Gaussian 09 GINC-KIMIK2062 CBGUSER 000103502 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,9,8,4,7,3,5,2,6,1/CRV:3.3,4.3,10.3,11.1/rA:27O1CCCCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s8;s9;s10;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5704.inp" -scrdir="/scratch/" chk=000103502.chk nprocshared=4 mem=3GB #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 000103502 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 16 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 15.9949146 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 10 11 11 11 6 3 6 7 12 4 13 14 5 15 16 6 17 18 8 19 20 9 21 10 22 11 23 24 25 26 27 1.2245 1.5299 1.5152 1.5154 1.0974 1.5233 1.0974 1.0945 1.5237 1.094 1.0969 1.5079 1.0936 1.0919 1.5001 1.0975 1.0973 1.341 1.0874 1.5001 1.0871 1.5208 1.0966 1.0958 1.0953 1.0947 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 2 2 2 4 4 13 3 3 3 5 5 15 4 4 4 6 6 17 1 1 2 2 2 2 8 8 19 7 7 9 8 8 10 9 9 9 11 11 23 10 10 10 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 12 7 12 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 2 5 5 8 19 20 19 20 20 9 21 21 10 22 22 11 23 24 23 24 24 25 26 27 26 27 27 101.2517 112.9925 110.0639 113.0213 107.1575 111.7492 104.1126 111.355 112.1652 109.5694 111.6489 107.9827 104.4214 112.3595 109.9351 112.0768 110.0709 107.961 101.9869 111.3847 111.8738 108.9417 111.3618 110.9476 124.4276 123.568 112.0043 111.3916 110.5732 109.5923 111.3503 107.9103 105.8237 123.7851 116.9482 119.2526 123.7755 119.5384 116.6778 111.3915 110.3435 109.0616 109.3274 110.0316 106.5683 111.3337 110.1558 111.1803 107.9353 108.1341 107.9738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 12 12 12 3 3 7 7 12 12 3 3 3 6 6 6 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 2 2 19 19 20 20 7 7 21 21 8 8 8 22 22 22 9 9 9 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 13 14 4 13 14 4 13 14 1 5 1 5 1 5 8 19 20 8 19 20 8 19 20 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 2 1 2 1 2 9 21 9 21 9 21 10 22 10 22 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 33.345 -84.633 154.2207 154.514 36.5359 -84.6103 -79.7885 162.2335 41.0872 165.6491 -14.2668 44.5003 -135.4156 -79.0416 101.0425 68.827 -55.5526 -171.832 -176.9305 58.6899 -57.5895 -55.9593 179.6612 63.3818 -41.5595 -163.255 76.4879 77.6412 -44.0544 -164.3115 -162.7801 75.5244 -44.7327 31.2004 -84.8727 150.3114 153.0823 37.0092 -87.8068 -86.7539 157.173 32.357 169.7207 -10.3625 -72.442 107.4747 50.2482 -129.8351 -121.9778 59.4055 1.9631 -176.6536 117.6857 -60.931 -179.4491 1.6308 -0.8624 -179.7825 -89.9972 31.6267 148.363 88.9514 -149.4247 -32.6884 61.253 -179.0429 -59.3895 -60.9593 58.7448 178.3981 -177.6723 -57.9682 61.6851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4553 LenP2D= 15709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.99D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00245 0.00500 0.00563 0.00604 0.00761 0.01561 0.01636 0.01763 0.02263 0.02940 0.03706 0.04089 0.04227 0.04250 0.04362 0.04861 0.05254 0.05460 0.05583 0.05608 0.05620 0.05641 0.06066 0.06658 0.06748 0.07017 0.07467 0.08168 0.09214 0.09526 0.09642 0.10949 0.12581 0.12918 0.14242 0.15915 0.15979 0.16027 0.16035 0.16185 0.20021 0.21708 0.21872 0.22018 0.22282 0.22625 0.24996 0.27493 0.28279 0.28967 0.30298 0.30646 0.31197 0.31789 0.32626 0.33668 0.33860 0.33970 0.34004 0.34051 0.34059 0.34152 0.34197 0.34265 0.34302 0.34348 0.34374 0.34540 0.34643 0.34974 0.35124 0.36906 0.57956 0.91960 RFO step: Lambda=-4.90993324D-08. 1 2 3 0.00191170 0.00000160 0.00000000 0.00000114 0.00000005 0.00000005 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 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 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 2.37163 2.92844 2.91771 2.92878 2.10569 2.94216 2.09455 2.08355 2.92746 2.08493 2.09157 2.90480 2.09608 2.08573 2.86032 2.09311 2.09639 2.56787 2.08467 2.86339 2.08422 2.93084 2.09216 2.09769 2.08820 2.08939 2.09042 1.81444 2.04257 1.89389 1.97123 1.84250 1.88800 1.81972 1.90969 1.96831 1.92152 1.97071 1.87372 1.81575 1.96436 1.91857 1.96919 1.91982 1.87619 1.82835 1.94057 2.01189 1.87782 1.93864 1.86355 2.18398 2.19349 1.90567 1.96885 1.90735 1.87317 1.91985 1.92752 1.86360 2.18802 2.02306 2.07209 2.18830 2.07217 2.02271 1.96487 1.91459 1.91012 1.91638 1.89454 1.86029 1.93444 1.93871 1.93680 1.88932 1.88057 1.88184 0.54685 -1.50813 2.69096 2.73363 0.67865 -1.40544 -1.40820 2.82001 0.73592 2.89654 -0.23503 0.66494 -2.46663 -1.39462 1.75699 1.21214 -0.92932 -2.94402 -2.96501 1.17672 -0.83798 -0.93226 -3.07371 1.19478 -0.66081 -2.79821 1.39426 1.38601 -0.75139 -2.84210 -2.80336 1.34243 -0.74829 0.50699 -1.51638 2.64298 2.64121 0.61784 -1.50599 -1.54722 2.71260 0.58878 2.98147 -0.17021 -1.23530 1.89620 0.79850 -2.35318 -2.11684 1.03212 0.01761 -3.11661 2.07027 -1.06395 -3.13523 0.01144 -0.00120 -3.13771 -2.12125 0.01825 2.05348 1.01539 -3.12829 -1.09307 1.07186 -3.11021 -1.01696 -1.06663 1.03448 3.12773 -3.09396 -0.99285 1.10040 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00006 0.00003 -0.00005 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00006 0.00005 -0.00006 0.00003 -0.00011 0.00001 -0.00006 -0.00005 0.00005 0.00007 -0.00003 0.00005 -0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00007 0.00009 0.00001 -0.00003 -0.00015 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00007 0.00002 0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00001 0.00007 0.00005 -0.00006 -0.00007 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00011 -0.00014 -0.00003 -0.00012 -0.00016 -0.00005 -0.00017 -0.00021 -0.00010 0.00006 0.00005 0.00000 -0.00001 0.00015 0.00013 -0.00088 -0.00090 -0.00086 -0.00085 -0.00086 -0.00082 -0.00091 -0.00093 -0.00089 0.00012 0.00015 0.00014 0.00008 0.00010 0.00010 0.00012 0.00015 0.00015 -0.00009 -0.00013 -0.00006 -0.00009 -0.00014 -0.00007 -0.00013 -0.00018 -0.00011 0.00002 0.00003 0.00010 0.00011 -0.00008 -0.00007 -0.00017 -0.00039 -0.00017 -0.00039 -0.00011 -0.00033 -0.00034 -0.00015 -0.00012 0.00007 0.00001 0.00007 0.00001 -0.00017 -0.00012 -0.00017 -0.00034 -0.00034 -0.00031 -0.00033 -0.00033 -0.00030 -0.00038 -0.00038 -0.00036 -0.00002 0.00001 -0.00008 0.00007 -0.00001 0.00005 -0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00009 0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00004 -0.00003 -0.00008 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00008 -0.00010 0.00011 -0.00003 0.00002 -0.00006 0.00001 0.00026 0.00005 -0.00004 -0.00017 -0.00010 -0.00006 -0.00008 0.00003 0.00012 0.00009 -0.00010 0.00011 0.00001 -0.00006 -0.00005 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00020 -0.00006 0.00000 0.00010 0.00020 -0.00004 -0.00008 0.00013 -0.00004 0.00010 -0.00004 -0.00006 -0.00016 0.00005 0.00014 0.00000 -0.00008 0.00007 -0.00005 -0.00003 -0.00003 0.00002 0.00008 0.00002 -0.00017 -0.00026 -0.00034 -0.00021 -0.00030 -0.00038 -0.00027 -0.00036 -0.00044 0.00017 0.00017 0.00026 0.00026 0.00034 0.00034 -0.00127 -0.00122 -0.00114 -0.00126 -0.00121 -0.00113 -0.00130 -0.00124 -0.00117 0.00016 0.00009 0.00025 0.00045 0.00039 0.00055 0.00018 0.00012 0.00028 -0.00001 -0.00001 0.00006 -0.00007 -0.00007 -0.00001 -0.00005 -0.00005 0.00001 -0.00012 -0.00012 -0.00008 -0.00008 -0.00013 -0.00013 -0.00075 -0.00043 -0.00089 -0.00057 -0.00076 -0.00043 0.00028 0.00007 -0.00005 -0.00027 -0.00033 -0.00041 -0.00021 -0.00012 -0.00020 0.00000 -0.00016 -0.00019 -0.00020 -0.00011 -0.00014 -0.00015 -0.00015 -0.00018 -0.00019 0.00002 0.00000 -0.00010 0.00013 0.00002 0.00000 -0.00001 0.00002 -0.00006 0.00002 -0.00001 -0.00008 0.00004 0.00001 -0.00007 -0.00002 0.00000 0.00003 -0.00001 -0.00009 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00011 -0.00004 0.00017 -0.00010 0.00005 -0.00017 0.00003 0.00020 0.00000 0.00001 -0.00010 -0.00013 0.00000 -0.00009 0.00005 0.00007 0.00008 -0.00010 0.00011 0.00008 0.00004 -0.00004 -0.00001 -0.00017 0.00004 0.00002 -0.00005 -0.00021 -0.00006 -0.00008 0.00012 0.00027 -0.00004 -0.00009 0.00012 -0.00003 0.00002 -0.00004 0.00002 -0.00011 -0.00001 0.00007 0.00005 -0.00007 0.00009 -0.00006 -0.00004 0.00000 0.00003 0.00004 0.00003 -0.00027 -0.00040 -0.00037 -0.00034 -0.00046 -0.00044 -0.00045 -0.00057 -0.00055 0.00023 0.00022 0.00026 0.00024 0.00049 0.00047 -0.00215 -0.00211 -0.00200 -0.00211 -0.00207 -0.00195 -0.00221 -0.00218 -0.00206 0.00027 0.00024 0.00039 0.00053 0.00049 0.00064 0.00031 0.00027 0.00042 -0.00009 -0.00014 -0.00001 -0.00017 -0.00021 -0.00008 -0.00018 -0.00023 -0.00010 -0.00010 -0.00009 0.00002 0.00004 -0.00021 -0.00020 -0.00093 -0.00082 -0.00106 -0.00095 -0.00088 -0.00077 -0.00006 -0.00009 -0.00017 -0.00020 -0.00032 -0.00034 -0.00020 -0.00029 -0.00031 -0.00017 -0.00050 -0.00052 -0.00051 -0.00044 -0.00047 -0.00046 -0.00053 -0.00056 -0.00055 2.37165 2.92844 2.91760 2.92891 2.10571 2.94216 2.09454 2.08357 2.92740 2.08495 2.09157 2.90472 2.09611 2.08574 2.86025 2.09309 2.09639 2.56790 2.08466 2.86330 2.08420 2.93086 2.09215 2.09769 2.08819 2.08939 2.09041 1.81455 2.04254 1.89406 1.97113 1.84255 1.88784 1.81975 1.90989 1.96831 1.92153 1.97061 1.87359 1.81575 1.96427 1.91862 1.96926 1.91990 1.87609 1.82846 1.94065 2.01192 1.87778 1.93863 1.86339 2.18402 2.19351 1.90561 1.96864 1.90729 1.87309 1.91997 1.92779 1.86356 2.18792 2.02318 2.07206 2.18832 2.07213 2.02273 1.96476 1.91457 1.91018 1.91643 1.89446 1.86038 1.93439 1.93866 1.93681 1.88935 1.88060 1.88187 0.54657 -1.50853 2.69059 2.73329 0.67819 -1.40588 -1.40865 2.81944 0.73537 2.89677 -0.23481 0.66520 -2.46639 -1.39414 1.75746 1.20999 -0.93144 -2.94601 -2.96711 1.17465 -0.83993 -0.93447 -3.07589 1.19272 -0.66054 -2.79797 1.39465 1.38654 -0.75090 -2.84146 -2.80305 1.34270 -0.74787 0.50690 -1.51652 2.64298 2.64104 0.61762 -1.50606 -1.54740 2.71237 0.58868 2.98137 -0.17030 -1.23528 1.89624 0.79829 -2.35338 -2.11777 1.03131 0.01655 -3.11756 2.06940 -1.06471 -3.13529 0.01135 -0.00137 -3.13792 -2.12157 0.01791 2.05328 1.01510 -3.12861 -1.09324 1.07136 -3.11074 -1.01748 -1.06707 1.03401 3.12727 -3.09450 -0.99341 1.09985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.008069 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165828e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 10 11 11 11 6 3 6 7 12 4 13 14 5 15 16 6 17 18 8 19 20 9 21 10 22 11 23 24 25 26 27 1.255 1.5497 1.544 1.5498 1.1143 1.5569 1.1084 1.1026 1.5491 1.1033 1.1068 1.5372 1.1092 1.1037 1.5136 1.1076 1.1094 1.3589 1.1032 1.5152 1.1029 1.5509 1.1071 1.11 1.105 1.1057 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 6 6 7 2 2 2 4 4 13 3 3 3 5 5 15 4 4 4 6 6 17 1 1 2 2 2 2 8 8 19 7 7 9 8 8 10 9 9 9 11 11 23 10 10 10 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 12 7 12 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 2 5 5 8 19 20 19 20 20 9 21 21 10 22 22 11 23 24 23 24 24 25 26 27 26 27 27 103.9595 117.0308 108.5122 112.9429 105.5677 108.1747 104.2625 109.4173 112.7759 110.0947 112.9134 107.3561 104.0348 112.5495 109.9261 112.8261 109.9975 107.4976 104.7568 111.1865 115.2725 107.5909 111.0757 106.7737 125.1328 125.6779 109.1866 112.8067 109.2832 107.3246 109.9995 110.4386 106.7766 125.3641 115.9128 118.7219 125.3802 118.7264 115.8928 112.579 109.6977 109.4416 109.8006 108.5489 106.587 110.8355 111.0796 110.9705 108.2501 107.7484 107.8217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 12 12 12 3 3 7 7 12 12 3 3 3 6 6 6 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 2 2 19 19 20 20 7 7 21 21 8 8 8 22 22 22 9 9 9 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 13 14 4 13 14 4 13 14 1 5 1 5 1 5 8 19 20 8 19 20 8 19 20 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 2 1 2 1 2 9 21 9 21 9 21 10 22 10 22 11 23 24 11 23 24 25 26 27 25 26 27 25 26 31.332 -86.4095 154.1809 156.6252 38.8837 -80.5259 -80.684 161.5745 42.1649 165.9594 -13.4664 38.0983 -141.3275 -79.906 100.6682 69.4503 -53.2462 -168.6798 -169.8824 67.421 -48.0125 -53.4143 -176.1108 68.4556 -37.8617 -160.3256 79.8852 79.4126 -43.0513 -162.8405 -160.6207 76.9153 -42.8738 29.0484 -86.882 151.4319 151.3299 35.3995 -86.2866 -88.6491 155.4204 33.7343 170.8256 -9.7525 -70.7775 108.6444 45.7507 -134.8274 -121.2862 59.1362 1.009 -178.5686 118.6179 -60.9597 -179.6356 0.6555 -0.0689 -179.7778 -121.5386 1.0458 117.6557 58.1776 -179.238 -62.6281 61.4131 -178.2022 -58.2677 -61.1134 59.2714 179.2058 -177.271 -56.8863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,4,7,3,5,2,6,1/CRV:3.3,4.3,10.3,11.1/rA:27O1CCCCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s8;s9;s10;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427585 0.000000 3.533882 1.529921 0.000000 3.537236 2.407795 1.523268 0.000000 2.411431 2.506310 2.407908 1.523676 0.000000 1.224512 1.515195 2.353954 2.355765 1.507880 0.000000 2.965882 1.515367 2.539324 3.750360 3.717635 2.527453 0.000000 4.389957 2.490980 3.096729 4.532701 4.901392 3.851648 1.500121 0.000000 5.465747 3.568005 3.758554 5.277238 5.762184 4.879540 2.507195 1.341022 0.000000 6.862259 4.837818 4.905670 6.414686 7.085401 6.246746 3.908108 2.507032 1.500064 0.000000 7.488681 5.209795 4.876931 6.287990 7.245296 6.669116 4.666428 3.330059 2.495462 1.520836 0.000000 2.850266 1.097382 2.167224 2.809523 3.064995 2.116856 2.175538 2.737276 3.966976 5.026195 5.329960 0.000000 3.890971 2.183497 1.097390 2.155092 2.783505 2.814297 2.656527 3.229928 3.557991 4.778032 4.793817 3.071038 0.000000 4.463495 2.191395 1.094535 2.179111 3.376470 3.310543 3.022076 3.050438 3.587553 4.455333 4.158159 2.427821 1.773111 0.000000 4.449322 3.383407 2.187444 1.093951 2.184323 3.305053 4.584668 5.280758 5.828171 6.904705 6.613073 3.854538 2.431315 2.652287 0.000000 3.917121 2.775640 2.159398 1.096925 2.161480 2.822005 4.250689 4.885950 5.753803 6.762918 6.548456 2.739437 3.052063 2.429550 1.772019 0.000000 2.815228 3.134315 2.871101 2.175488 1.093613 2.130790 4.043872 5.290513 5.974078 7.356846 7.553294 3.914762 2.823382 3.906444 2.421083 3.052443 0.000000 2.723685 3.309875 3.337079 2.180280 1.091936 2.159984 4.600400 5.787792 6.742052 8.037056 8.174037 3.605306 3.837148 4.188829 2.731155 2.376228 1.800602 0.000000 3.177529 2.160948 2.765024 3.930903 3.765207 2.780141 1.097501 2.157236 2.647266 4.146518 4.925729 3.084564 2.441318 3.407642 4.589944 4.662219 3.783651 4.748439 0.000000 2.731981 2.148403 3.477017 4.490414 4.175652 2.756447 1.097321 2.113512 3.176052 4.479351 5.436139 2.531265 3.672571 3.997397 5.410804 4.896035 4.532798 4.910920 1.750829 0.000000 4.742325 2.831685 3.551155 4.872699 5.327427 4.239304 2.216138 1.087390 2.099024 2.722757 3.422096 2.634458 3.954022 3.306250 5.699380 4.989422 5.892590 6.089134 3.112335 2.544982 0.000000 5.523061 3.838535 3.861078 5.334841 5.716015 4.950375 2.727988 2.101800 1.087101 2.212754 3.060156 4.484030 3.355080 3.877458 5.759559 5.991089 5.725840 6.761099 2.406608 3.450519 3.064195 0.000000 7.038530 5.091076 5.393989 6.866507 7.493466 6.520934 4.167316 2.692230 2.143932 1.096595 2.149278 5.074553 5.448919 4.917947 7.472950 7.083182 7.881427 8.370684 4.618718 4.533662 2.507616 3.055236 0.000000 7.553905 5.678771 5.734762 7.254356 7.849855 7.006169 4.594377 3.325518 2.127113 1.095794 2.157638 5.975583 5.445668 5.367966 7.686027 7.695936 8.006727 8.843572 4.633130 5.098576 3.678020 2.413834 1.757441 0.000000 7.089698 4.716609 4.346163 5.662768 6.723723 6.204760 4.457782 3.179241 2.775691 2.173652 1.095337 4.674338 4.485322 3.485554 6.029550 5.774621 7.160244 7.574573 4.897496 5.251897 3.052576 3.500796 2.509072 3.076588 0.000000 8.527131 6.247823 5.931186 7.310552 8.310123 7.725499 5.688298 4.288119 3.443263 2.158383 1.094692 6.285085 5.873747 5.152986 7.612845 7.506775 8.638648 9.218447 5.973361 6.389701 4.238255 4.003623 2.476967 2.482332 1.771045 0.000000 7.601383 5.343911 4.754913 6.119952 7.113162 6.710631 4.858628 3.731736 2.758821 2.171734 1.095331 5.641216 4.469591 4.088083 6.281065 6.506829 7.290027 8.089833 4.906661 5.749083 4.074557 2.947757 3.069701 2.521610 1.773794 1.771472 0.000000 2.3141416 0.4886735 0.4209595 -9.89265 -9.89110 -9.89070 -9.88909 -9.88884 -9.87857 -0.96558 -0.78136 -0.73520 -0.70266 -0.65577 -0.62586 -0.59277 -0.54577 -0.52637 -0.49603 -0.47224 -0.44362 -0.41235 -0.41123 -0.39793 -0.39086 -0.38440 -0.36841 -0.35408 -0.34442 -0.33360 -0.32509 -0.31710 -0.30884 -0.30173 -0.29418 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13247 0.85919 0.97592 0.83759 1.27801 1.12773 0.98974 0.38787 0.23542 0.34364 1.17424 0.81404 0.72913 0.55138 0.87415 0.88269 0.90956 0.00935 0.02151 0.16771 1.17425 0.81421 0.72466 0.60976 0.89395 0.87189 0.91755 0.11526 0.11981 0.23207 1.17423 0.81424 0.72355 0.60676 0.85897 0.90338 0.92314 0.05580 0.15844 0.22632 1.17419 0.81418 0.72882 0.60348 0.91775 0.87057 0.92625 0.16459 0.06774 0.24076 1.17466 0.81373 0.79794 0.36155 0.90704 0.88288 0.67053 0.09180 0.04505 0.16730 1.17422 0.81415 0.72708 0.65556 0.87223 0.91286 0.91523 0.08564 0.19148 0.19481 1.17442 0.81405 0.75580 0.46185 0.90293 0.77370 0.92375 0.02606 0.22852 0.10860 1.17444 0.81408 0.75661 0.47101 0.90278 0.76776 0.92477 0.02051 0.24151 0.12823 1.17423 0.81426 0.72789 0.62320 0.88901 0.87871 0.92571 0.13923 0.09271 0.18784 1.17424 0.81437 0.72996 0.65859 0.92597 0.86801 0.92333 0.22288 0.12080 0.23665 0.51487 0.21611 0.51752 0.26762 0.51905 0.24057 0.51944 0.24895 0.51882 0.26771 0.51138 0.23916 0.51331 0.23078 0.51691 0.26067 0.51277 0.24515 0.52188 0.24366 0.52246 0.24489 0.51784 0.26749 0.51825 0.27432 0.51498 0.26368 0.51597 0.26833 0.51507 0.26783 1.4672 2.8563 0.0331 3.2113 -70.9851 -74.2583 -63.6266 -8.7328 0.1609 -0.2685 -1.3618 -4.6349 5.9967 -8.7328 0.1609 -0.2685 3.1317 -4.2178 -0.5481 2.7012 23.7970 -0.6853 -8.5484 -5.1970 0.1007 -0.8605 -2801.2840 -626.7084 -149.0154 -83.9889 -14.6054 -19.6907 -5.5067 -7.9800 -2.5734 -634.5142 -476.1105 -123.9893 -0.8865 0.5572 -3.2248 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,4,7,3,5,2,6,1/CRV:3.3,4.3,10.3,11.1/rA:27O1CCCCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s8;s9;s10;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487799 0.000000 3.644153 1.549662 0.000000 3.659791 2.452403 1.556924 0.000000 2.487602 2.511316 2.448200 1.549144 0.000000 1.255011 1.543983 2.437155 2.444544 1.537155 0.000000 3.003970 1.549844 2.643198 3.868337 3.797384 2.579050 0.000000 4.425489 2.551797 3.251219 4.695369 5.010676 3.920897 1.513615 0.000000 5.556659 3.650789 3.953372 5.498568 5.948056 5.007365 2.553106 1.358860 0.000000 6.958755 4.943263 5.121685 6.659806 7.286346 6.387236 3.973103 2.554756 1.515242 0.000000 7.880200 5.649109 5.396092 6.885782 7.754622 7.122149 4.941018 3.651530 2.550685 1.550936 0.000000 2.898276 1.114285 2.177063 2.847392 3.057924 2.132830 2.172782 2.734523 3.981396 5.060257 5.827794 0.000000 3.998668 2.184493 1.108387 2.199619 2.849431 2.896306 2.762133 3.404436 3.796625 5.039004 5.200386 3.076803 0.000000 4.573409 2.222614 1.102569 2.230777 3.427569 3.396856 3.108749 3.199051 3.757913 4.659822 4.753692 2.447000 1.781373 0.000000 4.569679 3.428422 2.226819 1.103296 2.223332 3.392167 4.714338 5.476700 6.096865 7.210508 7.228003 3.903223 2.478945 2.721355 0.000000 4.066086 2.855345 2.196275 1.106813 2.190344 2.932074 4.375727 5.039260 5.948614 6.976756 7.213288 2.812491 3.097588 2.480109 1.782304 0.000000 2.868800 3.145412 2.932368 2.207300 1.109196 2.150287 4.146918 5.441352 6.218441 7.622701 8.031250 3.922996 2.913687 3.982115 2.458482 3.087037 0.000000 2.782508 3.356393 3.416966 2.253439 1.103723 2.191175 4.687369 5.904566 6.932228 8.244964 8.749952 3.648403 3.926719 4.290144 2.809490 2.471005 1.776270 0.000000 3.283446 2.182351 2.852233 4.062025 3.900892 2.882867 1.107626 2.159779 2.679816 4.194688 5.017368 3.089415 2.529356 3.457594 4.726282 4.796571 3.947319 4.887692 0.000000 2.640185 2.157936 3.545891 4.542530 4.156032 2.699849 1.109363 2.166667 3.261071 4.589321 5.755397 2.526230 3.744980 4.079869 5.472780 4.968038 4.526902 4.884533 1.779567 0.000000 4.734792 2.883190 3.681545 4.998263 5.383937 4.266803 2.228760 1.103161 2.122314 2.779268 3.930258 2.612375 4.107094 3.451017 5.863974 5.105436 5.993697 6.153183 3.125879 2.596709 0.000000 5.649619 3.923346 4.062154 5.580969 5.946128 5.109646 2.777895 2.122166 1.102923 2.229794 2.873534 4.513228 3.604563 4.037058 6.051662 6.209715 6.017538 6.993809 2.439332 3.530954 3.097531 0.000000 7.044788 5.016327 5.319256 6.788849 7.447624 6.496009 4.189304 2.676060 2.156976 1.107123 2.189620 4.886391 5.461460 4.762682 7.431400 6.936702 7.930169 8.321242 4.670202 4.693931 2.435317 3.123502 0.000000 7.538474 5.742617 6.046701 7.595997 8.097480 7.102349 4.571535 3.246021 2.155888 1.110050 2.175535 5.907373 5.877930 5.683916 8.157370 7.967107 8.366905 9.065019 4.683207 5.025203 3.512877 2.593215 1.777526 0.000000 7.629796 5.251038 4.786970 6.189994 7.217514 6.744029 4.844238 3.646349 2.832101 2.201284 1.105027 5.368451 4.693510 3.998755 6.475797 6.437062 7.557032 8.178763 5.004846 5.760599 3.839963 3.229342 2.547569 3.101944 0.000000 8.892883 6.654933 6.420515 7.884709 8.799355 8.152365 5.943723 4.572095 3.508572 2.204855 1.105656 6.736614 6.275829 5.705175 8.219932 8.138597 9.111862 9.772773 6.074224 6.694893 4.688015 3.886001 2.539776 2.506697 1.791311 0.000000 8.056708 5.921972 5.558142 7.039945 7.856129 7.299735 5.149901 4.062052 2.810367 2.203883 1.106200 6.290439 5.141886 5.041077 7.271542 7.514271 7.980875 8.905035 4.983482 6.005883 4.586137 2.688966 3.113650 2.545361 1.786063 1.787404 0.000000 2.2589724 0.4472006 0.3872566 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4523 LenP2D= 15474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.10D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.919729033231 -465.029387308556 -0.109658275325 -465.154961501280 -0.125574192724 -464.567979211473 0.586982289808 -465.155681314316 -0.587702102843 -465.221777325722 -0.066096011406 -465.222095231943 -0.000317906221 -465.222136177443 -0.000040945500 -465.222139173282 -0.000002995839 -465.222208549303 -0.000069376021 -465.222208677397 -0.000000128094 -465.222208678056 -0.000000000659 -465.222208721232 -0.000000043176 -465.222208728486 -0.000000007254 -465.222208728665 -0.000000000180 -465.222208728719 -0.000000000054 -465.222208728713 0.000000000006 -465.222208729 17 4.635496176029e+02 -2.286032383233e+03 7.553371928254e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.77254053e-01 1.12377461e+00 1.30184879e-02 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 8 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 -0.017571940 -0.047803167 0.000527762 -0.002885684 0.011378293 -0.013609338 0.009648179 0.011565119 0.008597926 -0.004304243 0.016725021 -0.003233550 0.003793097 0.009584366 0.007441260 -0.000026382 0.009872954 0.002115153 0.006549425 -0.012769930 0.007976190 -0.008178698 -0.003645049 -0.005373604 0.009183829 -0.000924319 -0.001582845 -0.000427748 -0.006403306 -0.001049808 0.006198151 0.008097206 0.000736128 0.002697361 -0.000955955 0.008064568 0.003517205 -0.002798257 -0.005394102 0.005883647 0.003325859 0.000071241 -0.000362606 0.007056613 -0.001384807 -0.001483722 0.002522392 0.005711196 -0.004936171 -0.000567915 -0.007258639 -0.009165042 -0.003883303 -0.002487839 0.000594888 0.002434488 -0.005356004 -0.005338890 -0.007304348 0.002210877 0.000760646 -0.000996616 0.009772998 -0.002599970 0.000849468 -0.008843207 0.000735383 -0.003547948 0.005694042 0.006407114 -0.001484508 -0.004252442 -0.004423781 0.001669126 0.003744595 0.007240167 0.003625673 0.002093060 -0.001504217 0.004378042 -0.004930809 0.047803167 0.008173058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.234664589424 -465.234734609228 -0.000070019804 -465.234734615607 -0.000000006379 -465.234739829616 -0.000005214009 -465.234739172307 0.000000657309 -465.234740046833 -0.000000874526 -465.234740036261 0.000000010572 -465.234740051885 -0.000000015624 -465.234740052534 -0.000000000650 -465.234740052566 -0.000000000031 -465.234740052560 0.000000000006 -465.234740053 11 4.627443145701e+02 -2.255679006862e+03 7.406550591879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.755376 -9.984598 -9.911559 -9.905270 -9.903925 -9.899649 -9.898200 -9.896619 -9.896310 -9.895574 -9.884259 -0.950532 -0.768104 -0.726667 -0.694314 -0.651181 -0.624832 -0.590908 -0.543332 -0.523985 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1.385948 1.432816 1.684997 22.385920 22.457841 22.548925 22.560316 22.598641 22.642257 22.652597 22.663608 22.681502 22.736584 41.551706 29.116791 15.956199 15.956812 15.956024 15.958305 15.957779 15.957167 15.955923 15.958503 15.957074 15.958035 2.654696 1.388468 1.431812 1.379179 1.476518 1.533531 1.486079 1.409170 1.304764 1.101819 1.318187 1.049616 1.542521 0.999567 1.189030 1.162350 1.077411 1.152361 1.436704 1.141571 1.740614 1.248667 1.241624 1.291757 1.402151 1.126951 1.244541 1.251486 1.456873 1.310809 2.132719 1.953459 1.396283 1.011874 1.017953 1.061606 1.073984 1.076824 1.108287 1.091334 1.110094 1.249882 1.220772 1.185646 1.281568 1.142702 1.234720 1.407519 0.984421 1.075712 1.231228 1.194358 1.210934 1.250033 1.312903 1.505850 1.484752 1.376770 1.507783 1.375884 1.272820 1.232487 1.385193 1.436925 1.493764 1.476674 1.478124 1.655568 1.740409 1.775918 1.554593 1.696979 2.094690 1.618745 2.370648 2.007467 2.106920 2.049982 1.946533 2.133770 2.226767 1.624368 2.026350 1.734944 3.186807 2.132503 1.924509 2.108887 2.560303 2.082725 1.950961 2.474205 2.763586 2.572037 2.864437 2.859278 3.012485 2.957512 3.047489 3.001361 3.103911 2.881522 3.051379 2.862441 2.691423 2.517831 2.557775 2.590096 2.611821 2.626493 2.659845 2.729969 2.671947 2.675488 2.712050 2.733391 2.737472 2.800317 2.825884 5.163529 57.412062 57.410185 57.408461 57.408881 57.413034 57.392671 57.381470 57.371391 57.381190 57.394916 105.843686 4.627443145701D+02 PT1010.300S 2017-07-29T18:22:10.000+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 O 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 -0.167595 -0.133759 -0.473396 -0.444832 -0.508320 0.087518 -0.543262 -0.169671 -0.201688 -0.452786 -0.674795 0.269022 0.214865 0.240376 0.231616 0.213466 0.249461 0.255916 0.222417 0.242084 0.234465 0.232653 0.214674 0.207432 0.221343 0.215701 0.217094 0.00000 -9.89965 -9.89820 -9.89662 -9.89631 -9.89557 -9.88426 -0.95053 -0.76810 -0.72667 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22.56032 22.59864 22.64226 22.65260 22.66361 22.68150 22.73658 41.55171 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 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 -18.75538 -9.98460 -9.91156 -9.90527 -9.90392 -9.89965 -9.89820 -9.89662 -9.89631 -9.89557 -9.88426 -0.95053 -0.76810 -0.72667 -0.69431 -0.65118 -0.62483 -0.59091 -0.54333 -0.52399 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85914 0.97868 0.85491 1.28823 1.10029 0.98002 0.40974 0.23969 0.35013 1.17433 0.81405 0.72654 0.57986 0.85899 0.86809 0.89910 0.01417 0.02583 0.16093 1.17430 0.81424 0.72375 0.62983 0.87862 0.85855 0.91844 0.11792 0.11297 0.23423 1.17430 0.81428 0.72318 0.62657 0.84534 0.89337 0.91642 0.06520 0.15930 0.20716 1.17426 0.81420 0.72616 0.63516 0.90910 0.85589 0.91554 0.17201 0.07555 0.22040 1.17475 0.81378 0.79737 0.37851 0.90002 0.87297 0.64556 0.08805 0.04253 0.17528 1.17427 0.81418 0.72503 0.66985 0.86181 0.90881 0.90334 0.08602 0.19539 0.17529 1.17447 0.81408 0.75544 0.47686 0.89611 0.77116 0.90947 0.03448 0.23277 0.11418 1.17449 0.81412 0.75722 0.48126 0.89730 0.76501 0.90950 0.02124 0.23306 0.12334 1.17429 0.81428 0.72653 0.63723 0.88028 0.87092 0.91361 0.12571 0.11121 0.18436 1.17428 0.81440 0.72693 0.67595 0.91288 0.86536 0.91644 0.21896 0.14067 0.22413 0.50787 0.24688 0.51268 0.28221 0.51497 0.24804 0.51460 0.26060 0.51406 0.27447 0.50466 0.25650 0.50833 0.23865 0.51265 0.27434 0.50653 0.25370 0.51548 0.26214 0.51551 0.26519 0.51387 0.27954 0.51061 0.28389 0.51047 0.27020 0.51112 0.27275 0.51103 0.27817 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 O 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 -0.193370 -0.121875 -0.462852 -0.425120 -0.498288 0.111157 -0.513981 -0.179027 -0.176542 -0.438424 -0.669992 0.245256 0.205116 0.236993 0.224801 0.211466 0.238844 0.253025 0.213008 0.239779 0.222382 0.219301 0.206591 0.205497 0.219329 0.216130 0.210800 0.00000 5.03435613e-01 1.19848487e+00 1.30609068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2796 3.0462 0.3320 3.3207 -69.4858 -74.6677 -64.4463 -9.0235 -0.6984 -1.2687 0.0475 -5.1345 5.0870 -9.0235 -0.6984 -1.2687 2.4327 0.3631 2.1586 4.8004 24.9780 3.2665 -7.7943 -4.3626 2.9129 2.4922 -3046.2069 -640.4276 -147.0855 -94.1893 -18.1022 -36.3342 -12.3925 -10.9377 -11.6669 -688.2063 -526.3965 -128.0147 -10.3426 -3.7726 -4.5236 0 -465.2347401 3.033E-9 2.763E-5 0.0353009,-3.8173385,3.7820376,-6.7087662,-0.5192473,-0.9432218 C01 [X(C10H16O1)] 0.5034356 1.1984849 0.1306091 @ 0.000000331 0.000019969 0.000005817 -0.000072021 0.000062351 0.000029551 0.000037820 -0.000070104 -0.000046824 -0.000048846 -0.000011038 0.000010397 0.000057056 -0.000021429 0.000043182 -0.000009541 0.000003308 -0.000026351 0.000077163 -0.000032677 -0.000046917 -0.000066811 0.000010766 0.000038983 0.000062390 0.000011319 0.000005656 -0.000044749 -0.000063179 0.000012614 0.000000078 0.000042559 -0.000027869 0.000000288 -0.000019809 -0.000003356 0.000005064 0.000032441 0.000016795 0.000000287 0.000019132 0.000004535 0.000014944 0.000017509 0.000004192 0.000004092 0.000020688 -0.000009888 -0.000001415 -0.000000276 -0.000011223 0.000001958 0.000010709 -0.000011963 -0.000021380 -0.000003018 0.000013627 -0.000012339 0.000002624 -0.000004097 0.000010505 0.000005123 -0.000012531 0.000004158 -0.000005061 0.000010168 -0.000006679 -0.000000865 -0.000005533 -0.000001641 0.000009098 -0.000004145 0.000004387 -0.000019961 0.000002363 0.000000593 -0.000010023 0.000004113 0.000004311 -0.000010154 0.000008703 136.1064 AuxInfo=1/0/N:11,10,9,8,4,7,3,5,2,6,1/CRV:3.3,4.3,10.3,11.1/rA:27O1CCCCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s8;s9;s10;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000103502 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,8,4,7,3,5,2,6,1/CRV:3.3,4.3,10.3,11.1/rA:27O1CCCCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s8;s9;s10;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17392.inp" -scrdir="/scratch/" chk=000103502-Freq.chk nprocshared=4 mem=3GB #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 000103502 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 16 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 15.9949146 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 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 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| 0.000127 0.000034 0.032050 0.013814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.693917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.0448965666 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,4,7,3,5,2,6,1/CRV:3.3,4.3,10.3,11.1/rA:27O1CCCCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s8;s9;s10;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487799 0.000000 3.644153 1.549662 0.000000 3.659791 2.452403 1.556923 0.000000 2.487602 2.511317 2.448200 1.549144 0.000000 1.255011 1.543983 2.437154 2.444543 1.537156 0.000000 3.003970 1.549843 2.643198 3.868336 3.797384 2.579050 0.000000 4.425489 2.551798 3.251220 4.695369 5.010677 3.920897 1.513615 0.000000 5.556659 3.650789 3.953373 5.498568 5.948056 5.007364 2.553105 1.358860 0.000000 6.958755 4.943263 5.121685 6.659806 7.286346 6.387235 3.973103 2.554756 1.515241 0.000000 7.880200 5.649109 5.396092 6.885781 7.754621 7.122148 4.941017 3.651530 2.550684 1.550936 0.000000 2.898276 1.114285 2.177063 2.847392 3.057924 2.132830 2.172782 2.734523 3.981396 5.060257 5.827793 0.000000 3.998669 2.184493 1.108387 2.199619 2.849432 2.896306 2.762134 3.404437 3.796625 5.039004 5.200386 3.076804 0.000000 4.573409 2.222613 1.102569 2.230776 3.427568 3.396855 3.108748 3.199051 3.757913 4.659822 4.753692 2.446999 1.781373 0.000000 4.569680 3.428422 2.226819 1.103296 2.223332 3.392167 4.714338 5.476700 6.096865 7.210508 7.228003 3.903223 2.478945 2.721356 0.000000 4.066086 2.855345 2.196274 1.106814 2.190344 2.932074 4.375726 5.039260 5.948614 6.976755 7.213287 2.812490 3.097588 2.480108 1.782304 0.000000 2.868799 3.145412 2.932368 2.207299 1.109196 2.150287 4.146918 5.441352 6.218441 7.622701 8.031249 3.922996 2.913687 3.982115 2.458483 3.087038 0.000000 2.782508 3.356393 3.416966 2.253439 1.103722 2.191175 4.687369 5.904566 6.932228 8.244964 8.749952 3.648404 3.926718 4.290144 2.809490 2.471005 1.776270 0.000000 3.283446 2.182351 2.852233 4.062025 3.900892 2.882867 1.107627 2.159780 2.679816 4.194688 5.017367 3.089416 2.529356 3.457594 4.726282 4.796571 3.947318 4.887692 0.000000 2.640185 2.157936 3.545892 4.542530 4.156032 2.699849 1.109364 2.166667 3.261071 4.589320 5.755397 2.526230 3.744981 4.079869 5.472780 4.968038 4.526902 4.884533 1.779568 0.000000 4.734793 2.883190 3.681546 4.998263 5.383937 4.266802 2.228760 1.103160 2.122314 2.779267 3.930257 2.612375 4.107094 3.451017 5.863974 5.105436 5.993697 6.153183 3.125879 2.596709 0.000000 5.649619 3.923346 4.062154 5.580968 5.946128 5.109645 2.777894 2.122166 1.102923 2.229794 2.873534 4.513228 3.604563 4.037058 6.051662 6.209715 6.017538 6.993808 2.439332 3.530954 3.097530 0.000000 7.044788 5.016327 5.319257 6.788849 7.447624 6.496008 4.189303 2.676060 2.156976 1.107122 2.189620 4.886391 5.461460 4.762682 7.431400 6.936702 7.930169 8.321241 4.670202 4.693931 2.435317 3.123502 0.000000 7.538473 5.742616 6.046701 7.595997 8.097479 7.102348 4.571535 3.246020 2.155888 1.110049 2.175534 5.907373 5.877929 5.683915 8.157370 7.967106 8.366904 9.065019 4.683207 5.025203 3.512876 2.593215 1.777525 0.000000 7.629796 5.251038 4.786970 6.189993 7.217514 6.744028 4.844238 3.646349 2.832101 2.201285 1.105027 5.368451 4.693510 3.998755 6.475796 6.437061 7.557032 8.178763 5.004847 5.760599 3.839963 3.229342 2.547570 3.101944 0.000000 8.892884 6.654933 6.420516 7.884710 8.799355 8.152365 5.943723 4.572096 3.508572 2.204855 1.105656 6.736614 6.275829 5.705176 8.219933 8.138597 9.111862 9.772773 6.074224 6.694894 4.688015 3.886002 2.539777 2.506697 1.791312 0.000000 8.056708 5.921972 5.558143 7.039944 7.856129 7.299735 5.149901 4.062052 2.810368 2.203883 1.106200 6.290438 5.141885 5.041077 7.271542 7.514270 7.980875 8.905035 4.983482 6.005883 4.586137 2.688966 3.113650 2.545361 1.786063 1.787404 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,4,7,3,5,2,6,1/CRV:3.3,4.3,10.3,11.1/rA:27O1CCCCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s8;s9;s10;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2589722 0.4472007 0.3872566 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= 4851 NPrTT= 24150 LenC2= 4523 LenP2D= 15474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.10D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.953301067917 -465.052727834422 -0.099426766505 -465.147459424584 -0.094731590162 -464.484378037573 0.663081387012 -465.164677889501 -0.680299851929 -465.234271370281 -0.069593480780 -465.234616046573 -0.000344676293 -465.234706776965 -0.000090730392 -465.234713625125 -0.000006848160 -465.234740294839 -0.000026669714 -465.234740024492 0.000000270346 -465.234740433266 -0.000000408774 -465.234740459044 -0.000000025778 -465.234740467701 -0.000000008657 -465.234740468547 -0.000000000845 -465.234740468570 -0.000000000024 -465.234740468578 -0.000000000007 -465.234740469 17 4.627442698081e+02 -2.255678856290e+03 7.406549494471e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016718. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.58D+02 6.03D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 2.87D+01 1.62D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 6.08D-02 2.34D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 1.80D-05 4.00D-04. 34 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 7.45D-10 3.39D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 4.33D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 361 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.530 -5.094 99.853 -2.844 1.514 85.407 203.402 -19.763 167.143 -13.546 5.179 153.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.100S 2017-07-29T18:26:05.000+02:00 -18.75538 -9.98460 -9.91156 -9.90527 -9.90392 -9.89965 -9.89820 -9.89663 -9.89631 -9.89558 -9.88426 -0.95053 -0.76810 -0.72667 -0.69431 -0.65118 -0.62483 -0.59091 -0.54333 -0.52399 -0.49267 -0.46848 -0.43483 -0.41177 -0.40553 -0.39483 -0.38241 -0.38004 -0.36751 -0.34646 -0.34390 -0.33384 -0.32080 -0.31463 -0.31167 -0.30087 -0.29301 -0.29240 -0.28740 -0.28321 -0.21156 -0.19383 -0.06452 -0.01283 0.07907 0.08845 0.09830 0.10298 0.10715 0.11145 0.12406 0.13387 0.13957 0.14572 0.15338 0.15900 0.16690 0.16990 0.17568 0.17740 0.18412 0.18704 0.19533 0.20713 0.21457 0.22037 0.22931 0.24386 0.25386 0.26206 0.26453 0.27635 0.27973 0.29164 0.29831 0.30124 0.32186 0.33366 0.34222 0.34898 0.36056 0.37810 0.39670 0.40316 0.40770 0.40896 0.42190 0.43398 0.44121 0.45536 0.47013 0.50171 0.50763 0.51993 0.52529 0.53620 0.54758 0.59437 0.60626 0.63477 0.65407 0.69523 0.77498 0.82375 0.83561 0.86584 0.87603 0.89507 0.91389 0.94085 0.95735 0.97821 0.99364 1.01307 1.04197 1.05231 1.07584 1.07967 1.08655 1.10588 1.12300 1.17425 1.18630 1.19199 1.25163 1.32624 1.34408 1.37934 1.38594 1.43280 1.68500 22.38592 22.45784 22.54892 22.56032 22.59864 22.64226 22.65260 22.66361 22.68150 22.73658 41.55171 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 O 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 -0.193364 -0.122004 -0.462768 -0.425093 -0.498317 0.111180 -0.513980 -0.179092 -0.176534 -0.438389 -0.669979 0.245308 0.205091 0.236990 0.224793 0.211459 0.238851 0.253034 0.213000 0.239782 0.222415 0.219290 0.206587 0.205493 0.219327 0.216124 0.210794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.193364 0.123304 -0.020688 0.011159 -0.006432 0.111180 -0.061197 0.043323 0.042756 -0.026308 -0.023733 0.00000 -5.19648890e-01 1.19609766e+00 -7.83947649e-02 1.42529615e+02 -5.09441659e+00 9.98531523e+01 -2.84376242e+00 1.51443053e+00 8.54072657e+01 -14.0794 -0.5374 -0.0006 -0.0005 -0.0002 13.4434 35.1394 36.2767 69.9810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3539 35.9390 69.8922 96.1624 116.8788 171.4133 186.0188 211.5014 247.2623 310.5395 350.7841 404.5777 469.3634 489.6447 543.9169 554.0067 609.9717 721.6975 773.8837 797.6133 821.9815 862.1362 886.1221 903.9001 929.1744 942.7291 972.2704 1000.6301 1008.0377 1027.6955 1056.3490 1068.3566 1101.5460 1119.2569 1149.3996 1152.3301 1167.9923 1196.5647 1207.0447 1243.4320 1248.9061 1268.2676 1273.8341 1285.5441 1295.2365 1302.0980 1309.2574 1317.9662 1340.8365 1385.9426 1428.2463 1458.9101 1462.9154 1472.6969 1474.4118 1480.8903 1483.9329 1652.2684 1686.3181 2935.2197 2964.4276 2968.1369 2976.3132 2987.5221 2990.5742 3001.4722 3023.4298 3028.7802 3058.3601 3066.2911 3066.9155 3072.6754 3074.3301 3080.5743 3081.8755 3.5028 2.8849 2.5208 2.8515 2.3262 3.1414 1.7752 1.5125 1.9823 2.9466 2.3219 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