 1072.2413 1074.0078 1098.6799 1120.7732 1126.4721 1140.7091 1147.0509 1164.1232 1174.8832 1183.2725 1191.6339 1220.6147 1246.1477 1270.1166 1277.7257 1298.5593 1319.1722 1326.6772 1373.4442 1385.9967 1391.2321 1392.5782 1431.5822 1436.4770 1457.9296 1461.7255 1462.6790 1472.0793 1476.5524 1479.2951 1483.7923 1514.9808 1594.4299 1604.8300 1692.4763 2955.9675 2976.3069 2981.7435 2989.1974 2992.0089 3040.6049 3059.7600 3083.8382 3088.0080 3098.7503 3100.6165 3114.3358 3132.4634 3152.1132 3170.6733 3201.9260 3570.8991 4.8428 4.1771 4.1480 4.3609 3.9678 1.2274 3.0867 3.8161 3.5597 4.5070 1.1542 1.0404 3.7927 3.6081 4.0301 5.3521 4.5876 2.6892 4.2742 4.4868 4.0206 4.0961 3.2320 4.1081 5.3652 1.5462 2.8256 4.6439 8.4265 8.7998 6.5663 5.2711 1.3928 3.7543 2.4665 2.9530 3.4337 2.6243 3.2707 1.9654 4.3794 1.4039 1.2511 1.3802 3.3830 2.1875 2.6177 1.7947 3.7546 2.4489 2.7159 1.2846 2.1986 1.7081 1.3348 1.9432 1.7077 2.0382 2.4970 1.3978 1.4287 1.3289 1.1519 1.3331 1.3797 1.7141 6.1850 1.2573 1.2405 1.1659 2.2614 1.4525 1.0444 1.0619 2.1805 1.0473 1.0489 1.0445 1.3941 7.0242 6.8204 9.3243 1.0831 1.0867 1.0354 1.0364 1.0363 1.0872 1.1026 1.0987 1.0990 1.1000 1.1000 1.0983 1.0863 1.0927 1.0965 1.0947 1.0774 0.0006 0.0018 0.0027 0.0079 0.0110 0.0068 0.0181 0.0424 0.0577 0.0773 0.0261 0.0262 0.1050 0.1244 0.1576 0.2530 0.2622 0.1735 0.3155 0.3869 0.4354 0.5655 0.5047 0.6989 0.9899 0.3301 0.6059 1.0103 2.2128 2.5136 1.9418 1.6715 0.4842 1.3573 0.9281 1.1558 1.4037 1.1183 1.5013 0.9306 2.0894 0.7727 0.7032 0.7992 1.9790 1.3853 1.7240 1.2157 2.5517 1.7417 2.0100 0.9605 1.6855 1.3241 1.0658 1.5803 1.4087 1.7052 2.1919 1.2789 1.3579 1.2783 1.1444 1.3668 1.4307 1.9050 7.0003 1.4338 1.4174 1.4078 2.7494 1.8191 1.3148 1.3386 2.7840 1.3453 1.3523 1.3549 1.8852 10.5210 10.3494 15.7365 5.5757 5.6716 5.4237 5.4561 5.4660 5.9223 6.0820 6.1561 6.1746 6.2235 6.2309 6.2763 6.2799 6.3966 6.4945 6.6127 8.0947 0.0539 4.3750 6.1807 1.8419 0.0574 0.3901 1.8600 2.2168 1.2735 3.0788 0.1229 0.3268 0.9871 0.9512 1.4739 4.9675 8.3076 3.7111 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