Gaussian 09 GINC-KIMIK2069 CBGUSER 000116167 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 189.14420319999994 0 1 AuxInfo=1/0/N:10,11,12,8,6,13,14,5,4,9,7,15,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3/rA:31FNCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5s7;s7;s2;s9;s9;s11;s12;s1s13s14;s3;s4;s4;s6;s6;s5;s5;s8;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17688.inp" -scrdir="/scratch/" chk=000116167.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 000116167 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 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 3 10 24 4 5 16 6 17 18 8 21 22 7 19 20 8 9 23 11 12 25 26 27 13 28 14 29 15 30 15 31 1.3394 1.4619 1.4549 1.02 1.5298 1.5352 1.0996 1.5331 1.0985 1.0971 1.5028 1.0968 1.0978 1.5121 1.097 1.0975 1.3468 1.4834 1.0863 1.396 1.3961 1.0954 1.094 1.0952 1.3949 1.0866 1.3948 1.0863 1.3948 1.086 1.395 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 2 2 4 4 5 3 3 3 6 6 17 3 3 3 8 8 21 4 4 4 7 7 19 6 6 8 5 5 7 7 7 11 2 2 2 25 25 26 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 24 24 4 5 16 5 16 16 6 17 18 17 18 18 8 21 22 21 22 22 7 19 20 19 20 20 8 9 9 7 23 23 11 12 12 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 13 14 14 110.7865 109.1143 109.1842 110.3125 110.6286 108.8691 110.4829 107.5734 108.8958 110.5657 110.1253 110.7867 109.4388 109.0291 106.81 113.3323 110.0095 110.9218 107.4017 107.6329 107.2953 113.4349 107.7831 108.4099 110.4665 109.037 107.5238 121.3954 117.5913 121.012 123.8742 114.4455 121.6739 120.082 120.0875 119.8305 108.802 112.3527 112.251 106.1856 107.2267 109.7071 120.0929 122.3324 117.5534 120.0795 122.0197 117.8966 119.9974 120.0597 119.9418 120.007 120.0454 119.9475 120.0082 119.9991 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 24 24 24 3 3 3 24 24 24 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 3 3 21 21 22 22 4 4 19 19 20 20 6 6 9 9 6 6 8 8 7 7 12 12 7 7 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 5 16 4 5 16 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 8 21 22 8 21 22 8 21 22 7 19 20 7 19 20 7 19 20 7 23 7 23 7 23 8 9 8 9 8 9 5 23 5 23 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 1 14 1 14 1 13 1 13 177.8965 -59.5532 60.0734 57.6616 -179.7881 -60.1615 -170.5693 72.1475 -52.0592 -50.3762 -167.6593 68.134 -177.6412 61.2906 -56.6498 59.723 -61.3451 -179.2855 -59.0233 179.9085 61.9682 -165.4978 74.257 -44.2943 -43.047 -163.2923 78.1565 74.8916 -45.3536 -163.9049 -46.1649 -168.7973 75.0973 75.3098 -47.3225 -163.428 -168.1947 69.1729 -46.9325 13.6881 -165.4061 135.4041 -43.6901 -109.3481 71.5577 16.6288 -163.7858 137.7651 -42.6495 -104.2809 75.3045 -0.0033 179.0277 -179.5746 -0.5435 150.4182 -29.6064 -29.9947 149.9807 179.9973 -1.7236 0.0218 178.301 -179.9882 -0.7456 -0.0127 179.2299 -0.013 179.5991 -178.373 1.2391 -0.0051 179.8637 -179.2785 0.5903 179.9081 -0.0048 0.2954 -179.6174 -179.899 0.0139 0.2321 -179.855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6740 LenP2D= 22638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.79D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00571 0.00642 0.00957 0.00985 0.01198 0.01313 0.01677 0.01829 0.02049 0.02149 0.02150 0.02154 0.02155 0.02157 0.02158 0.02159 0.02173 0.02960 0.03363 0.04107 0.04345 0.04965 0.05301 0.05438 0.05796 0.06095 0.06984 0.07582 0.08003 0.08070 0.09347 0.09391 0.10017 0.11867 0.12028 0.14497 0.15011 0.15981 0.15997 0.15999 0.16013 0.16071 0.16082 0.16214 0.18416 0.19300 0.21352 0.22002 0.23303 0.23725 0.24843 0.24974 0.25017 0.27813 0.28202 0.28394 0.29162 0.30603 0.31780 0.33686 0.33839 0.33892 0.33951 0.34003 0.34031 0.34047 0.34122 0.34194 0.34332 0.34624 0.35201 0.35232 0.35272 0.35344 0.36157 0.37588 0.38134 0.41560 0.42229 0.44269 0.46235 0.46497 0.46564 0.49081 0.50081 0.54193 RFO step: Lambda=-1.21770595D-06. 1 2 3 0.00181726 0.00000242 0.00000000 0.00000171 0.00000085 0.00000085 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.66983 2.79881 2.79065 1.94512 2.91478 2.92272 2.12157 2.91573 2.09204 2.09615 2.86300 2.09383 2.10009 2.89012 2.09262 2.09947 2.58516 2.81970 2.07631 2.69501 2.69264 2.08669 2.08721 2.11297 2.66234 2.06865 2.66752 2.06785 2.65675 2.06711 2.65168 2.06696 2.01967 1.92957 1.94432 1.91402 1.93489 1.94816 1.90264 1.88312 1.87961 1.94191 1.89040 1.92105 1.92464 1.91352 1.87089 1.96899 1.93137 1.88023 1.90332 1.92524 1.85103 1.96335 1.91165 1.90949 1.91383 1.91095 1.85120 2.09709 2.05534 2.13055 2.18191 2.01897 2.08204 2.12753 2.10469 2.05091 1.90835 1.92396 1.99099 1.87105 1.88845 1.87695 2.12439 2.08763 2.07081 2.12512 2.09079 2.06715 2.06505 2.12319 2.09484 2.06367 2.12310 2.09641 2.07172 2.07443 2.13698 3.00762 -1.17375 0.92169 0.77673 2.87855 -1.30920 -3.03423 1.19627 -0.91731 -0.81069 -2.86338 1.30623 -3.07490 1.09013 -0.95013 1.08699 -1.03117 -3.07143 -0.94953 -3.06769 1.17524 -2.87547 1.26993 -0.74632 -0.76690 -2.90468 1.36225 1.27186 -0.86592 -2.88218 -0.84960 -2.98268 1.27827 1.24844 -0.88464 -2.90687 -2.97875 1.17136 -0.85088 0.25253 -2.86411 2.40595 -0.71069 -1.85105 1.31550 0.30776 -2.85564 2.43960 -0.72380 -1.81928 1.30050 -0.01020 3.10560 -3.12902 -0.01321 2.73515 -0.39504 -0.42870 2.72430 3.12990 -0.04084 -0.02276 3.08969 -3.13008 -0.00545 0.02243 -3.13613 0.00809 3.13405 -3.10463 0.02134 -0.00744 3.13274 -3.13229 0.00789 3.13752 0.00805 0.01129 -3.11817 -3.13782 -0.00837 0.00517 3.13461 -0.00058 0.00001 -0.00009 -0.00001 -0.00002 0.00000 0.00012 0.00011 0.00002 0.00006 0.00013 0.00004 0.00005 -0.00001 0.00006 0.00002 -0.00003 0.00008 0.00006 -0.00001 0.00005 0.00008 0.00006 0.00011 0.00007 0.00004 0.00005 0.00001 0.00011 0.00006 0.00013 0.00006 0.00016 -0.00004 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00007 -0.00010 -0.00001 0.00000 0.00002 -0.00013 0.00015 -0.00002 0.00004 0.00002 0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00007 -0.00005 -0.00001 0.00007 -0.00006 -0.00001 0.00007 0.00007 -0.00014 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00005 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00083 -0.00062 -0.00044 -0.00022 -0.00002 0.00003 0.00008 0.00024 0.00010 0.00000 0.00025 0.00000 -0.00013 -0.00005 -0.00013 -0.00001 -0.00009 0.00047 -0.00002 -0.00018 -0.00007 0.00013 -0.00002 0.00004 0.00028 -0.00004 0.00028 -0.00008 0.00027 0.00010 0.00023 0.00010 0.00004 0.00055 0.00070 0.00048 -0.00003 -0.00011 0.00000 -0.00022 -0.00014 0.00015 0.00059 0.00012 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0.00022 0.00023 0.00015 0.00017 -0.00012 -0.00020 -0.00043 -0.00051 0.00006 0.00014 0.00005 0.00013 -0.00066 0.00007 -0.00040 -0.00005 -0.00018 0.00009 0.00025 0.00029 -0.00002 0.00016 0.00010 0.00006 0.00017 -0.00009 0.00023 0.00002 -0.00006 -0.00016 0.00014 0.00000 -0.00001 0.00014 0.00020 0.00023 -0.00013 0.00007 -0.00017 0.00005 0.00000 0.00008 0.00004 0.00008 0.00113 0.00057 0.00029 -0.00007 0.00046 0.00008 0.00004 -0.00020 -0.00033 0.00028 -0.00040 -0.00002 -0.00002 -0.00005 0.00020 -0.00022 0.00008 0.00009 -0.00014 0.00016 0.00004 -0.00013 0.00025 0.00005 -0.00019 0.00024 -0.00023 0.00039 -0.00003 -0.00035 -0.00010 0.00018 -0.00007 -0.00018 0.00036 -0.00017 0.00019 -0.00005 -0.00002 0.00022 -0.00004 -0.00030 0.00014 -0.00019 0.00006 0.00007 -0.00003 -0.00005 0.00003 -0.00011 0.00008 0.00010 -0.00017 0.00008 0.00008 0.00008 -0.00016 -0.00041 -0.00011 -0.00016 -0.00229 -0.00200 -0.00205 0.00164 0.00128 0.00172 0.00369 0.00333 0.00377 0.00049 0.00060 0.00061 -0.00006 0.00006 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0.00051 0.00006 0.00048 2.66834 2.79826 2.78981 1.94485 2.91458 2.92284 2.12190 2.91626 2.09211 2.09632 2.86335 2.09389 2.10013 2.88997 2.09272 2.09948 2.58500 2.82002 2.07643 2.69483 2.69256 2.08695 2.08739 2.11324 2.66249 2.06868 2.66764 2.06782 2.65702 2.06729 2.65194 2.06713 2.02085 1.93070 1.94532 1.91443 1.93531 1.94813 1.90268 1.88270 1.87914 1.94235 1.89059 1.92115 1.92447 1.91295 1.87088 1.96902 1.93118 1.88052 1.90323 1.92514 1.85109 1.96381 1.91122 1.90937 1.91383 1.91096 1.85126 2.09732 2.05538 2.13029 2.18174 2.01872 2.08248 2.12703 2.10519 2.05092 1.90890 1.92443 1.99108 1.87056 1.88790 1.87682 2.12433 2.08807 2.07044 2.12503 2.09128 2.06675 2.06552 2.12277 2.09479 2.06417 2.12260 2.09641 2.07212 2.07486 2.13615 3.00666 -1.17412 0.92100 0.77235 2.87476 -1.31331 -3.03228 1.19822 -0.91560 -0.80522 -2.85790 1.31146 -3.07499 1.08984 -0.95058 1.08608 -1.03227 -3.07269 -0.94967 -3.06803 1.17474 -2.87701 1.26863 -0.74776 -0.76763 -2.90517 1.36162 1.27040 -0.86715 -2.88354 -0.84747 -2.98055 1.28063 1.25099 -0.88209 -2.90409 -2.97665 1.17346 -0.84855 0.25346 -2.86399 2.40659 -0.71086 -1.85045 1.31528 0.30570 -2.85641 2.43731 -0.72480 -1.82150 1.29958 -0.00972 3.10692 -3.12989 -0.01325 2.73660 -0.39412 -0.42593 2.72655 3.13009 -0.04015 -0.02206 3.09089 -3.13012 -0.00556 0.02189 -3.13674 0.00782 3.13413 -3.10541 0.02091 -0.00748 3.13272 -3.13227 0.00793 3.13759 0.00770 0.01102 -3.11887 -3.13774 -0.00787 0.00522 3.13510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000575 0.000061 0.008473 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.772445e-06 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 3 10 24 4 5 16 6 17 18 8 21 22 7 19 20 8 9 23 11 12 25 26 27 13 28 14 29 15 30 15 31 1.4128 1.4811 1.4768 1.0293 1.5424 1.5466 1.1227 1.5429 1.1071 1.1092 1.515 1.108 1.1113 1.5294 1.1074 1.111 1.368 1.4921 1.0987 1.4261 1.4249 1.1042 1.1045 1.1181 1.4088 1.0947 1.4116 1.0943 1.4059 1.0939 1.4032 1.0938 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 3 3 10 2 2 2 4 4 5 3 3 3 6 6 17 3 3 3 8 8 21 4 4 4 7 7 19 6 6 8 5 5 7 7 7 11 2 2 2 25 25 26 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 24 24 4 5 16 5 16 16 6 17 18 17 18 18 8 21 22 21 22 22 7 19 20 19 20 20 8 9 9 7 23 23 11 12 12 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 13 14 14 115.7185 110.556 111.4013 109.6652 110.8608 111.6211 109.0131 107.8951 107.6935 111.2635 108.3122 110.068 110.2735 109.6365 107.1939 112.8149 110.6592 107.729 109.0524 110.308 106.0565 112.4919 109.5293 109.4056 109.6543 109.4895 106.0657 120.1542 117.7622 122.0713 125.0145 115.6783 119.2922 121.8984 120.5901 117.5083 109.3405 110.2349 114.0753 107.2034 108.2001 107.541 121.7184 119.6122 118.6488 121.7606 119.7934 118.4392 118.3186 121.6497 120.0256 118.2398 121.6447 120.1154 118.7008 118.8559 122.4397 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 10 10 10 24 24 24 3 3 3 24 24 24 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 3 3 21 21 22 22 4 4 19 19 20 20 6 6 9 9 6 6 8 8 7 7 12 12 7 7 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 5 16 4 5 16 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 8 21 22 8 21 22 8 21 22 7 19 20 7 19 20 7 19 20 7 23 7 23 7 23 8 9 8 9 8 9 5 23 5 23 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 1 14 1 14 1 13 1 172.3237 -67.2509 52.8089 44.5034 164.9288 -75.0114 -173.8486 68.5411 -52.558 -46.4491 -164.0593 74.8416 -176.1785 62.4599 -54.4382 62.2798 -59.0818 -175.9799 -54.4043 -175.7659 67.3361 -164.7522 72.7619 -42.7613 -43.94 -166.4259 78.0509 72.8724 -49.6135 -165.1367 -48.6788 -170.895 73.2393 71.5304 -50.6859 -166.5516 -170.6698 67.114 -48.7517 14.4689 -164.1013 137.8507 -40.7196 -106.0574 75.3723 17.6333 -163.6164 139.7788 -41.4709 -104.2371 74.5132 -0.5845 177.938 -179.2795 -0.757 156.7126 -22.6342 -24.5627 156.0906 179.3301 -2.3399 -1.3039 177.0261 -179.3404 -0.3123 1.2849 -179.687 0.4636 179.568 -177.882 1.2225 -0.426 179.4927 -179.4668 0.452 179.7666 0.4615 0.6471 -178.658 -179.7839 -0.4798 0.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.14420319999994 AuxInfo=1/0/N:10,11,12,8,6,13,14,5,4,9,7,15,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3/rA:31FNCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5s7;s7;s2;s9;s9;s11;s12;s1s13s14;s3;s4;s4;s6;s6;s5;s5;s8;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.905672 0.000000 8.491279 1.461901 0.000000 7.904785 2.455633 1.529798 0.000000 7.905987 2.464790 1.535155 2.518050 0.000000 6.455820 3.808879 2.517644 1.533126 2.972527 0.000000 5.614899 4.291096 2.891866 2.545795 2.515716 1.512144 0.000000 6.413618 3.798687 2.538254 2.858931 1.502839 2.494487 1.346837 0.000000 4.131538 5.774311 4.367245 3.892109 3.878233 2.562174 1.483361 2.464342 0.000000 10.653356 1.454934 2.400761 3.755710 2.877429 4.917162 5.118781 4.339760 6.567623 0.000000 3.638089 6.597968 5.268811 4.938811 4.424444 3.792767 2.494980 2.941668 1.395964 7.275639 0.000000 3.638171 6.573606 5.144330 4.478620 4.969810 2.958965 2.495162 3.672123 1.396096 7.435115 2.415927 0.000000 2.368127 7.971163 6.618091 6.205676 5.808168 4.937232 3.776446 4.315704 2.418077 8.650080 1.394886 2.789836 0.000000 2.368206 7.950878 6.519276 5.845952 6.233487 4.329588 3.776398 4.843025 2.417948 8.784495 2.789572 1.394793 2.415997 0.000000 1.339357 8.566360 7.153364 6.588097 6.586061 5.153358 4.275544 5.101647 2.792183 9.324258 2.415925 2.416147 1.394821 1.395035 0.000000 8.504343 2.094262 1.099569 2.136607 2.158488 2.715150 3.125128 2.901837 4.490375 2.639605 5.513085 5.071047 6.792563 6.438787 7.188333 0.000000 8.089697 2.723671 2.168752 1.098524 2.772592 2.162920 2.918836 3.125376 4.174999 4.082998 5.017766 4.905804 6.286917 6.197841 6.792924 3.056420 0.000000 8.572351 2.697033 2.176021 1.097070 3.478999 2.156578 3.468228 3.905706 4.704935 4.047462 5.859996 5.044341 7.057840 6.396668 7.287185 2.491551 1.762776 0.000000 6.205653 4.585095 3.444519 2.140381 3.883593 1.097009 2.156401 3.297553 2.732707 5.817708 3.901085 2.889791 4.882261 4.119224 4.971093 3.745410 2.384723 2.520098 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13092 0.86137 1.02373 0.90562 1.12071 1.42732 1.39870 0.31723 0.49080 0.49605 1.15938 0.83089 0.83864 0.78265 0.90968 0.95947 1.17810 0.10745 0.10459 0.41244 1.17434 0.81412 0.73179 0.54316 0.80489 0.88951 0.90966 -0.02639 0.07383 0.13583 1.17425 0.81414 0.72214 0.63403 0.86562 0.90437 0.90938 0.11175 0.17278 0.18149 1.17421 0.81413 0.72479 0.63650 0.88157 0.89088 0.92857 0.08715 0.12298 0.22328 1.17421 0.81414 0.72201 0.64737 0.88512 0.89167 0.92068 0.13274 0.15903 0.20027 1.17435 0.81386 0.75203 0.38448 0.90397 0.91584 0.78193 -0.12716 -0.14171 0.21001 1.17436 0.81396 0.74215 0.58638 0.90389 0.93837 0.77117 0.09807 0.13629 0.25185 1.17431 0.81380 0.75475 0.44042 0.92271 0.90892 0.79734 -0.08701 -0.20467 0.12894 1.17422 0.81436 0.73407 0.68560 0.91373 0.90412 0.89066 0.19662 0.18530 0.17822 1.17434 0.81398 0.75229 0.53487 0.92538 0.91714 0.79391 0.07113 0.15887 0.21920 1.17433 0.81399 0.75063 0.54267 0.92479 0.92404 0.79134 0.05055 0.16453 0.22645 1.17431 0.81409 0.74862 0.53767 0.93479 0.91070 0.80358 0.08587 0.15700 0.24027 1.17431 0.81409 0.74856 0.53581 0.93552 0.90891 0.80512 0.09556 0.14707 0.24316 1.17441 0.81400 0.78113 0.26415 0.70271 0.96679 0.86464 0.01738 -0.04516 0.14816 0.52391 0.27283 0.51488 0.24809 0.51924 0.28604 0.51648 0.24895 0.51763 0.27214 0.51849 0.25786 0.51104 0.25002 0.52301 0.25374 0.51437 0.24149 0.51755 0.25774 0.51913 0.23717 0.52020 0.28623 0.51972 0.23392 0.52080 0.23407 0.51559 0.23267 0.51559 0.23358 -2.5358 0.6198 -1.0273 2.8053 -97.1267 -79.7717 -92.3347 -2.1823 6.3305 -2.5272 -7.3823 9.9727 -2.5903 -2.1823 6.3305 -2.5272 -46.2326 -2.8762 3.2325 20.6698 13.6344 -27.7055 23.1299 1.3417 0.9527 -8.6531 -5750.8270 -599.5686 -218.2632 -70.6114 129.1218 -21.7610 -15.7429 -19.5861 0.9985 -921.7254 -996.1860 -138.5132 -23.7861 -8.9466 -4.1526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.14420319999994 AuxInfo=1/0/N:10,11,12,8,6,13,14,5,4,9,7,15,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3/rA:31FNCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5s7;s7;s2;s9;s9;s11;s12;s1s13s14;s3;s4;s4;s6;s6;s5;s5;s8;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.075984 0.000000 8.642682 1.481067 0.000000 8.031434 2.471886 1.542437 0.000000 8.069979 2.493401 1.546635 2.515068 0.000000 6.576791 3.844052 2.546750 1.542939 3.006697 0.000000 5.730518 4.346808 2.933032 2.554433 2.558356 1.529384 0.000000 6.565673 3.831267 2.550409 2.845284 1.515034 2.512450 1.368005 0.000000 4.238487 5.838599 4.415777 3.912760 3.931198 2.586773 1.492123 2.503108 0.000000 10.978187 1.476751 2.504515 3.832076 3.084616 5.040486 5.316804 4.548436 6.780212 0.000000 3.704742 6.721510 5.365593 5.027383 4.517005 3.880470 2.551314 3.014963 1.426137 7.555430 0.000000 3.705934 6.657692 5.222838 4.501791 5.065065 2.975649 2.533899 3.756718 1.424884 7.662627 2.437480 0.000000 2.424937 8.106980 6.728001 6.307417 5.916873 5.036962 3.848487 4.408399 2.476164 8.942643 1.408849 2.825850 0.000000 2.424570 8.056378 6.616348 5.895467 6.351965 4.373662 3.839547 4.953058 2.477967 9.037075 2.827481 1.411591 2.462101 0.000000 1.412812 8.663383 7.232140 6.641551 6.676816 5.202873 4.317711 5.180642 2.825676 9.574970 2.416725 2.415785 1.405891 1.403207 0.000000 8.599837 2.163178 1.122687 2.168811 2.169786 2.721817 3.133118 2.888183 4.498060 2.758592 5.545810 5.129266 6.837221 6.503284 7.214802 0.000000 8.219319 2.720304 2.162802 1.107060 2.719449 2.188601 2.907498 3.070999 4.183617 4.142995 5.105664 4.910769 6.391978 6.238383 6.846844 3.079271 0.000000 8.717801 2.684026 2.187161 1.109235 3.486145 2.182052 3.500776 3.914370 4.749927 4.048837 5.968241 5.088889 7.180767 6.463492 7.361254 2.552073 1.783813 0.000000 6.300696 4.643691 3.497317 2.179275 3.937021 1.107364 2.168992 3.327704 2.740656 5.952944 3.997335 2.829267 4.985431 4.101297 4.997165 3.772465 2.463576 2.560829 0.000000 6.681843 4.197972 2.898889 2.180378 3.576239 1.110990 2.169583 3.130380 2.972579 5.251549 4.367571 2.983345 5.399051 4.346943 5.358185 2.629928 3.092454 2.442612 1.772423 0.000000 8.563948 2.866332 2.197491 3.477735 1.108007 3.917076 3.343134 2.149174 4.585011 2.899281 5.038931 5.724722 6.392014 6.953416 7.205214 2.444306 3.782875 4.343486 4.920052 4.290329 0.000000 8.558886 2.589339 2.161924 2.882413 1.111319 3.609340 3.193809 2.167732 4.499634 3.221739 4.909261 5.715666 6.309401 6.964057 7.183318 3.067469 2.649625 3.837230 4.354217 4.374199 1.773091 0.000000 6.309663 4.703067 3.527162 3.937329 2.223774 3.514141 2.132947 1.098737 2.715210 5.216426 2.700419 4.075068 4.018568 5.057618 5.001374 3.795335 4.070947 5.012199 4.236623 4.070840 2.457879 2.682332 0.000000 10.507074 1.029315 2.079330 2.572679 3.381595 4.025885 4.843216 4.571945 6.307915 2.085571 7.319162 6.958769 8.671373 8.369073 9.103108 2.566731 2.871648 2.339735 4.695650 4.272798 3.834959 3.496921 5.530642 0.000000 12.009125 2.116650 3.436077 4.578591 4.084547 5.917524 6.308355 5.570865 7.788713 1.104227 8.570463 8.652222 9.966767 10.040638 10.600781 3.743414 4.769084 4.625404 6.750570 6.144175 3.940445 4.038005 6.243477 2.355374 0.000000 10.850330 2.128147 2.846065 4.262458 2.830037 5.345564 5.313600 4.311228 6.722827 1.104505 7.306118 7.757332 8.693081 9.082073 9.463884 3.202164 4.442372 4.716927 6.284808 5.668170 2.393837 2.817244 4.778555 2.982404 1.777834 0.000000 11.000331 2.185910 2.792849 4.181047 3.470534 5.193198 5.483435 4.786999 6.888871 1.118137 7.732131 7.660446 9.074335 9.015496 9.617550 2.575308 4.735939 4.316235 6.182048 5.173620 3.104710 3.908161 5.433920 2.603460 1.800227 1.792926 0.000000 4.580316 6.483483 5.240985 5.097369 4.140309 4.224848 2.773828 2.743516 2.185184 7.222388 1.094683 3.434635 2.159169 3.921583 3.405004 5.553955 5.039422 6.133994 4.465397 4.855930 4.587025 4.365260 2.152566 7.188850 8.213523 6.833931 7.492697 0.000000 4.579857 6.368365 4.977783 4.141337 5.147851 2.616481 2.748404 4.058550 2.185669 7.418027 3.436099 1.094261 3.919993 2.158981 3.402272 4.778592 4.700938 4.516734 2.419407 2.328342 5.840998 5.865559 4.604105 6.525046 8.364282 7.665943 7.351076 4.350570 0.000000 2.647928 8.865133 7.534002 7.195966 6.570949 6.012613 4.739879 5.096566 3.473496 9.636890 2.190593 3.919421 1.093867 3.444421 2.170743 7.694325 7.195032 8.119814 5.975045 6.432606 6.970869 6.864696 4.524143 9.493101 10.654292 9.285635 9.807624 2.507917 5.013459 0.000000 2.649903 8.781452 7.355215 6.552342 7.247890 5.016098 4.725538 5.909099 3.474729 9.786890 3.921096 2.192957 3.445487 1.093787 2.169222 7.161921 6.955698 6.979108 4.646230 4.827322 7.855434 7.899426 6.084892 9.001323 10.772393 9.915368 9.706244 5.015046 2.506766 4.334234 0.000000 2.2619221 0.2165430 0.2028697 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6706 LenP2D= 22437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.02D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -658.408016334474 -658.483106730888 -0.075090396414 -658.658862310562 -0.175755579675 -658.669223205187 -0.010360894624 -658.684475134074 -0.015251928887 -658.685268115989 -0.000792981915 -658.685307627016 -0.000039511028 -658.685324928876 -0.000017301859 -658.685281058950 0.000043869925 -658.685280827720 0.000000231230 -658.685281249045 -0.000000421325 -658.685281279096 -0.000000030051 -658.685281290620 -0.000000011524 -658.685281291069 -0.000000000449 -658.685281291133 -0.000000000064 -658.685281291153 -0.000000000020 -658.685281291 16 6.562300270614e+02 -3.417325853501e+03 1.161765338563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.97667936e-01 2.43862955e-01 -4.04178374e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052004687 -0.001332869 -0.001445116 -0.000340407 -0.004832451 0.008370932 0.005388019 0.001427138 0.013203686 0.004325218 -0.003564067 0.000228659 0.005718299 0.001318762 -0.004211001 -0.004442558 0.001503555 0.000687636 0.010980110 0.006693189 0.002730774 -0.012793888 -0.004525114 -0.000488999 -0.030247137 0.000314682 0.000266682 -0.018944162 -0.002452883 0.003645367 0.011722901 -0.008921483 0.003418909 0.008242067 0.008201297 -0.001883698 0.007266651 -0.011903408 0.003501934 0.009433162 0.010718551 -0.004675688 -0.044737161 0.002166186 0.000491020 0.006764533 0.001749479 -0.014644406 -0.002565044 -0.003823588 0.004087179 -0.004624565 0.006212389 -0.000673429 0.006497558 0.003556246 0.001774937 0.002478889 0.006160129 -0.006000354 -0.004054159 -0.005116167 -0.003429858 -0.007813665 -0.001588259 0.006163452 0.006480961 -0.005417271 -0.001702571 -0.004121126 0.009240855 0.004086499 -0.007343412 -0.000235134 0.000698664 0.003373763 -0.004238013 0.000487969 0.002462659 -0.002267968 -0.015572993 -0.005704754 -0.001747545 0.001582219 -0.004841636 0.002983988 -0.000513613 0.004642411 -0.004480127 0.001810258 0.004791785 0.004199902 -0.001995055 0.052004687 0.009791985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -658.699123219069 -658.699180769769 -0.000057550699 -658.699179287827 0.000001481941 -658.699181658317 -0.000002370490 -658.699123536494 0.000058121823 -658.699123587385 -0.000000050891 -658.699123616353 -0.000000028968 -658.699123677525 -0.000000061172 -658.699123679743 -0.000000002218 -658.699123679792 -0.000000000049 -658.699123679823 -0.000000000032 -658.699123679818 0.000000000005 -658.699123680 12 6.552908980846e+02 -3.387468967461e+03 1.147418962513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.268281 -13.978758 -9.986218 -9.926280 -9.921310 -9.916815 -9.916597 -9.914857 -9.914590 -9.911478 -9.910454 -9.902088 -9.900423 -9.895094 -9.895012 -1.095283 -0.821812 -0.791984 -0.753212 -0.699147 -0.690154 -0.673823 -0.649641 -0.600204 -0.573879 -0.554003 -0.546804 -0.523345 -0.484462 -0.467090 -0.448525 -0.437643 -0.427681 -0.408059 -0.397322 -0.389944 -0.387320 -0.385046 -0.384186 -0.362655 -0.360248 -0.348786 -0.344027 -0.337548 -0.329966 -0.319577 -0.315152 -0.300477 -0.296360 -0.281863 -0.271702 -0.244371 -0.236792 -0.192174 -0.167058 -0.058813 -0.047284 0.009982 0.049666 0.066015 0.082784 0.098373 0.102601 0.104432 0.113154 0.122738 0.127212 0.130969 0.135193 0.146283 0.147698 0.155250 0.160243 0.165337 0.171338 0.181829 0.184681 0.191853 0.200193 0.202701 0.208718 0.215541 0.220781 0.232508 0.257903 0.260682 0.269663 0.270875 0.284903 0.292232 0.299406 0.305133 0.316171 0.319433 0.324718 0.330760 0.337469 0.347175 0.347641 0.365930 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3.328077 2.847815 2.978131 3.064563 2.838348 3.076919 3.071923 2.982734 3.012985 2.967429 2.998745 2.740034 2.616848 2.602116 2.755533 3.143631 2.705018 2.686181 2.864024 2.689344 2.622709 2.973292 2.718343 2.710232 2.747028 2.753553 2.958389 2.910386 3.017352 3.468117 6.414951 57.407990 57.408859 57.404390 57.408017 57.399715 57.404786 57.413177 57.396566 57.391889 57.384731 57.388348 57.395243 57.381899 80.071708 135.435064 6.552908980846D+02 PT1144.500S 2017-08-29T00:32:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.172437 -0.283302 -0.050729 -0.489947 -0.484077 -0.547248 0.332406 -0.416488 0.350501 -0.676894 -0.361113 -0.363297 -0.406906 -0.408111 0.311800 0.203258 0.237026 0.194718 0.234571 0.210228 0.223654 0.238934 0.223251 0.244144 0.224706 0.243702 0.193574 0.246363 0.245133 0.251744 0.250836 0.00000 -9.91682 -9.91660 -9.91486 -9.91459 -9.91148 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13099 0.86133 1.02534 0.91698 1.09449 1.42379 1.39786 0.34870 0.50144 0.50896 1.15936 0.83099 0.83130 0.78251 0.89582 0.98208 1.16232 0.11124 0.16115 0.41482 1.17439 0.81415 0.73069 0.54960 0.79188 0.88133 0.90306 -0.02970 0.06321 0.14437 1.17428 0.81416 0.72083 0.64973 0.86166 0.89654 0.90444 0.11858 0.16568 0.17721 1.17426 0.81415 0.72388 0.64863 0.86991 0.88688 0.92241 0.08661 0.11982 0.22073 1.17425 0.81415 0.71999 0.66797 0.87759 0.88408 0.91501 0.13283 0.16060 0.19562 1.17439 0.81389 0.75114 0.40777 0.89368 0.90852 0.77714 -0.13201 -0.13931 0.22262 1.17440 0.81401 0.74289 0.59689 0.89817 0.93189 0.75917 0.08121 0.12617 0.25388 1.17437 0.81385 0.75245 0.48089 0.91185 0.89914 0.78534 -0.09115 -0.20866 0.15621 1.17428 0.81442 0.73249 0.69240 0.88951 0.90250 0.88570 0.17703 0.19455 0.18338 1.17438 0.81401 0.75174 0.55249 0.91563 0.91364 0.78134 0.06645 0.14908 0.22683 1.17437 0.81401 0.75018 0.56498 0.91548 0.92114 0.77666 0.04198 0.15821 0.23951 1.17434 0.81412 0.74884 0.54950 0.92586 0.91024 0.79599 0.08770 0.13898 0.24153 1.17434 0.81411 0.74840 0.55008 0.92548 0.91069 0.79691 0.09725 0.13087 0.24428 1.17454 0.81398 0.78095 0.32749 0.67032 0.96069 0.85175 0.01159 -0.07753 0.16531 0.51412 0.29214 0.51109 0.25833 0.51428 0.29652 0.51235 0.25727 0.51158 0.27818 0.51362 0.26923 0.50477 0.26187 0.51777 0.27427 0.50689 0.24064 0.51288 0.26760 0.51521 0.25001 0.51069 0.29859 0.51653 0.24825 0.51812 0.23660 0.51016 0.23743 0.51028 0.23804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.209878 -0.331582 -0.022985 -0.483111 -0.467262 -0.542092 0.322169 -0.378680 0.325701 -0.646259 -0.345591 -0.356521 -0.387090 -0.392425 0.320902 0.193749 0.230581 0.189207 0.230378 0.210242 0.217151 0.233360 0.207954 0.252466 0.219524 0.234777 0.190718 0.235224 0.245282 0.252412 0.251681 0.00000 -1.23148052e+00 2.67589774e-01 -2.92281352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1301 0.6801 -0.7429 3.2882 -98.7375 -79.6422 -92.9952 -2.5378 5.0047 -1.9688 -8.2792 10.8161 -2.5369 -2.5378 5.0047 -1.9688 -83.1952 -2.1718 3.4690 22.4457 13.3577 -18.7773 18.8586 1.3062 1.2490 -10.9427 -6056.0373 -610.3202 -208.4282 -91.3540 80.0166 -31.3004 -10.5663 -34.8783 4.4157 -957.4983 -1035.1601 -142.1285 -11.1014 -14.0850 -8.5972 0 -658.6991237 3.781E-9 1.298E-4 -6.1553535,8.0414965,-1.886143,-1.8867752,3.7208694,-1.4637301 C01 [X(C13H16F1N1)] -1.2314805 0.2675898 -0.2922814 @ -0.000574899 -0.000001255 0.000020755 0.000006581 -0.000037438 -0.000258092 -0.000017988 0.000007529 0.000237964 -0.000116759 -0.000091348 -0.000033908 -0.000108715 0.000046290 -0.000012158 0.000107684 -0.000040999 -0.000019756 -0.000162418 -0.000003597 -0.000056844 0.000182487 0.000051261 -0.000001615 0.000036781 0.000035444 0.000025649 0.000103940 0.000122545 0.000243178 -0.000094230 -0.000008721 0.000009633 0.000000064 0.000021760 -0.000015625 -0.000097324 0.000042478 -0.000006960 -0.000124244 -0.000046143 0.000010434 0.000885427 -0.000023658 -0.000019145 0.000041381 0.000019579 -0.000114984 0.000004204 0.000007384 0.000022369 -0.000003657 0.000068091 -0.000027920 0.000024929 0.000027242 0.000045864 0.000001236 0.000033825 -0.000007164 -0.000012894 -0.000016990 -0.000028255 -0.000006618 -0.000025129 0.000041031 0.000018750 -0.000064656 0.000024497 -0.000019411 -0.000023051 0.000083505 -0.000089501 0.000017914 -0.000023789 -0.000023832 -0.000062149 0.000008806 -0.000004779 -0.000009467 -0.000110672 -0.000016277 -0.000046299 -0.000012167 0.000031427 0.000014770 -0.000015476 0.000013451 -0.000067442 0.000020353 0.000015206 0.000052233 -0.000029507 189.14420319999994 AuxInfo=1/0/N:10,11,12,8,6,13,14,5,4,9,7,15,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3/rA:31FNCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5s7;s7;s2;s9;s9;s11;s12;s1s13s14;s3;s4;s4;s6;s6;s5;s5;s8;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000116167 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16FN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.14420319999994 0 1 AuxInfo=1/0/N:10,11,12,8,6,13,14,5,4,9,7,15,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3/rA:31FNCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5s7;s7;s2;s9;s9;s11;s12;s1s13s14;s3;s4;s4;s6;s6;s5;s5;s8;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15229.inp" -scrdir="/scratch/" chk=000116167-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 000116167 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 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000879 0.000129 0.018277 0.005982 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.414168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.0599632190 182 424 182 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.14420319999994 AuxInfo=1/0/N:10,11,12,8,6,13,14,5,4,9,7,15,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3/rA:31FNCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5s7;s7;s2;s9;s9;s11;s12;s1s13s14;s3;s4;s4;s6;s6;s5;s5;s8;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.075985 0.000000 8.642682 1.481067 0.000000 8.031435 2.471885 1.542437 0.000000 8.069980 2.493401 1.546635 2.515068 0.000000 6.576792 3.844052 2.546750 1.542938 3.006698 0.000000 5.730519 4.346808 2.933032 2.554433 2.558356 1.529384 0.000000 6.565674 3.831267 2.550409 2.845284 1.515034 2.512451 1.368005 0.000000 4.238487 5.838600 4.415777 3.912760 3.931199 2.586774 1.492123 2.503108 0.000000 10.978188 1.476751 2.504515 3.832076 3.084616 5.040486 5.316804 4.548436 6.780212 0.000000 3.704742 6.721510 5.365593 5.027384 4.517005 3.880471 2.551314 3.014963 1.426137 7.555430 0.000000 3.705934 6.657693 5.222838 4.501792 5.065066 2.975650 2.533899 3.756718 1.424885 7.662627 2.437480 0.000000 2.424936 8.106980 6.728001 6.307418 5.916873 5.036962 3.848487 4.408399 2.476164 8.942643 1.408849 2.825850 0.000000 2.424571 8.056379 6.616349 5.895468 6.351966 4.373663 3.839548 4.953058 2.477967 9.037075 2.827481 1.411591 2.462100 0.000000 1.412813 8.663384 7.232141 6.641552 6.676816 5.202873 4.317711 5.180642 2.825676 9.574970 2.416725 2.415785 1.405891 1.403207 0.000000 8.599837 2.163179 1.122688 2.168811 2.169786 2.721817 3.133118 2.888183 4.498060 2.758592 5.545810 5.129266 6.837220 6.503285 7.214801 0.000000 8.219320 2.720303 2.162801 1.107060 2.719449 2.188601 2.907498 3.070999 4.183618 4.142995 5.105664 4.910770 6.391978 6.238383 6.846844 3.079271 0.000000 8.717802 2.684026 2.187161 1.109235 3.486146 2.182052 3.500776 3.914371 4.749928 4.048837 5.968241 5.088889 7.180767 6.463493 7.361254 2.552073 1.783812 0.000000 6.300696 4.643691 3.497317 2.179276 3.937022 1.107364 2.168993 3.327704 2.740656 5.952943 3.997336 2.829268 4.985431 4.101298 4.997166 3.772465 2.463576 2.560829 0.000000 6.681843 4.197972 2.898890 2.180378 3.576240 1.110991 2.169583 3.130380 2.972579 5.251549 4.367571 2.983345 5.399051 4.346943 5.358185 2.629928 3.092454 2.442613 1.772423 0.000000 8.563948 2.866332 2.197491 3.477734 1.108006 3.917076 3.343134 2.149174 4.585011 2.899281 5.038931 5.724722 6.392014 6.953416 7.205213 2.444306 3.782874 4.343485 4.920052 4.290328 0.000000 8.558886 2.589339 2.161923 2.882413 1.111319 3.609340 3.193809 2.167732 4.499634 3.221739 4.909261 5.715667 6.309401 6.964058 7.183318 3.067469 2.649625 3.837230 4.354217 4.374199 1.773090 0.000000 6.309663 4.703067 3.527162 3.937329 2.223773 3.514141 2.132946 1.098736 2.715210 5.216425 2.700419 4.075068 4.018568 5.057618 5.001375 3.795334 4.070946 5.012198 4.236622 4.070839 2.457878 2.682332 0.000000 10.507074 1.029315 2.079330 2.572679 3.381595 4.025885 4.843216 4.571945 6.307915 2.085570 7.319163 6.958770 8.671374 8.369073 9.103108 2.566732 2.871647 2.339735 4.695651 4.272798 3.834959 3.496921 5.530642 0.000000 12.009125 2.116649 3.436076 4.578590 4.084547 5.917524 6.308354 5.570864 7.788713 1.104227 8.570463 8.652222 9.966767 10.040638 10.600781 3.743414 4.769083 4.625404 6.750569 6.144175 3.940445 4.038004 6.243476 2.355374 0.000000 10.850331 2.128147 2.846065 4.262458 2.830037 5.345564 5.313600 4.311229 6.722828 1.104505 7.306118 7.757333 8.693081 9.082074 9.463885 3.202164 4.442372 4.716927 6.284808 5.668171 2.393837 2.817244 4.778555 2.982405 1.777833 0.000000 11.000332 2.185911 2.792850 4.181047 3.470534 5.193198 5.483435 4.786999 6.888872 1.118137 7.732131 7.660447 9.074336 9.015497 9.617551 2.575308 4.735938 4.316236 6.182048 5.173621 3.104711 3.908161 5.433920 2.603461 1.800227 1.792926 0.000000 4.580316 6.483483 5.240985 5.097369 4.140310 4.224849 2.773829 2.743516 2.185183 7.222388 1.094683 3.434635 2.159169 3.921583 3.405004 5.553955 5.039422 6.133994 4.465397 4.855930 4.587025 4.365260 2.152567 7.188851 8.213522 6.833932 7.492697 0.000000 4.579857 6.368365 4.977783 4.141337 5.147852 2.616481 2.748404 4.058549 2.185669 7.418027 3.436099 1.094261 3.919992 2.158981 3.402272 4.778592 4.700938 4.516734 2.419407 2.328342 5.840997 5.865559 4.604104 6.525047 8.364281 7.665943 7.351076 4.350570 0.000000 2.647928 8.865132 7.534002 7.195966 6.570949 6.012614 4.739879 5.096566 3.473496 9.636890 2.190593 3.919421 1.093867 3.444422 2.170743 7.694325 7.195032 8.119814 5.975045 6.432606 6.970868 6.864696 4.524143 9.493101 10.654291 9.285635 9.807624 2.507916 5.013458 0.000000 2.649904 8.781452 7.355214 6.552342 7.247889 5.016098 4.725537 5.909099 3.474728 9.786889 3.921095 2.192956 3.445486 1.093786 2.169221 7.161921 6.955698 6.979108 4.646230 4.827322 7.855433 7.899425 6.084891 9.001323 10.772393 9.915368 9.706244 5.015045 2.506765 4.334234 0.000000 C13H16FN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.14420319999994 AuxInfo=1/0/N:10,11,12,8,6,13,14,5,4,9,7,15,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3/rA:31FNCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5s7;s7;s2;s9;s9;s11;s12;s1s13s14;s3;s4;s4;s6;s6;s5;s5;s8;s2;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2619221 0.2165430 0.2028697 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= 7503 NPrTT= 38038 LenC2= 6706 LenP2D= 22437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.02D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -658.447492828642 -658.513368709704 -0.065875881062 -658.672865259348 -0.159496549644 -658.681373319343 -0.008508059995 -658.698350752268 -0.016977432925 -658.699130999091 -0.000780246823 -658.699154890040 -0.000023890949 -658.699166530326 -0.000011640286 -658.699128164057 0.000038366269 -658.699127984831 0.000000179226 -658.699128329425 -0.000000344594 -658.699128354923 -0.000000025499 -658.699128367116 -0.000000012192 -658.699128367736 -0.000000000621 -658.699128367786 -0.000000000050 -658.699128367804 -0.000000000018 -658.699128368 16 6.552908873682e+02 -3.387468898726e+03 1.147418919771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742832. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 4.22D+02 1.54D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.28D+02 3.20D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 6.38D-01 7.23D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 2.83D-04 2.38D-03. 52 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 3.10D-08 1.43D-05. 4 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 6.53D-12 2.08D-07. 1 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 1.22D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.342 9.642 137.949 -1.302 -6.677 86.313 368.627 36.873 281.098 -7.523 -24.084 145.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1566.800S 2017-08-29T00:38:46.000+02:00 -24.26828 -13.97876 -9.98622 -9.92628 -9.92131 -9.91682 -9.91660 -9.91486 -9.91459 -9.91148 -9.91045 -9.90209 -9.90043 -9.89509 -9.89501 -1.09528 -0.82181 -0.79199 -0.75321 -0.69915 -0.69015 -0.67382 -0.64964 -0.60020 -0.57388 -0.55400 -0.54680 -0.52335 -0.48446 -0.46709 -0.44853 -0.43764 -0.42768 -0.40806 -0.39732 -0.38994 -0.38732 -0.38505 -0.38419 -0.36266 -0.36025 -0.34879 -0.34403 -0.33755 -0.32997 -0.31958 -0.31515 -0.30048 -0.29636 -0.28186 -0.27170 -0.24437 -0.23679 -0.19218 -0.16706 -0.05881 -0.04728 0.00998 0.04967 0.06602 0.08278 0.09837 0.10260 0.10443 0.11315 0.12274 0.12721 0.13097 0.13519 0.14628 0.14770 0.15525 0.16024 0.16534 0.17134 0.18183 0.18468 0.19185 0.20019 0.20270 0.20872 0.21554 0.22078 0.23251 0.25790 0.26068 0.26966 0.27087 0.28490 0.29223 0.29941 0.30513 0.31617 0.31944 0.32472 0.33076 0.33747 0.34718 0.34764 0.36593 0.37142 0.37516 0.38278 0.39100 0.39415 0.40075 0.40302 0.40889 0.41756 0.42751 0.43826 0.44224 0.46636 0.48307 0.49322 0.49633 0.50652 0.52096 0.52516 0.53634 0.54948 0.57883 0.59751 0.61498 0.63228 0.63962 0.64597 0.66168 0.67990 0.74222 0.78077 0.80056 0.81829 0.84963 0.88079 0.89354 0.89641 0.91366 0.92270 0.94147 0.94727 0.96230 0.97641 0.98565 1.00386 1.02860 1.03964 1.05445 1.06205 1.07919 1.08783 1.10583 1.12569 1.15479 1.17495 1.19037 1.19612 1.22155 1.26148 1.28586 1.31538 1.35747 1.40440 1.44664 1.46573 1.55968 1.93101 22.29251 22.46518 22.53114 22.56139 22.56492 22.59160 22.62073 22.64028 22.68085 22.69191 22.70628 22.75165 22.78325 31.52798 52.99375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.209880 -0.331584 -0.022952 -0.483115 -0.467241 -0.542076 0.322142 -0.378723 0.325750 -0.646263 -0.345612 -0.356540 -0.387098 -0.392424 0.320909 0.193737 0.230579 0.189207 0.230374 0.210239 0.217153 0.233358 0.207969 0.252463 0.219524 0.234777 0.190719 0.235234 0.245279 0.252414 0.251681 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 F N C C C C C C C C C C C C C -0.209880 -0.079121 0.170784 -0.063329 -0.016730 -0.101463 0.322142 -0.170754 0.325750 -0.001242 -0.110378 -0.111261 -0.134684 -0.140743 0.320909 0.00000 -1.23251398e+00 2.81991605e-01 -2.73690925e-01 2.25341872e+02 9.64165635e+00 1.37949020e+02 -1.30223144e+00 -6.67660040e+00 8.63131590e+01 -5.7039 -0.0009 -0.0006 -0.0004 0.8290 8.8403 39.2307 47.9953 75.9637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1623 47.9909 75.9585 107.1722 125.6876 178.2755 192.6396 223.8468 237.2955 247.3947 319.0135 352.5844 394.3602 412.1947 431.3316 442.2572 463.7438 470.4161 522.3524 545.1707 600.3645 629.5005 666.9851 714.7481 736.9851 794.7933 808.8131 811.7110 818.8323 849.0561 917.3767 930.4845 940.3033 944.9093 953.9314 978.7657 1001.1995 1006.0411 1066.9756 1083.8302 1101.2976 1106.4984 1112.3337 1130.1215 1156.1787 1159.8630 1176.3026 1207.1536 1226.5869 1235.4080 1257.2983 1296.0266 1297.8162 1305.1959 1319.4529 1342.1328 1348.1848 1369.3457 1379.7782 1410.1811 1436.8610 1451.9616 1458.0270 1462.1290 1468.3892 1471.4515 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