Gaussian 09 GINC-KIMIK2124 CBGUSER 000085357 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12693.inp" -scrdir="/scratch/" chk=000085357.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 000085357 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 5 17 4 6 18 7 19 20 8 21 22 8 9 7 10 11 12 13 23 14 24 15 25 16 26 16 27 15 28 29 30 1.5625 1.5386 1.5082 1.0962 1.5385 1.5084 1.0962 1.4978 1.0934 1.0957 1.4978 1.0934 1.0957 1.4 1.3867 1.3999 1.3868 1.3858 1.3858 1.3966 1.0848 1.3966 1.0848 1.3957 1.0849 1.3958 1.0848 1.4026 1.0866 1.4028 1.0867 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 19 2 2 2 8 8 21 1 1 8 2 2 7 3 3 6 4 4 5 5 5 13 6 6 14 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 17 5 17 17 4 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 9 9 7 10 10 6 11 11 5 12 12 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 14 29 29 13 30 30 107.0331 101.6477 111.9023 115.3698 112.1397 108.3221 107.0334 101.6435 111.9093 115.3671 112.1391 108.3223 102.3834 113.401 110.3834 112.0403 108.8281 109.5615 102.3853 113.4006 110.3824 112.0436 108.8299 109.5565 111.1189 128.1627 120.6894 111.1191 128.1584 120.6932 111.5412 127.297 121.1264 111.5374 127.2968 121.1301 118.5495 121.2504 120.1997 118.5492 121.2471 120.2033 118.4233 121.107 120.4695 118.4178 121.1136 120.4684 120.6317 119.7556 119.6116 120.6251 119.7562 119.6177 120.5762 119.7937 119.6285 120.575 119.7883 119.6351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 17 17 17 2 2 2 5 5 5 17 17 17 2 2 3 3 17 17 1 1 1 6 6 6 18 18 18 1 1 4 4 18 18 1 1 19 19 20 20 2 2 21 21 22 22 1 1 9 9 1 1 8 8 2 2 10 10 2 2 7 7 3 3 6 6 4 4 5 5 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 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 15 15 15 15 4 6 18 4 6 18 4 6 18 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 8 21 22 8 21 22 8 21 22 7 10 7 10 7 10 6 11 6 11 6 11 5 12 5 12 5 12 4 12 4 12 13 23 13 23 3 11 3 11 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 29 14 29 13 30 13 30 12 30 12 30 11 29 11 29 145.2336 23.8599 -91.5333 23.855 -97.5186 147.0881 -91.5373 147.0891 31.6958 -24.2257 -145.1329 91.5004 88.044 -32.8632 -156.2299 -147.3079 91.7849 -31.5818 -14.558 167.4152 -129.9465 52.0267 103.4419 -74.585 -24.2217 -145.1337 91.5071 88.0417 -32.8704 -156.2296 -147.3125 91.7754 -31.5838 -14.5637 167.4208 -129.9487 52.0357 103.4422 -74.5734 15.5875 -166.5806 137.429 -44.739 -101.2603 76.5717 15.5872 -166.588 137.4311 -44.7441 -101.2611 76.5637 -0.4905 -178.4691 177.7054 -0.2731 178.6571 -1.0983 0.7976 -178.9578 -0.4873 -178.4726 177.6982 -0.2871 178.6584 -1.1188 0.8112 -178.9659 -178.094 1.7772 -0.4499 179.4213 -178.087 1.777 -0.4509 179.4131 -0.6074 179.7702 179.1506 -0.4717 -0.6082 179.76 179.1714 -0.4604 0.65 -179.8179 -179.2221 0.31 0.6381 -179.8228 -179.2268 0.3123 -0.1118 -179.6517 179.511 -0.0288 -0.124 -179.6569 179.5083 -0.0245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7313 LenP2D= 25180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.44D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00950 0.01109 0.01305 0.01380 0.01635 0.01639 0.02085 0.02086 0.02109 0.02114 0.02114 0.02133 0.02202 0.02205 0.02210 0.02210 0.02217 0.02257 0.02748 0.03638 0.03797 0.04286 0.04749 0.04970 0.05538 0.05752 0.06247 0.07440 0.07608 0.08220 0.08329 0.09033 0.09537 0.15918 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.18416 0.19730 0.21996 0.22000 0.22612 0.23315 0.23366 0.24263 0.24611 0.24856 0.26707 0.27451 0.30251 0.30323 0.31698 0.32571 0.33867 0.34105 0.34161 0.34243 0.34404 0.34422 0.35200 0.35207 0.35210 0.35275 0.35416 0.35420 0.35425 0.35747 0.39563 0.39670 0.42735 0.42739 0.44334 0.44825 0.45893 0.46001 0.47251 0.47275 0.47662 0.50171 RFO step: Lambda=-3.57662473D-08. 1 2 0.00042809 0.00000009 0.00000038 0.00000038 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 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 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 2.98693 2.95396 2.88682 2.09237 2.95396 2.88681 2.09237 2.87640 2.08947 2.09499 2.87640 2.08947 2.09499 2.67997 2.66543 2.67997 2.66543 2.66483 2.66483 2.67628 2.07306 2.67628 2.07306 2.67652 2.07222 2.67652 2.07222 2.67596 2.07126 2.67596 2.07126 2.07131 2.07131 1.85761 1.79704 1.95190 2.00410 1.93190 1.91702 1.85761 1.79704 1.95190 2.00410 1.93190 1.91702 1.81173 1.95841 1.93217 1.96856 1.92769 1.86653 1.81173 1.95841 1.93217 1.96856 1.92769 1.86653 1.94389 2.23849 2.10075 1.94389 2.23849 2.10075 1.93544 2.24485 2.10275 1.93544 2.24485 2.10275 2.08174 2.10685 2.09459 2.08174 2.10685 2.09459 2.08079 2.10553 2.09685 2.08079 2.10553 2.09685 2.10008 2.09316 2.08994 2.10008 2.09316 2.08994 2.10022 2.09301 2.08994 2.10023 2.09302 2.08994 2.46509 0.35083 -1.70628 0.35084 -1.76342 2.46265 -1.70628 2.46265 0.40554 -0.36121 -2.49198 1.70736 1.61472 -0.51604 -2.59990 -2.48580 1.66662 -0.41723 -0.21277 2.94053 -2.22403 0.92928 1.86873 -1.26115 -0.36122 -2.49198 1.70735 1.61472 -0.51605 -2.59990 -2.48580 1.66662 -0.41724 -0.21278 2.94053 -2.22403 0.92928 1.86873 -1.26115 0.23857 -2.92179 2.36257 -0.79778 -1.83309 1.28975 0.23857 -2.92178 2.36257 -0.79778 -1.83308 1.28975 -0.01455 -3.13914 3.11638 -0.00820 3.13556 -0.00924 0.00661 -3.13819 -0.01455 -3.13913 3.11638 -0.00820 3.13556 -0.00924 0.00661 -3.13819 -3.11721 0.02924 0.00405 -3.13268 -3.11721 0.02924 0.00405 -3.13268 -0.00102 3.13797 -3.13942 -0.00044 -0.00101 3.13797 -3.13942 -0.00044 0.00155 -3.13710 3.13831 -0.00035 0.00155 -3.13710 3.13831 -0.00034 -0.00308 3.13558 3.14112 -0.00341 -0.00308 3.13558 3.14112 -0.00341 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00002 0.00000 0.00011 0.00002 0.00011 -0.00004 -0.00005 0.00011 -0.00004 -0.00005 -0.00007 0.00000 -0.00007 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00009 -0.00006 -0.00006 0.00007 0.00014 -0.00019 0.00009 -0.00006 -0.00006 0.00007 0.00014 -0.00019 -0.00007 -0.00009 -0.00003 -0.00002 -0.00009 0.00028 -0.00007 -0.00009 -0.00003 -0.00002 -0.00009 0.00028 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00012 0.00007 0.00005 -0.00012 0.00007 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00003 0.00003 -0.00005 0.00003 0.00002 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00009 0.00001 0.00029 0.00001 -0.00008 0.00020 0.00028 0.00020 0.00048 0.00006 0.00017 -0.00010 0.00008 0.00020 -0.00008 -0.00001 0.00011 -0.00017 -0.00006 0.00018 -0.00016 0.00007 -0.00024 -0.00001 0.00006 0.00018 -0.00010 0.00008 0.00020 -0.00008 -0.00001 0.00011 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0.00007 0.00040 0.00007 -0.00003 0.00031 0.00040 0.00031 0.00064 0.00012 0.00034 0.00007 0.00016 0.00038 0.00011 -0.00003 0.00019 -0.00008 -0.00021 0.00004 -0.00038 -0.00013 -0.00037 -0.00013 0.00012 0.00035 0.00007 0.00016 0.00039 0.00011 -0.00003 0.00019 -0.00008 -0.00021 0.00003 -0.00037 -0.00013 -0.00037 -0.00013 -0.00028 -0.00036 -0.00053 -0.00061 -0.00031 -0.00039 -0.00028 -0.00036 -0.00054 -0.00061 -0.00032 -0.00040 0.00032 0.00039 0.00009 0.00017 -0.00045 -0.00036 -0.00018 -0.00009 0.00032 0.00039 0.00009 0.00017 -0.00045 -0.00036 -0.00018 -0.00009 0.00005 0.00005 -0.00004 -0.00004 0.00004 0.00005 -0.00004 -0.00004 0.00008 0.00007 -0.00002 -0.00002 0.00007 0.00008 -0.00002 -0.00002 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 2.98685 2.95389 2.88690 2.09239 2.95389 2.88690 2.09239 2.87659 2.08944 2.09493 2.87659 2.08944 2.09493 2.67987 2.66549 2.67987 2.66549 2.66487 2.66487 2.67624 2.07306 2.67624 2.07306 2.67650 2.07221 2.67650 2.07221 2.67602 2.07127 2.67602 2.07127 2.07131 2.07131 1.85776 1.79698 1.95190 2.00416 1.93202 1.91677 1.85776 1.79698 1.95190 2.00416 1.93202 1.91677 1.81161 1.95830 1.93227 1.96849 1.92767 1.86675 1.81161 1.95830 1.93227 1.96849 1.92767 1.86675 1.94387 2.23850 2.10075 1.94387 2.23850 2.10075 1.93552 2.24470 2.10282 1.93552 2.24470 2.10282 2.08170 2.10689 2.09459 2.08170 2.10689 2.09459 2.08073 2.10551 2.09693 2.08073 2.10551 2.09693 2.10011 2.09319 2.08989 2.10011 2.09319 2.08989 2.10023 2.09310 2.08986 2.10023 2.09310 2.08986 2.46525 0.35090 -1.70588 0.35090 -1.76345 2.46296 -1.70588 2.46296 0.40618 -0.36109 -2.49163 1.70742 1.61488 -0.51566 -2.59979 -2.48583 1.66681 -0.41732 -0.21299 2.94057 -2.22440 0.92915 1.86836 -1.26128 -0.36109 -2.49163 1.70742 1.61488 -0.51566 -2.59979 -2.48584 1.66681 -0.41732 -0.21299 2.94057 -2.22440 0.92915 1.86836 -1.26128 0.23828 -2.92215 2.36203 -0.79839 -1.83340 1.28935 0.23828 -2.92214 2.36204 -0.79839 -1.83340 1.28936 -0.01423 -3.13875 3.11648 -0.00804 3.13511 -0.00959 0.00643 -3.13828 -0.01423 -3.13874 3.11648 -0.00804 3.13511 -0.00960 0.00643 -3.13828 -3.11716 0.02929 0.00401 -3.13272 -3.11716 0.02929 0.00401 -3.13272 -0.00094 3.13804 -3.13944 -0.00046 -0.00094 3.13804 -3.13944 -0.00046 0.00148 -3.13718 3.13824 -0.00042 0.00148 -3.13718 3.13824 -0.00042 -0.00303 3.13564 3.14117 -0.00335 -0.00303 3.13564 3.14117 -0.00335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001661 0.000428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.256486e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 5 17 4 6 18 7 19 20 8 21 22 8 9 7 10 11 12 13 23 14 24 15 25 16 26 16 27 15 28 29 30 1.5806 1.5632 1.5276 1.1072 1.5632 1.5276 1.1072 1.5221 1.1057 1.1086 1.5221 1.1057 1.1086 1.4182 1.4105 1.4182 1.4105 1.4102 1.4102 1.4162 1.097 1.4162 1.097 1.4164 1.0966 1.4164 1.0966 1.4161 1.0961 1.4161 1.0961 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 19 2 2 2 8 8 21 1 1 8 2 2 7 3 3 6 4 4 5 5 5 13 6 6 14 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 17 5 17 17 4 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 9 9 7 10 10 6 11 11 5 12 12 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 14 29 29 13 30 30 106.4334 102.9631 111.8359 114.8265 110.6899 109.8371 106.4334 102.9631 111.8359 114.8266 110.6898 109.8371 103.8045 112.2085 110.7054 112.7904 110.4485 106.9441 103.8044 112.2086 110.7052 112.7904 110.4485 106.9442 111.3766 128.2559 120.3642 111.3766 128.256 120.3641 110.8924 128.6203 120.4787 110.8925 128.6203 120.4787 119.2751 120.7137 120.011 119.2751 120.7137 120.0109 119.2207 120.638 120.1407 119.2206 120.638 120.1408 120.3258 119.9295 119.7445 120.3258 119.9294 119.7446 120.334 119.9209 119.7448 120.334 119.921 119.7447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 17 17 17 2 2 2 5 5 5 17 17 17 2 2 3 3 17 17 1 1 1 6 6 6 18 18 18 1 1 4 4 18 18 1 1 19 19 20 20 2 2 21 21 22 22 1 1 9 9 1 1 8 8 2 2 10 10 2 2 7 7 3 3 6 6 4 4 5 5 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 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 15 15 15 4 6 18 4 6 18 4 6 18 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 8 21 22 8 21 22 8 21 22 7 10 7 10 7 10 6 11 6 11 6 11 5 12 5 12 5 12 4 12 4 12 13 23 13 23 3 11 3 11 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 29 14 29 13 30 13 30 12 30 12 30 11 29 11 141.2391 20.1013 -97.7626 20.1014 -101.0364 141.0996 -97.7625 141.0997 23.2358 -20.696 -142.7797 97.8243 92.5166 -29.5671 -148.9632 -142.426 95.4903 -23.9057 -12.1911 168.48 -127.4273 53.2438 107.0703 -72.2586 -20.6961 -142.7799 97.824 92.5165 -29.5673 -148.9634 -142.4261 95.4901 -23.9059 -12.1911 168.4801 -127.4273 53.2439 107.0703 -72.2585 13.6688 -167.406 135.3652 -45.7096 -105.0283 73.897 13.669 -167.4058 135.3654 -45.7094 -105.0279 73.8973 -0.8336 -179.8593 178.5556 -0.47 179.6544 -0.5293 0.3787 -179.805 -0.8335 -179.8591 178.5557 -0.47 179.6543 -0.5294 0.3787 -179.805 -178.6031 1.6756 0.2318 -179.4895 -178.6029 1.6756 0.232 -179.4895 -0.0582 179.7923 -179.8758 -0.0253 -0.0582 179.7922 -179.8757 -0.0253 0.0891 -179.7426 179.8118 -0.0199 0.0888 -179.7427 179.8117 -0.0198 -0.1763 179.6555 179.973 -0.1952 -0.1765 179.6555 179.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562533 0.000000 1.538598 2.493439 0.000000 2.493390 1.538530 3.735564 0.000000 1.508248 2.380740 2.575005 2.396484 0.000000 2.380776 1.508387 2.396462 2.575026 3.106608 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0.20239 0.52034 0.22722 0.52035 0.22722 0.51716 0.25265 0.51652 0.24761 0.51713 0.25270 0.51652 0.24761 0.52204 0.23332 0.52203 0.23335 0.52170 0.23156 0.52174 0.23146 0.52095 0.25129 0.52092 0.25135 0.52096 0.25070 0.52095 0.25074 -0.0002 0.0000 -0.7469 0.7469 -92.4572 -83.2916 -91.9380 0.2044 0.0008 0.0002 -3.2283 5.9373 -2.7091 0.2044 0.0008 0.0002 -0.0076 -0.0019 -10.5875 -0.0014 -0.0026 36.4170 0.0018 0.0004 3.5481 -0.3008 -3049.0732 -838.9271 -613.2829 -7.9887 0.0033 -5.0790 -0.0069 0.0057 -0.0061 -603.1267 -568.1172 -248.9472 -0.0093 0.0005 6.3383 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.580615 0.000000 1.563169 2.517896 0.000000 2.517896 1.563169 3.752080 0.000000 1.527638 2.432144 2.604313 2.422337 0.000000 2.432143 1.527637 2.422338 2.604313 3.227335 0.000000 2.428133 2.433978 1.522127 3.650877 3.298586 1.418181 0.000000 2.433977 2.428133 3.650875 1.522126 1.418180 3.298584 3.877324 0.000000 2.644133 3.812581 3.272001 3.756825 1.410487 4.426646 4.170553 2.454183 0.000000 3.812581 2.644132 3.756825 3.272003 4.426646 1.410486 2.454182 4.170552 5.613583 0.000000 3.805909 3.767725 2.642895 4.880533 4.526152 2.455312 1.410168 5.067407 5.199168 2.846454 0.000000 3.767726 3.805909 4.880532 2.642895 2.455312 4.526151 5.067407 1.410169 2.846455 5.199166 6.113546 0.000000 3.901877 4.806061 4.600837 4.329049 2.439018 5.402210 5.293424 2.819944 1.416228 6.414306 6.222406 2.457061 0.000000 4.806061 3.901877 4.329050 4.600840 5.402211 2.439019 2.819944 5.293424 6.414307 1.416228 2.457060 6.222405 7.200200 0.000000 4.803275 4.336858 3.897948 5.261840 5.442428 2.820964 2.438176 5.668619 6.237291 2.456849 1.416356 6.621972 7.114850 1.416059 0.000000 4.336858 4.803274 5.261838 3.897947 2.820963 5.442426 5.668619 2.438175 2.456849 6.237289 6.621973 1.416355 1.416059 7.114850 7.284564 0.000000 1.107234 2.241922 2.211894 3.106154 2.169706 3.332715 3.325055 3.081261 3.052643 4.692282 4.681028 4.352299 4.327652 5.732129 5.727612 4.849709 0.000000 2.241923 1.107234 3.106155 2.211894 3.332716 2.169706 3.081261 3.325055 4.692283 3.052642 4.352298 4.681029 5.732129 4.327651 4.849709 5.727612 2.439662 0.000000 2.229946 3.422627 1.105698 4.414112 2.716400 3.278653 2.200751 3.942043 2.881419 4.535186 2.949027 4.965244 4.168589 4.938026 4.298320 5.050330 2.819845 4.131898 0.000000 2.213132 3.094002 1.108619 4.499266 3.493366 3.062896 2.173704 4.565912 4.110626 4.332244 3.072448 5.850219 5.500490 4.841629 4.336387 6.234772 2.385282 3.329404 1.779353 0.000000 3.422628 2.229946 4.414114 1.105698 3.278653 2.716402 3.942047 2.200751 4.535187 2.881422 4.965249 2.949026 4.938026 4.168594 5.050334 4.298320 4.131897 2.819843 5.068956 5.208920 0.000000 3.093999 2.213131 4.499263 1.108619 3.062893 3.493365 4.565912 2.173703 4.332241 4.110628 5.850218 3.072451 4.841628 5.500493 6.234774 4.336386 3.329398 2.385279 5.208915 5.091612 1.779354 0.000000 2.927929 4.350103 3.164213 4.606402 2.184833 4.860247 4.308834 3.452317 1.097014 6.133120 5.235591 3.943456 2.182494 6.815785 6.431930 3.449711 3.157767 5.141810 2.519905 3.819535 5.431555 5.169658 0.000000 4.350103 2.927929 4.606403 3.164215 4.860247 2.184834 3.452317 4.308834 6.133121 1.097014 3.943456 5.235589 6.815784 2.182493 3.449710 6.431928 5.141811 3.157768 5.431554 5.169662 2.519908 3.819540 6.776956 0.000000 4.337310 4.616752 2.929530 5.762520 5.016468 3.452140 2.183374 5.761888 5.443986 3.943013 1.096571 6.758603 6.488861 3.450353 2.183636 7.076060 5.121581 5.196543 2.908910 3.193883 5.939575 6.726381 5.274238 5.040008 0.000000 4.616751 4.337309 5.762517 2.929528 3.452139 5.016465 5.761886 2.183374 3.943014 5.443982 6.758602 1.096571 3.450354 6.488858 7.076057 2.183636 5.196543 5.121580 5.939569 6.726381 2.908907 3.193886 5.040009 5.274234 7.494775 0.000000 4.813538 5.839891 5.344264 5.424037 3.433786 6.373520 6.116107 3.915988 2.180832 7.395213 6.937672 3.447211 1.096065 8.088445 7.883053 2.178686 5.163019 6.757115 4.736925 6.186687 6.021996 5.916857 2.511781 7.848439 7.065622 4.351624 0.000000 5.839890 4.813537 5.424037 5.344265 6.373521 3.433786 3.915988 6.116106 7.395214 2.180831 3.447212 6.937670 8.088445 1.096065 2.178687 7.883052 6.757114 5.163017 6.021996 5.916859 4.736928 6.186689 7.848440 2.511779 4.351624 7.065618 8.979200 0.000000 5.835674 5.431984 4.811428 6.330904 6.432837 3.917019 3.433065 6.683120 7.121262 3.447039 2.180874 7.561880 7.952157 2.178708 1.096089 8.150724 6.750485 5.927418 5.080707 5.178557 6.066411 7.314742 7.252048 4.350642 2.513706 7.998780 8.648447 2.503669 0.000000 5.431984 5.835674 6.330902 4.811428 3.917018 6.432835 6.683120 3.433065 3.447038 7.121261 7.561881 2.180874 2.178708 7.952158 8.150724 1.096089 5.927418 6.750485 6.066405 7.314740 5.080708 5.178558 4.350642 7.252047 7.998783 2.513708 2.503666 8.648447 8.967342 0.000000 1.0965937 0.3755075 0.3469730 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= 183 184 185 185 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7279 LenP2D= 24924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.83D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 184 184 184 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.005353283399 -617.101901971186 -0.096548687787 -617.250616528767 -0.148714557581 -617.247459063172 0.003157465595 -617.255213081837 -0.007754018664 -617.255608508768 -0.000395426931 -617.255626413418 -0.000017904650 -617.255626904552 -0.000000491134 -617.255608985458 0.000017919094 -617.255609396916 -0.000000411458 -617.255609269171 0.000000127745 -617.255609465346 -0.000000196175 -617.255609465476 -0.000000000130 -617.255609465609 -0.000000000133 -617.255609465618 -0.000000000010 -617.255609466 15 6.149376368295e+02 -3.473172927233e+03 1.220957580791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.54538015e-05 1.39771635e-05 -2.93853186e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007059491 -0.001509371 -0.005960411 0.007130155 0.001534598 -0.005902241 -0.001398327 -0.002663883 -0.001963453 0.001397397 0.002611779 -0.001943294 0.006282133 0.001692202 -0.004816139 -0.006313787 -0.001785545 -0.004888020 -0.001800844 0.005269146 -0.001394456 0.001816969 -0.005222483 -0.001417432 -0.001398807 0.009099281 0.000403476 0.001393595 -0.009089758 0.000431059 0.004060864 0.007179915 0.003997004 -0.004120733 -0.007037466 0.004023880 -0.009238912 0.004316767 0.006933111 0.009220600 -0.004287755 0.006933567 0.010386123 -0.001403343 0.007811999 -0.010339120 0.001248558 0.007806659 -0.000937910 0.002717338 -0.007709405 0.000939993 -0.002705916 -0.007706990 -0.003308276 0.007071166 0.000757374 0.001342321 0.006954582 -0.006010663 0.003291980 -0.007040534 0.000742522 -0.001347934 -0.006952347 -0.006011104 0.001431660 0.007888303 -0.001259606 -0.001418569 -0.007872003 -0.001262793 0.000732018 0.007587214 0.001612298 -0.000737545 -0.007653351 0.001621340 -0.004135072 0.004028166 0.003235050 0.004110607 -0.003990065 0.003215112 0.004914143 0.001333945 0.004369306 -0.004895231 -0.001319140 0.004352251 0.010386123 0.004989077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.264618223857 -617.264670153434 -0.000051929578 -617.264669723617 0.000000429818 -617.264670330627 -0.000000607010 -617.264670370421 -0.000000039794 -617.264670373395 -0.000000002974 -617.264670373556 -0.000000000161 -617.264670373577 -0.000000000020 -617.264670373569 0.000000000008 -617.264670374 9 6.139234681286e+02 -3.437052923694e+03 1.203497756643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.89845 0.90657 0.14664 0.17158 0.20398 1.17427 0.81412 0.72195 0.68026 0.86897 0.89845 0.90657 0.14664 0.17158 0.20398 1.17441 0.81381 0.75578 0.42286 0.85488 0.91815 0.81043 0.05311 -0.16443 0.07338 1.17441 0.81381 0.75578 0.42286 0.85488 0.91814 0.81043 0.05311 -0.16442 0.07337 1.17441 0.81385 0.75665 0.41576 0.85662 0.90345 0.82106 0.02531 -0.13686 0.08322 1.17441 0.81385 0.75665 0.41576 0.85662 0.90345 0.82106 0.02531 -0.13687 0.08323 1.17437 0.81405 0.75033 0.54602 0.86010 0.93503 0.82340 0.12521 0.20895 0.18752 1.17437 0.81405 0.75033 0.54602 0.86010 0.93503 0.82340 0.12521 0.20895 0.18753 1.17437 0.81406 0.75004 0.55298 0.85900 0.93378 0.82463 0.11624 0.20099 0.18297 1.17437 0.81406 0.75004 0.55298 0.85900 0.93378 0.82463 0.11624 0.20099 0.18297 1.17442 0.81416 0.75452 0.52537 0.86260 0.91983 0.82021 0.14466 0.04311 0.17803 1.17442 0.81416 0.75452 0.52536 0.86259 0.91983 0.82021 0.14466 0.04312 0.17802 1.17442 0.81417 0.75505 0.52572 0.86642 0.90974 0.82550 0.17618 -0.01962 0.20674 1.17442 0.81417 0.75505 0.52572 0.86642 0.90974 0.82550 0.17618 -0.01962 0.20674 0.51544 0.24300 0.51544 0.24300 0.51221 0.25975 0.51159 0.26053 0.51221 0.25975 0.51159 0.26053 0.51651 0.24744 0.51651 0.24744 0.51629 0.24531 0.51629 0.24531 0.51639 0.26054 0.51639 0.26054 0.51633 0.26017 0.51633 0.26017 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.300582 -0.300582 -0.586793 -0.586793 0.287615 0.287616 0.286525 0.286525 -0.424973 -0.424974 -0.409059 -0.409059 -0.236892 -0.236892 -0.234329 -0.234329 0.241560 0.241560 0.228033 0.227886 0.228033 0.227886 0.236050 0.236050 0.238393 0.238393 0.223073 0.223073 0.223495 0.223495 0.00000 9.21063865e-08 9.10291558e-06 -2.51721851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.6398 0.6398 -92.5033 -83.2143 -92.3680 -0.3040 0.0000 0.0003 -3.1414 6.1476 -3.0062 -0.3040 0.0000 0.0003 0.0025 -0.0001 -9.8139 0.0008 -0.0014 42.0239 0.0012 0.0007 3.1870 0.6968 -3252.2375 -855.0193 -597.2112 -2.5899 -0.0051 9.6992 -0.0042 -0.0015 -0.0050 -639.3497 -606.1818 -247.2417 -0.0013 -0.0017 14.6174 0 -617.2646704 4.025E-9 2.649E-5 -2.3355797,4.5705798,-2.2350001,-0.2259962,-0.0000013,0.0002459 C01 [X(C16H14)] 0. 0.0000091 -0.2517219 @ 0.000087022 0.000006084 0.000007799 -0.000087416 -0.000006394 0.000007707 -0.000037630 0.000065512 -0.000048134 0.000037870 -0.000065192 -0.000048317 -0.000010002 -0.000048425 0.000011063 0.000010296 0.000049225 0.000011271 0.000012997 -0.000090803 0.000008082 -0.000013568 0.000090178 0.000008716 -0.000020495 0.000014757 0.000018466 0.000020921 -0.000015032 0.000018796 0.000020223 0.000016280 0.000008362 -0.000019661 -0.000016449 0.000007443 0.000018023 0.000020902 -0.000021065 -0.000018491 -0.000021388 -0.000021144 -0.000009066 0.000026454 -0.000002885 0.000008998 -0.000025657 -0.000002329 -0.000018329 -0.000005303 -0.000002621 0.000018381 0.000005409 -0.000002567 -0.000004555 -0.000014227 0.000006760 0.000003323 -0.000009983 0.000009515 0.000004552 0.000014165 0.000006824 -0.000003365 0.000009875 0.000009611 0.000003382 0.000005412 0.000004173 -0.000003430 -0.000005353 0.000004074 -0.000005682 -0.000001741 -0.000002337 0.000005588 0.000001735 -0.000002248 -0.000002748 0.000002202 0.000002807 0.000002810 -0.000002102 0.000002857 0.000005190 -0.000010370 -0.000000318 -0.000005143 0.000010230 -0.000000363 192.17119999999994 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000085357 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1440.inp" -scrdir="/scratch/" chk=000085357-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 000085357 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000109 0.000030 0.002010 0.000788 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.092304e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.3670427239 188 440 188 55 55 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 30 30 30 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.580615 0.000000 1.563168 2.517896 0.000000 2.517896 1.563169 3.752080 0.000000 1.527638 2.432144 2.604313 2.422337 0.000000 2.432143 1.527637 2.422337 2.604314 3.227335 0.000000 2.428134 2.433978 1.522127 3.650877 3.298587 1.418180 0.000000 2.433977 2.428133 3.650875 1.522126 1.418180 3.298584 3.877324 0.000000 2.644133 3.812581 3.272001 3.756825 1.410487 4.426646 4.170554 2.454183 0.000000 3.812581 2.644133 3.756825 3.272003 4.426646 1.410487 2.454182 4.170552 5.613583 0.000000 3.805909 3.767726 2.642895 4.880533 4.526153 2.455312 1.410168 5.067407 5.199168 2.846454 0.000000 3.767726 3.805909 4.880531 2.642894 2.455312 4.526150 5.067407 1.410169 2.846455 5.199166 6.113546 0.000000 3.901877 4.806061 4.600838 4.329048 2.439018 5.402209 5.293425 2.819944 1.416228 6.414306 6.222406 2.457060 0.000000 4.806061 3.901877 4.329049 4.600839 5.402211 2.439019 2.819944 5.293423 6.414307 1.416228 2.457060 6.222405 7.200200 0.000000 4.803275 4.336859 3.897948 5.261840 5.442428 2.820964 2.438175 5.668619 6.237291 2.456849 1.416355 6.621972 7.114851 1.416059 0.000000 4.336858 4.803274 5.261838 3.897947 2.820963 5.442426 5.668620 2.438176 2.456849 6.237290 6.621973 1.416355 1.416059 7.114850 7.284565 0.000000 1.107234 2.241922 2.211894 3.106153 2.169706 3.332715 3.325056 3.081261 3.052643 4.692283 4.681029 4.352298 4.327651 5.732129 5.727613 4.849709 0.000000 2.241922 1.107234 3.106154 2.211893 3.332716 2.169705 3.081261 3.325054 4.692283 3.052643 4.352298 4.681028 5.732128 4.327651 4.849709 5.727612 2.439662 0.000000 2.229945 3.422627 1.105698 4.414112 2.716399 3.278652 2.200751 3.942043 2.881419 4.535186 2.949027 4.965244 4.168590 4.938025 4.298320 5.050330 2.819844 4.131897 0.000000 2.213132 3.094002 1.108619 4.499265 3.493366 3.062896 2.173704 4.565912 4.110626 4.332244 3.072449 5.850218 5.500490 4.841629 4.336387 6.234773 2.385282 3.329403 1.779353 0.000000 3.422629 2.229946 4.414114 1.105698 3.278654 2.716402 3.942047 2.200751 4.535188 2.881422 4.965249 2.949027 4.938026 4.168594 5.050335 4.298321 4.131897 2.819843 5.068956 5.208919 0.000000 3.093999 2.213131 4.499263 1.108620 3.062894 3.493366 4.565913 2.173704 4.332242 4.110629 5.850219 3.072450 4.841627 5.500493 6.234775 4.336387 3.329398 2.385279 5.208915 5.091612 1.779354 0.000000 2.927929 4.350103 3.164213 4.606401 2.184833 4.860246 4.308835 3.452316 1.097013 6.133120 5.235592 3.943455 2.182493 6.815785 6.431930 3.449710 3.157767 5.141810 2.519906 3.819536 5.431555 5.169658 0.000000 4.350103 2.927930 4.606402 3.164215 4.860247 2.184834 3.452317 4.308833 6.133121 1.097013 3.943455 5.235589 6.815784 2.182493 3.449710 6.431929 5.141811 3.157768 5.431553 5.169662 2.519908 3.819540 6.776956 0.000000 4.337310 4.616752 2.929530 5.762520 5.016468 3.452140 2.183374 5.761887 5.443986 3.943013 1.096571 6.758603 6.488861 3.450353 2.183636 7.076060 5.121582 5.196543 2.908910 3.193884 5.939575 6.726382 5.274238 5.040008 0.000000 4.616751 4.337308 5.762517 2.929528 3.452139 5.016464 5.761886 2.183373 3.943014 5.443982 6.758602 1.096571 3.450353 6.488857 7.076057 2.183636 5.196543 5.121579 5.939569 6.726381 2.908907 3.193886 5.040008 5.274234 7.494775 0.000000 4.813538 5.839890 5.344265 5.424036 3.433786 6.373520 6.116107 3.915988 2.180832 7.395213 6.937672 3.447211 1.096065 8.088445 7.883053 2.178686 5.163018 6.757115 4.736925 6.186687 6.021997 5.916857 2.511781 7.848439 7.065622 4.351624 0.000000 5.839890 4.813537 5.424037 5.344266 6.373521 3.433786 3.915987 6.116106 7.395214 2.180831 3.447211 6.937670 8.088445 1.096065 2.178686 7.883052 6.757115 5.163017 6.021995 5.916859 4.736929 6.186690 7.848440 2.511779 4.351624 7.065618 8.979200 0.000000 5.835674 5.431985 4.811428 6.330904 6.432837 3.917019 3.433064 6.683120 7.121262 3.447039 2.180874 7.561880 7.952158 2.178709 1.096088 8.150724 6.750485 5.927418 5.080707 5.178557 6.066411 7.314743 7.252048 4.350643 2.513705 7.998780 8.648447 2.503669 0.000000 5.431984 5.835674 6.330901 4.811427 3.917017 6.432835 6.683120 3.433065 3.447038 7.121261 7.561881 2.180874 2.178707 7.952157 8.150724 1.096088 5.927417 6.750484 6.066405 7.314740 5.080708 5.178558 4.350641 7.252047 7.998782 2.513708 2.503666 8.648447 8.967341 0.000000 C16H14 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,14,13,11,12,10,9,3,4,7,8,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s6;s4s5;s5;s6;s7;s8;s9;s10;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0965938 0.3755075 0.3469730 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= 7750 NPrTT= 39718 LenC2= 7279 LenP2D= 24924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.83D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.040328213716 -617.127282496350 -0.086954282634 -617.262204387028 -0.134921890678 -617.259868310924 0.002336076104 -617.264397185588 -0.004528874663 -617.264739372599 -0.000342187011 -617.264759819000 -0.000020446402 -617.264760177425 -0.000000358425 -617.264665708188 0.000094469237 -617.264666011509 -0.000000303321 -617.264665932314 0.000000079195 -617.264666057081 -0.000000124767 -617.264666058583 -0.000000001502 -617.264666058687 -0.000000000104 -617.264666058703 -0.000000000015 -617.264666058704 -0.000000000002 -617.264666059 16 6.139234855558e+02 -3.437052961192e+03 1.203497766853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208671. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.87D-15 1.08D-09 XBig12= 3.43D+02 8.25D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.87D-15 1.08D-09 XBig12= 6.70D+01 1.34D+00. 90 vectors produced by pass 2 Test12= 7.87D-15 1.08D-09 XBig12= 2.58D-01 6.18D-02. 90 vectors produced by pass 3 Test12= 7.87D-15 1.08D-09 XBig12= 7.01D-05 8.39D-04. 61 vectors produced by pass 4 Test12= 7.87D-15 1.08D-09 XBig12= 1.99D-08 1.93D-05. 3 vectors produced by pass 5 Test12= 7.87D-15 1.08D-09 XBig12= 3.40D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.08D-09 XBig12= 1.79D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.854 5.071 166.553 0.000 -0.002 119.915 288.292 13.919 361.478 0.000 -0.005 225.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1357.100S 2017-06-14T08:55:39.000+02:00 -9.90721 -9.90715 -9.90330 -9.90330 -9.90158 -9.90158 -9.89990 -9.89989 -9.89961 -9.89961 -9.89915 -9.89915 -9.89861 -9.89860 -9.89806 -9.89806 -0.80102 -0.77219 -0.73709 -0.70212 -0.67741 -0.67311 -0.63994 -0.62939 -0.59156 -0.55530 -0.53730 -0.51148 -0.50550 -0.50237 -0.45579 -0.43639 -0.41613 -0.41137 -0.40737 -0.39610 -0.38438 -0.38078 -0.36189 -0.35581 -0.34842 -0.34267 -0.32717 -0.32487 -0.30055 -0.29670 -0.29617 -0.29487 -0.28617 -0.28240 -0.27680 -0.21778 -0.21542 -0.20651 -0.20585 -0.03856 -0.02884 -0.02563 -0.02551 0.08399 0.09143 0.09433 0.09483 0.10123 0.11621 0.12430 0.12568 0.12981 0.13215 0.13805 0.14556 0.15217 0.16339 0.16541 0.16781 0.18166 0.18370 0.19415 0.20716 0.21432 0.21435 0.23152 0.23471 0.23545 0.24592 0.25580 0.26791 0.27523 0.27623 0.29630 0.30720 0.31184 0.31610 0.32652 0.33042 0.33443 0.33695 0.34381 0.34885 0.36110 0.36438 0.37072 0.37085 0.37980 0.38441 0.39802 0.39886 0.40624 0.41527 0.41698 0.42690 0.43162 0.43483 0.44184 0.45166 0.45689 0.46508 0.46775 0.46942 0.48129 0.48876 0.51203 0.52542 0.54160 0.54710 0.56403 0.57826 0.59434 0.60038 0.62713 0.63000 0.64403 0.65613 0.67157 0.68052 0.68491 0.71018 0.71642 0.73089 0.75167 0.78057 0.78456 0.80146 0.90431 0.92566 0.92748 0.93142 0.93370 0.95226 0.97889 0.99316 1.00188 1.02695 1.03707 1.05640 1.05854 1.12428 1.12634 1.14419 1.16323 1.18791 1.20640 1.21222 1.22836 1.27307 1.28630 1.31992 1.32647 1.35253 1.46148 1.48051 1.57664 22.29975 22.35887 22.53581 22.54096 22.58944 22.59056 22.62993 22.64058 22.67866 22.68256 22.69582 22.70999 22.72017 22.72159 22.80196 22.80547 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.300590 -0.300590 -0.586813 -0.586813 0.287638 0.287638 0.286503 0.286504 -0.424972 -0.424972 -0.409049 -0.409049 -0.236880 -0.236880 -0.234338 -0.234338 0.241562 0.241562 0.228034 0.227897 0.228034 0.227897 0.236051 0.236050 0.238388 0.238388 0.223069 0.223070 0.223500 0.223500 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 C C C C C C C C C C C C C C C C -0.059028 -0.059028 -0.130882 -0.130882 0.287638 0.287638 0.286503 0.286504 -0.188921 -0.188922 -0.170661 -0.170661 -0.013811 -0.013811 -0.010838 -0.010838 0.00000 -7.92063059e-07 9.14583765e-06 2.51699165e-01 1.81854076e+02 5.07069091e+00 1.66553381e+02 -4.53128850e-05 -1.67705635e-03 1.19915180e+02 -1.8256 -0.0005 0.0005 0.0006 7.1595 13.5165 38.4206 84.9243 129.4712 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4179 84.9219 129.4707 156.0783 225.8923 265.5813 267.2215 361.2071 410.7307 428.9754 450.1410 474.2461 521.7644 527.5435 545.2101 560.0861 592.0865 643.8307 709.6622 715.8423 724.4738 726.5184 748.1529 763.3188 807.0829 823.7785 842.7301 864.0112 875.3282 908.0019 926.4216 940.4756 970.8286 981.7767 983.0558 984.7379 1001.1215 1023.6646 1024.3712 1035.1376 1071.5882 1096.0374 1138.5217 1144.8597 1168.0011 1168.6075 1171.6756 1173.1931 1184.0716 1213.3071 1217.5652 1225.5483 1249.7444 1272.9942 1292.7922 1296.7328 1303.6386 1307.4320 1387.1094 1387.1215 1444.3630 1444.8079 1456.5917 1458.3525 1474.4136 1475.8226 1594.7079 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