Gaussian 09 GINC-KIMIK2068 CBGUSER 000205914 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 574.8360100000001 0 1 AuxInfo=1/0/N:12,8,11,15,16,17,13,14,10,18,9,3,1,2,7,4,5,6/E:(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIO1OO1NCC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s8;s7;s1s9;s2s9;s13;s14;s3s15s16;s5s6s11;s8;s8;s11;s11;s12;s12;s12;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7165.inp" -scrdir="/scratch/" chk=000205914.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205914 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 28 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 11 11 11 12 12 12 13 14 15 15 16 16 13 14 17 10 18 28 18 9 10 12 10 11 19 20 13 14 18 21 22 23 24 25 15 16 17 26 17 27 2.11 2.1099 2.1047 1.2161 1.3768 0.9948 1.2089 1.4427 1.4109 1.4819 1.5145 1.5276 1.1112 1.1154 1.4067 1.4075 1.4963 1.12 1.1149 1.1042 1.104 1.1046 1.3954 1.395 1.3946 1.0971 1.395 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 10 10 10 10 11 11 19 7 7 13 4 4 7 8 8 8 18 18 21 7 7 7 23 23 24 1 1 9 2 2 9 13 13 17 14 14 17 3 3 15 5 5 6 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 10 12 12 11 19 20 19 20 20 13 14 14 7 8 8 18 21 22 21 22 22 23 24 25 24 25 25 9 15 15 9 16 16 17 26 26 17 27 27 15 16 16 6 11 11 112.7753 119.5513 116.3448 124.0268 110.1144 110.7635 110.1544 110.2532 110.0505 105.413 120.5787 120.6789 118.7415 119.7246 124.2936 115.9809 111.0219 110.6075 111.1659 109.8191 110.798 103.1699 110.5925 110.9943 110.7524 107.2885 109.495 107.6066 122.6479 116.4903 120.8617 122.4457 116.6745 120.8792 119.0348 120.4628 120.502 119.0087 120.4775 120.5138 119.2662 119.2673 121.4665 119.6931 109.7286 130.5776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 10 10 12 12 9 9 12 12 9 9 9 10 10 10 11 11 19 19 20 20 10 10 10 19 19 19 20 20 20 7 7 14 14 7 7 13 13 8 8 21 21 22 22 1 1 9 9 2 2 9 9 13 13 26 26 14 14 27 27 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 11 13 14 13 14 4 8 4 8 23 24 25 23 24 25 4 7 4 7 4 7 18 21 22 18 21 22 18 21 22 1 15 1 15 2 16 2 16 5 6 5 6 5 6 17 26 17 26 17 27 17 27 3 16 3 16 3 15 3 15 -0.75 178.972 96.9338 -83.4102 -86.131 93.525 -2.6219 177.7044 -179.3077 1.0186 124.1517 5.1899 -114.2739 -59.0654 -178.0272 62.509 -2.0846 177.5725 -124.3006 55.3564 119.4726 -60.8704 166.8846 44.7056 -69.2869 -70.5983 167.2227 53.2303 45.2656 -76.9134 169.0942 0.4059 -179.463 -179.2567 0.8744 -1.0146 179.2881 178.6477 -1.0496 167.8074 -12.5105 -69.5563 110.1258 43.7692 -136.5488 179.725 -0.4865 -0.3983 179.3901 -178.9709 1.0793 0.7432 -179.2066 -179.8518 0.0795 0.3597 -179.7089 179.6809 -0.2505 -0.3693 179.6993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 7875 NPrTT= 38866 LenC2= 7127 LenP2D= 23303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 5.63D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00094 0.00399 0.00554 0.00849 0.01048 0.01636 0.01727 0.01962 0.01997 0.02028 0.02083 0.02149 0.02153 0.02157 0.02165 0.02185 0.03485 0.03764 0.04367 0.04621 0.05313 0.05401 0.07117 0.07425 0.09253 0.09504 0.12759 0.13045 0.13321 0.13689 0.14117 0.15605 0.15945 0.16001 0.16045 0.16146 0.16264 0.20461 0.22026 0.22168 0.23432 0.23845 0.24360 0.24720 0.24915 0.24999 0.25018 0.25044 0.25174 0.26324 0.26854 0.27905 0.30721 0.31523 0.31655 0.32045 0.32156 0.32602 0.32963 0.33143 0.33250 0.33449 0.34003 0.34072 0.34784 0.38831 0.41454 0.42225 0.43587 0.45261 0.46076 0.46450 0.48437 0.48564 0.49748 0.82859 0.98817 RFO step: Lambda=-1.03895325D-08. 1 2 0.00048554 0.00000020 0.00000016 0.00000002 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 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 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 4.05743 4.05565 4.05870 2.39277 2.64856 1.88205 2.36687 2.71801 2.65175 2.79918 2.89223 2.90453 2.08940 2.09554 2.68528 2.68604 2.85863 2.09387 2.08512 2.09185 2.08241 2.08265 2.66768 2.66766 2.66704 2.06284 2.66683 2.06278 1.90526 2.05598 2.06247 2.16439 1.93802 1.92952 1.90713 1.93142 1.90397 1.85151 2.12275 2.11403 2.04638 2.11203 2.14319 2.02782 1.95601 1.90560 1.95618 1.89742 1.90779 1.83624 1.94849 1.90087 1.93236 1.89397 1.90738 1.87905 2.09297 2.05954 2.13068 2.08825 2.06365 2.13126 2.06936 2.10403 2.10980 2.06868 2.10408 2.11042 2.08183 2.08137 2.11998 2.12544 1.94065 2.21691 -0.02611 3.09590 1.51933 -1.63076 -1.59542 1.53768 0.03687 -3.12210 -3.13327 -0.00905 1.70735 -0.38368 -2.44654 -1.40560 2.78655 0.72369 -0.21022 2.94909 -2.36099 0.79832 1.89075 -1.23312 2.77180 0.66858 -1.35880 -1.36171 2.81825 0.79087 0.66895 -1.43428 2.82154 -0.00015 -3.13966 -3.13356 0.01012 0.00901 -3.14109 -3.14073 -0.00764 2.85902 -0.30342 -1.31620 1.80455 0.67944 -2.48300 3.13818 -0.00412 -0.00546 3.13543 3.13380 -0.00279 0.00059 -3.13599 3.13858 -0.00209 -0.00230 3.14021 -3.13622 0.00445 0.00034 3.14101 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00004 0.00005 0.00000 0.00001 0.00000 0.00004 0.00000 0.00008 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00008 -0.00004 0.00001 -0.00007 -0.00005 0.00004 0.00001 0.00006 0.00000 -0.00002 0.00002 0.00003 0.00004 -0.00007 -0.00001 0.00003 0.00004 -0.00006 -0.00008 0.00008 0.00002 -0.00003 0.00004 0.00002 -0.00006 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00008 0.00012 -0.00008 -0.00004 -0.00008 -0.00004 0.00009 0.00013 0.00127 0.00126 0.00123 0.00110 0.00108 0.00106 0.00025 0.00022 0.00024 0.00021 0.00024 0.00020 -0.00023 -0.00017 -0.00031 -0.00029 -0.00023 -0.00037 -0.00018 -0.00012 -0.00026 0.00013 0.00003 0.00009 -0.00001 0.00000 -0.00006 0.00003 -0.00003 0.00043 0.00044 0.00043 0.00044 0.00045 0.00046 -0.00006 -0.00008 0.00003 0.00001 -0.00002 -0.00007 0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00005 -0.00031 -0.00031 -0.00007 -0.00007 0.00011 0.00009 -0.00014 -0.00015 -0.00026 -0.00022 -0.00023 -0.00001 0.00003 0.00001 -0.00009 -0.00007 -0.00008 -0.00006 -0.00007 -0.00005 -0.00015 -0.00021 -0.00021 -0.00018 -0.00023 -0.00024 -0.00016 -0.00022 -0.00023 -0.00007 0.00005 -0.00007 0.00005 0.00000 0.00006 0.00000 0.00005 0.00059 0.00060 0.00066 0.00067 0.00064 0.00065 0.00001 0.00008 -0.00011 -0.00004 -0.00004 0.00006 -0.00010 0.00000 0.00004 0.00007 -0.00003 0.00000 0.00006 0.00004 -0.00004 -0.00006 -0.00004 0.00002 0.00002 -0.00006 0.00008 0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00008 -0.00005 -0.00001 -0.00002 0.00000 0.00002 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00007 -0.00004 0.00010 -0.00006 -0.00003 -0.00009 -0.00003 0.00006 0.00003 0.00006 -0.00004 0.00004 0.00000 0.00005 0.00005 -0.00009 0.00000 0.00008 0.00002 -0.00005 -0.00012 0.00007 0.00002 -0.00001 0.00004 -0.00002 -0.00005 0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00007 0.00006 0.00009 -0.00022 -0.00019 -0.00015 -0.00012 0.00003 0.00005 -0.00004 -0.00002 0.00102 0.00104 0.00100 0.00109 0.00111 0.00107 0.00017 0.00014 0.00016 0.00014 0.00017 0.00014 -0.00038 -0.00038 -0.00052 -0.00046 -0.00046 -0.00061 -0.00034 -0.00034 -0.00048 0.00005 0.00008 0.00002 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00102 0.00104 0.00109 0.00111 0.00108 0.00110 -0.00005 0.00000 -0.00008 -0.00003 -0.00007 -0.00001 -0.00006 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00003 4.05739 4.05567 4.05872 2.39271 2.64864 1.88206 2.36685 2.71800 2.65181 2.79915 2.89230 2.90448 2.08939 2.09552 2.68528 2.68606 2.85870 2.09386 2.08513 2.09185 2.08240 2.08267 2.66768 2.66766 2.66704 2.06284 2.66681 2.06278 1.90519 2.05595 2.06257 2.16433 1.93799 1.92943 1.90710 1.93149 1.90400 1.85156 2.12271 2.11407 2.04638 2.11208 2.14324 2.02773 1.95600 1.90569 1.95620 1.89737 1.90767 1.83631 1.94851 1.90086 1.93240 1.89395 1.90734 1.87906 2.09293 2.05958 2.13067 2.08824 2.06367 2.13125 2.06935 2.10402 2.10981 2.06867 2.10407 2.11043 2.08182 2.08137 2.12000 2.12542 1.94060 2.21698 -0.02605 3.09599 1.51911 -1.63094 -1.59557 1.53756 0.03690 -3.12205 -3.13331 -0.00907 1.70836 -0.38265 -2.44555 -1.40451 2.78767 0.72477 -0.21006 2.94923 -2.36083 0.79846 1.89092 -1.23298 2.77143 0.66820 -1.35932 -1.36217 2.81779 0.79027 0.66861 -1.43461 2.82105 -0.00010 -3.13958 -3.13354 0.01017 0.00901 -3.14110 -3.14069 -0.00761 2.86003 -0.30238 -1.31510 1.80566 0.68052 -2.48190 3.13813 -0.00412 -0.00553 3.13540 3.13373 -0.00280 0.00053 -3.13599 3.13862 -0.00205 -0.00231 3.14020 -3.13619 0.00448 0.00032 3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.002031 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.431513e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 11 11 11 12 12 12 13 14 15 15 16 16 13 14 17 10 18 28 18 9 10 12 10 11 19 20 13 14 18 21 22 23 24 25 15 16 17 26 17 27 2.1471 2.1462 2.1478 1.2662 1.4016 0.9959 1.2525 1.4383 1.4032 1.4813 1.5305 1.537 1.1057 1.1089 1.421 1.4214 1.5127 1.108 1.1034 1.107 1.102 1.1021 1.4117 1.4117 1.4113 1.0916 1.4112 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 9 9 10 10 10 10 11 11 19 7 7 13 4 4 7 8 8 8 18 18 21 7 7 7 23 23 24 1 1 9 2 2 9 13 13 17 14 14 17 3 3 15 5 5 6 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 10 12 12 11 19 20 19 20 20 13 14 14 7 8 8 18 21 22 21 22 22 23 24 25 24 25 25 9 15 15 9 16 16 17 26 26 17 27 27 15 16 16 6 11 11 109.1634 117.7991 118.171 124.0104 111.0401 110.5533 109.2707 110.6625 109.0894 106.0837 121.6245 121.125 117.2488 121.0105 122.7958 116.1857 112.0708 109.183 112.0807 108.7139 109.3081 105.2088 111.6404 108.9119 110.7161 108.5165 109.2851 107.6614 119.9181 118.0029 122.0788 119.6477 118.2387 122.1119 118.5654 120.5521 120.8825 118.5266 120.5549 120.9179 119.2802 119.2539 121.4659 121.7785 111.1912 127.0194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 10 10 12 12 9 9 12 12 9 9 9 10 10 10 11 11 19 19 20 20 10 10 10 19 19 19 20 20 20 7 7 14 14 7 7 13 13 8 8 21 21 22 22 1 1 9 9 2 2 9 9 13 13 26 26 14 14 27 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 11 13 14 13 14 4 8 4 8 23 24 25 23 24 25 4 7 4 7 4 7 18 21 22 18 21 22 18 21 22 1 15 1 15 2 16 2 16 5 6 5 6 5 6 17 26 17 26 17 27 17 27 3 16 3 16 3 15 3 -1.4961 177.3822 87.0514 -93.4355 -91.4107 88.1023 2.1125 -178.8832 -179.523 -0.5186 97.8237 -21.9835 -140.1765 -80.5352 159.6577 41.4646 -12.045 168.9702 -135.2748 45.7404 108.3322 -70.6526 158.8127 38.3065 -77.8534 -78.0202 161.4737 45.3137 38.3282 -82.178 161.6621 -0.0085 -179.889 -179.5396 0.5798 0.5161 -179.9711 -179.9503 -0.4375 163.8095 -17.3848 -75.4124 103.3932 38.9289 -142.2654 179.8046 -0.2359 -0.3127 179.6468 179.5532 -0.1596 0.0339 -179.679 179.8274 -0.1197 -0.132 179.921 -179.692 0.255 0.0198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 574.8360100000001 AuxInfo=1/0/N:12,8,11,15,16,17,13,14,10,18,9,3,1,2,7,4,5,6/E:(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIO1OO1NCC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s8;s7;s1s9;s2s9;s13;s14;s3s15s16;s5s6s11;s8;s8;s11;s11;s12;s12;s12;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.187170 0.000000 5.992267 5.995779 0.000000 4.224801 3.898981 6.798871 0.000000 7.944200 7.583905 11.790344 4.995430 0.000000 7.565318 6.655023 11.420823 4.986026 2.237344 0.000000 3.322234 3.319902 6.341318 2.274035 6.107889 5.264869 0.000000 4.871786 4.630013 8.619471 2.418254 3.690584 2.886574 2.481246 0.000000 3.103787 3.101544 4.898633 2.733232 7.308966 6.636008 1.442701 3.821584 0.000000 3.956879 3.728069 7.139041 1.216104 4.843362 4.343145 1.410947 1.514473 2.465777 0.000000 5.839392 5.535471 9.499580 2.759009 2.350583 2.460365 3.790256 1.527571 4.958903 2.493648 0.000000 3.772776 3.902184 7.128627 3.647072 6.549881 5.253820 1.481885 2.906778 2.484926 2.554754 4.422871 0.000000 2.110041 4.407360 4.353726 3.488619 8.097539 7.595620 2.474860 4.718958 1.406676 3.387987 5.777841 3.307954 0.000000 4.409597 2.109933 4.353362 3.334252 7.960456 7.255884 2.476838 4.623950 1.407535 3.285100 5.659028 3.372007 2.421578 0.000000 3.004337 4.907807 3.040547 4.507841 9.330273 8.912365 3.756588 6.032465 2.437141 4.624084 7.013847 4.559966 1.395399 2.799593 0.000000 4.908400 3.006707 3.040831 4.386862 9.209198 8.622236 3.757759 5.957117 2.437712 4.547699 6.914215 4.607740 2.800200 1.394952 2.433501 0.000000 4.328924 4.330636 2.104750 4.867966 9.816467 9.350665 4.236572 6.539880 2.793884 5.079561 7.493880 5.074788 2.404395 2.403976 1.394624 1.394959 0.000000 7.075771 6.492335 10.903297 4.222128 1.376780 1.208852 4.960433 2.492440 6.246213 3.811177 1.496297 5.267817 7.124247 6.903623 8.403539 8.215008 8.870738 0.000000 4.527798 5.412578 8.979113 3.161049 3.998727 3.069394 2.751936 1.111183 4.139334 2.172909 2.177932 2.793518 4.813648 5.160905 6.194280 6.468539 6.889572 2.840378 0.000000 5.608235 4.285993 8.943044 3.133389 3.981598 2.611154 2.783329 1.115431 4.137259 2.168387 2.178535 2.849942 5.228787 4.716175 6.510000 6.103274 6.862146 2.641069 1.771367 0.000000 6.261442 5.139692 9.219943 2.505510 2.704639 3.115620 4.010693 2.189103 4.973348 2.639781 1.119988 4.875692 5.880558 5.436672 6.990264 6.617351 7.296236 2.151666 3.104342 2.647410 0.000000 5.538999 6.242294 9.547701 2.869341 2.523923 3.239340 4.138942 2.192376 5.190720 2.839845 1.114949 4.885115 5.765577 6.039022 6.973385 7.200396 7.595619 2.160268 2.495693 3.109104 1.751143 0.000000 3.599360 4.957991 7.871681 4.012906 6.291909 5.005013 2.136884 2.857553 3.246979 2.875349 4.323404 1.104200 3.770880 4.337445 5.098160 5.533112 5.829892 5.048272 2.324864 2.974406 5.000210 4.648016 0.000000 3.727269 4.080900 6.618848 4.415670 7.651703 6.329573 2.141735 3.996955 2.533414 3.457091 5.501891 1.103987 3.124564 3.300079 4.189555 4.324365 4.675426 6.371642 3.846449 3.921770 5.906145 5.916173 1.778368 0.000000 4.867648 3.630504 7.761776 4.024528 6.376899 4.820381 2.139156 2.921217 3.186529 2.899949 4.404821 1.104559 4.238364 3.727519 5.420237 5.029781 5.730562 5.027873 2.982245 2.441192 4.805153 5.086998 1.803709 1.782284 0.000000 3.042578 6.004549 3.110714 5.312387 10.033676 9.709455 4.641695 6.826231 3.432475 5.462575 7.761818 5.367352 2.168648 3.896679 1.097102 3.426241 2.168367 9.162678 6.877894 7.389032 7.793486 7.597208 5.756759 4.947984 6.306426 0.000000 6.005133 3.047270 3.111291 5.128949 9.832563 9.231551 4.643359 6.707414 3.433190 5.347210 7.601032 5.439468 3.897307 2.168422 3.426292 1.097127 2.168814 8.853198 7.313231 6.743157 7.190903 7.964954 6.431721 5.150242 5.701928 4.329417 0.000000 8.807206 8.304915 12.723027 5.942280 0.994798 2.364467 6.923266 4.459692 8.174969 5.715032 3.247718 7.232469 8.997071 8.807776 10.253140 10.084959 10.731453 1.986342 4.685428 4.592155 3.608380 3.481827 6.933740 8.334798 6.968090 10.966831 10.685693 0.000000 0.1778502 0.0824307 0.0606797 -10.00933 -9.98363 -9.97951 -9.97914 -9.97734 -9.94463 -9.94438 -9.94414 -9.92105 -9.92074 -1.03757 -0.98537 -0.94883 -0.88167 -0.82650 -0.74611 -0.74485 -0.73204 -0.66947 -0.66245 -0.65947 -0.65337 -0.63262 -0.57567 -0.56780 -0.54581 -0.51782 -0.47982 -0.47424 -0.46765 -0.44982 -0.43149 -0.42199 -0.41620 -0.40907 -0.40026 -0.39982 -0.38895 -0.38130 -0.36883 -0.36303 -0.34856 -0.34033 -0.33855 -0.33519 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80496 -18.76929 -18.74302 -14.04498 -10.03941 -10.00933 -9.98363 -9.97951 -9.97914 -9.97734 -9.94463 -9.94438 -9.94414 -9.92105 -9.92074 -1.03757 -0.98537 -0.94883 -0.88167 -0.82650 -0.74611 -0.74485 -0.73204 -0.66947 -0.66245 -0.65947 -0.65337 -0.63262 -0.57567 -0.56780 -0.54581 -0.51782 -0.47982 -0.47424 -0.46765 -0.44982 -0.43149 -0.42199 -0.41620 -0.40907 -0.40026 -0.39982 -0.38895 -0.38130 -0.36883 -0.36303 -0.34856 -0.34033 -0.33855 -0.33519 -0.33097 -0.31387 -0.30156 -0.29806 -0.28035 -0.25568 -0.25425 -0.24954 -0.24788 -0.24046 -0.23105 -0.23027 -0.22079 -0.21724 -0.10250 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.03633 0.96613 1.03343 0.75041 1.05013 0.75975 0.36013 0.82194 0.03168 0.01744 0.02582 1.03665 0.96828 1.00211 0.77142 1.06002 0.71267 0.39315 0.83530 0.02967 0.01947 0.02646 1.03603 0.96297 0.73184 1.07658 1.03026 0.31394 0.83148 0.79529 0.00939 0.03225 0.02354 1.13242 0.85925 0.96923 0.84670 1.30787 1.02642 1.08271 0.41228 0.36302 0.20682 1.13231 0.85943 0.95072 0.87696 1.00644 1.25742 1.20246 0.20851 0.50359 0.41734 1.13245 0.85924 0.97399 0.82981 1.28038 1.02930 1.10290 0.41205 0.34159 0.25148 1.15916 0.83101 0.80860 0.76676 0.93033 1.21397 0.94210 0.07789 0.48068 0.08141 1.17420 0.81418 0.72087 0.66165 0.86021 0.93468 0.90554 0.09325 0.22512 0.09852 1.17433 0.81397 0.75852 0.33981 0.82929 0.91346 0.83995 -0.01890 -0.45532 0.13653 1.17451 0.81401 0.79007 0.23952 0.90202 0.73810 0.85946 0.06332 0.14979 0.05614 1.17419 0.81419 0.72253 0.65770 0.84758 0.94582 0.90801 0.06027 0.24655 0.12178 1.17426 0.81433 0.73265 0.71891 0.96337 0.95931 0.76181 0.21127 0.21645 0.08926 1.17450 0.81379 0.74372 0.72152 0.91121 0.81917 0.81833 0.14467 0.02556 0.27529 1.17450 0.81378 0.74378 0.72232 0.89771 0.82917 0.82111 0.14366 0.01968 0.27228 1.17436 0.81400 0.75778 0.49768 0.90153 0.94000 0.79108 -0.03435 0.10230 0.15843 1.17436 0.81400 0.75781 0.49983 0.89565 0.94444 0.79256 -0.06784 0.12693 0.17009 1.17449 0.81398 0.74792 0.66893 0.80291 0.94229 0.80847 0.07117 0.08994 0.26094 1.17461 0.81392 0.80915 0.21613 0.90141 0.73876 0.81865 0.10425 0.16360 0.08756 0.50652 0.25003 0.50155 0.23677 0.49444 0.21887 0.50001 0.22934 0.51192 0.24273 0.50893 0.24478 0.51142 0.23936 0.50934 0.21419 0.50927 0.21453 0.47201 0.15245 0.1405 0.4980 2.4454 2.4995 -137.7016 -141.6448 -153.2261 -2.3349 2.9957 2.9727 6.4893 2.5460 -9.0352 -2.3349 2.9957 2.9727 -391.9676 13.7299 19.0780 -115.3102 14.2920 -62.3862 -104.9653 4.6848 1.3128 -10.6297 -8933.5787 -2546.6957 -884.4633 -111.5063 397.1218 -59.7753 -59.8484 214.5711 -74.0738 -2156.8809 -1963.3033 -616.6908 49.9936 67.6587 -24.9178 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 0 574.8360100000001 AuxInfo=1/0/N:12,8,11,15,16,17,13,14,10,18,9,3,1,2,7,4,5,6/E:(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIO1OO1NCC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s8;s7;s1s9;s2s9;s13;s14;s3s15s16;s5s6s11;s8;s8;s11;s11;s12;s12;s12;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.187444 0.000000 6.122058 6.125377 0.000000 3.981068 4.092656 6.832156 0.000000 7.522783 7.976782 11.899508 5.082224 0.000000 7.430563 6.643150 11.436096 4.906245 2.319928 0.000000 3.307824 3.288209 6.427476 2.324468 6.176744 5.271826 0.000000 4.654992 4.743739 8.693853 2.458666 3.749064 2.898382 2.491384 0.000000 3.110096 3.105531 4.989181 2.733130 7.357357 6.608959 1.438308 3.815566 0.000000 3.746095 3.830425 7.188869 1.266200 4.929919 4.317282 1.403247 1.530502 2.433186 0.000000 5.402167 5.852481 9.560350 2.804806 2.405306 2.477614 3.806313 1.537013 4.952454 2.528629 0.000000 3.867627 3.789037 7.246578 3.697089 6.597918 5.331075 1.481260 2.910829 2.504896 2.547255 4.422094 0.000000 2.147100 4.427985 4.419439 3.382152 8.002855 7.555283 2.496255 4.664973 1.420989 3.302071 5.636797 3.399554 0.000000 4.431653 2.146157 4.418798 3.441609 8.179858 7.267513 2.490504 4.705491 1.421392 3.346186 5.816849 3.366120 2.426746 0.000000 3.073938 4.968283 3.093515 4.428183 9.265566 8.879064 3.796780 6.008743 2.478454 4.574756 6.910742 4.660721 1.411678 2.822337 0.000000 4.970007 3.076641 3.093036 4.476237 9.422407 8.632720 3.793264 6.041493 2.479191 4.608224 7.061754 4.635453 2.823229 1.411664 2.462266 0.000000 4.405285 4.406505 2.147774 4.870853 9.893846 9.338526 4.279720 6.574558 2.841422 5.088562 7.519362 5.146803 2.426941 2.426345 1.411337 1.411227 0.000000 6.774343 6.724919 10.972315 4.226379 1.401559 1.252493 5.004170 2.529434 6.261907 3.845590 1.512721 5.331639 7.049861 7.037395 8.351608 8.342033 8.909268 0.000000 4.373659 5.364971 9.014365 3.248693 4.078990 3.216446 2.697917 1.105665 4.080549 2.180169 2.187287 2.664450 4.759246 5.146042 6.163002 6.471077 6.881040 2.943011 0.000000 5.534679 4.371956 9.070116 3.098037 3.995746 2.507911 2.852505 1.108910 4.190626 2.166187 2.169543 2.999057 5.265927 4.823201 6.568856 6.214928 6.951278 2.617242 1.769612 0.000000 5.685681 5.599361 9.223845 2.405505 2.785354 3.076397 3.997872 2.170101 4.927496 2.606705 1.108029 4.890571 5.640711 5.613930 6.789746 6.768835 7.269406 2.142804 3.077068 2.649420 0.000000 5.028557 6.612085 9.673382 3.099478 2.521755 3.264544 4.174176 2.203393 5.223196 2.954265 1.103399 4.819057 5.641176 6.255353 6.899650 7.418729 7.679036 2.146999 2.472384 3.087788 1.756896 0.000000 3.443646 4.873345 7.685232 4.174148 6.641832 5.552592 2.151480 3.179568 3.101422 3.028274 4.583103 1.106960 3.594986 4.194680 4.894977 5.356610 5.626339 5.475106 2.564299 3.494149 5.220082 4.761226 0.000000 4.263763 3.542391 6.781619 4.420711 7.660769 6.292249 2.113422 3.952697 2.565270 3.405226 5.466977 1.101963 3.440127 3.101794 4.481369 4.222210 4.785128 6.368453 3.762616 3.919276 5.849522 5.889743 1.792892 0.000000 4.843436 3.826008 8.135685 3.991091 6.149195 4.582255 2.136275 2.644917 3.343820 2.770010 4.167474 1.102089 4.401500 3.991260 5.660665 5.342710 6.032523 4.805512 2.451719 2.361260 4.698480 4.748653 1.801609 1.779280 0.000000 3.124413 6.059875 3.163859 5.183163 9.869185 9.650593 4.674359 6.763847 3.464413 5.379976 7.575015 5.477019 2.179697 3.913941 1.091607 3.452064 2.182892 9.044498 6.831698 7.422065 7.482140 7.424127 5.538492 5.328339 6.521408 0.000000 6.061566 3.129916 3.163723 5.254500 10.127301 9.245784 4.668890 6.814448 3.465052 5.429418 7.816450 5.438947 3.914802 2.179691 3.452293 1.091578 2.183143 9.027783 7.317741 6.860902 7.447268 8.261300 6.248850 4.940072 6.028093 4.356136 0.000000 8.433796 8.587410 12.794754 5.973458 0.995939 2.391458 6.953738 4.478794 8.185411 5.755049 3.271439 7.255575 8.896651 8.960350 10.177493 10.235268 10.771268 1.967914 4.756283 4.542241 3.648727 3.480575 7.307996 8.301276 6.694399 10.807920 10.902843 0.000000 0.1756253 0.0810207 0.0599296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7875 NPrTT= 38866 LenC2= 7119 LenP2D= 23235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 6.20D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -738.648188332339 -738.131939689006 0.516248643334 -738.701495263314 -0.569555574308 -738.903549287764 -0.202054024450 -738.939400508418 -0.035851220654 -738.968029303661 -0.028628795243 -738.971045285822 -0.003015982161 -738.971476652486 -0.000431366663 -738.971520312830 -0.000043660344 -738.971523499438 -0.000003186608 -738.971524011933 -0.000000512496 -738.971524077370 -0.000000065437 -738.971524116319 -0.000000038948 -738.971524121615 -0.000000005296 -738.971524122310 -0.000000000696 -738.971524122294 0.000000000016 -738.971524122287 0.000000000007 -738.971524122 17 7.123635919626e+02 -4.028982503809e+03 1.418626651605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768970. IVT= 144669 IEndB= 144669 NGot= 402653184 MDV= 188128945 LenX= 188128945 LenY= 188087295 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.52826794e-02 1.95935662e-01 9.62077957e-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 53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007812975 0.007716558 0.002455457 -0.007920556 -0.007114594 0.001838442 0.013114234 -0.000668449 -0.004221506 0.011886857 -0.002642854 -0.070912056 -0.013232092 0.009042404 -0.026853770 -0.009130220 -0.025983599 0.064653491 0.005164847 -0.000442177 0.011987850 -0.003748163 -0.002672264 0.008265881 -0.023374354 0.001007877 0.002216377 0.001497859 0.003740284 0.062664577 0.011372854 0.001847927 -0.008887219 -0.004686761 0.000409055 0.000770622 0.001355867 0.000288757 -0.000733674 0.000481695 -0.000446873 -0.000800664 0.011381024 0.014468081 -0.001835123 0.009465955 -0.015288404 -0.003922910 0.004441974 -0.000225111 -0.001930575 0.006056360 0.019055094 -0.046100413 0.001224206 -0.002069894 -0.001319419 0.000821891 0.003693427 -0.002678904 -0.002951571 0.003389742 0.006995134 -0.003099829 -0.005536379 0.004382501 -0.000986408 -0.000292978 0.001382329 0.000069221 -0.000100533 -0.003933109 -0.001219819 -0.000157335 0.001562283 -0.001618125 -0.002882318 0.000578695 -0.001424642 0.003186593 0.001005392 0.002870671 -0.001322037 0.003370309 0.070912056 0.015420973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.984157995832 -738.984169879809 -0.000011883976 -738.984169805624 0.000000074185 -738.984169939859 -0.000000134236 -738.984169952541 -0.000000012682 -738.984169957534 -0.000000004993 -738.984169957718 -0.000000000184 -738.984169957732 -0.000000000014 -738.984169957753 -0.000000000021 -738.984169958 9 7.116836951384e+02 -4.010764032219e+03 1.409924230844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768970. IVT= 144669 IEndB= 144669 NGot= 402653184 MDV= 188128945 LenX= 188128945 LenY= 188087295 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814871 -18.772296 -18.743113 -14.054756 -10.043697 -10.012763 -9.989187 -9.986036 -9.985690 -9.985135 -9.949937 -9.949920 -9.948869 -9.922205 -9.921138 -1.021264 -0.961092 -0.940735 -0.882470 -0.821925 -0.742874 -0.738547 -0.728358 -0.668940 -0.661846 -0.659674 -0.652918 -0.632829 -0.576573 -0.566812 -0.544829 -0.520114 -0.476093 -0.472294 -0.468908 -0.448061 -0.434193 -0.423320 -0.413338 -0.409201 -0.400675 -0.398934 -0.386462 -0.376194 -0.372343 -0.359401 -0.349949 -0.339997 -0.337615 -0.333614 -0.327604 -0.312713 -0.297577 -0.296342 -0.280904 -0.256046 -0.254948 -0.250252 -0.248211 -0.240101 -0.232981 -0.231603 -0.224905 -0.213563 -0.111502 -0.080775 -0.079194 -0.071329 -0.069819 -0.055693 -0.035556 0.016337 0.019499 0.021404 0.035165 0.038108 0.042131 0.043506 0.047628 0.047897 0.053018 0.056454 0.075478 0.095821 0.104968 0.109720 0.126405 0.132698 0.140433 0.146575 0.150467 0.161780 0.170108 0.172420 0.178883 0.188405 0.191431 0.206718 0.210788 0.216862 0.229951 0.234400 0.248082 0.252794 0.273504 0.282326 0.290809 0.300259 0.311601 0.316535 0.319607 0.326712 0.333894 0.338338 0.354727 0.363930 0.365027 0.370761 0.373543 0.389678 0.397612 0.401974 0.406637 0.413927 0.425952 0.430992 0.435924 0.450669 0.453737 0.473221 0.485261 0.498173 0.501904 0.511952 0.517509 0.539892 0.557292 0.589465 0.600729 0.612816 0.623576 0.626218 0.638327 0.658911 0.691202 0.730559 0.746044 0.761720 0.769808 0.773042 0.790169 0.802142 0.804586 0.821781 0.844446 0.852589 0.864558 0.880080 0.895692 0.922863 0.936084 0.947957 0.968366 0.973354 0.993093 0.998907 1.023227 1.034899 1.042002 1.069697 1.106185 1.138965 1.158071 1.161627 1.208297 1.213297 1.240881 1.256462 1.317304 1.360306 1.426259 1.527413 1.560956 1.683465 1.724298 12.378793 13.542166 13.837211 22.259175 22.376559 22.449249 22.493040 22.542185 22.546999 22.595718 22.619282 22.647015 22.659778 22.753561 31.547085 41.446274 41.521109 41.565293 29.116112 29.117315 29.117155 22.045526 15.958052 15.957813 15.956013 15.956174 15.956344 15.957601 15.953727 15.954727 15.957441 15.955685 15.955354 2.510224 2.386710 2.854924 2.066453 1.542712 1.472627 1.355533 1.440570 1.158473 1.555081 0.555279 0.922955 1.412467 1.598135 1.347552 1.639844 1.537946 1.320903 1.272734 1.419705 1.176046 1.336879 2.007461 1.285985 1.766578 1.158319 1.102573 1.331284 1.189678 1.197954 1.779610 1.718304 1.780160 1.249675 1.298405 1.712338 1.332348 0.930396 0.917082 2.402811 0.569101 0.634030 0.669926 0.580606 2.410918 0.921079 0.846003 1.872770 2.377664 1.228365 1.517550 1.408128 1.295170 1.278644 2.262242 2.114116 0.483707 0.386081 0.300977 1.506465 0.456328 0.377760 0.339987 0.324312 0.304781 0.286538 1.334889 1.670273 1.209133 1.135851 1.220571 1.386670 1.575796 2.235581 1.247763 1.399391 1.323319 1.329357 1.203000 1.438840 1.323275 1.203471 1.561588 1.353249 1.751281 1.281186 1.694331 1.343171 1.418484 1.807998 1.369091 1.710463 1.491860 1.922230 1.468723 1.400397 1.411670 1.571949 1.556519 1.724587 2.207551 1.831230 1.737866 2.395489 2.056716 1.976280 1.681992 2.156917 2.211264 1.885428 2.633153 1.636584 1.494898 2.075313 1.932765 2.883290 2.370266 1.944674 1.987438 2.682443 3.084843 2.569020 2.036597 2.420688 3.167606 2.010641 2.147602 2.275501 2.430691 2.209078 2.371270 1.451917 2.078085 1.978645 2.028591 1.868756 1.964993 2.217413 2.526495 2.465809 2.524568 2.661583 2.674383 2.745184 2.875853 2.863894 2.898115 2.664241 2.663679 2.616901 2.891749 2.601951 2.605725 2.490326 2.586122 2.590830 1.855126 2.602806 2.764493 2.646109 2.614236 2.295588 2.266704 2.596507 2.878557 2.915756 4.232941 4.757587 5.162984 5.139184 2.769120 2.923307 2.986138 57.390472 57.403963 57.403198 57.360165 57.381830 57.367026 57.401346 57.384378 57.369051 57.377423 57.382724 80.071148 105.855037 105.842828 105.843466 7.116836951384D+02 PT4887.900S 2017-11-15T11:45:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 I I I O O O N C C C C C C C C C C C H H H H H H H H H H 0.146814 0.144784 0.156423 -0.206716 -0.415186 -0.213182 -0.291911 -0.488212 0.668346 0.213041 -0.498635 -0.641622 -0.447763 -0.437981 -0.102813 -0.107821 -0.381032 0.171953 0.243444 0.261678 0.286690 0.270643 0.245354 0.246284 0.249215 0.276475 0.276197 0.375532 0.00000 -10.01276 -9.98919 -9.98604 -9.98569 -9.98514 -9.94994 -9.94992 -9.94887 -9.92221 -9.92114 -1.02126 -0.96109 -0.94073 -0.88247 -0.82192 -0.74287 -0.73855 -0.72836 -0.66894 -0.66185 -0.65967 -0.65292 -0.63283 -0.57657 -0.56681 -0.54483 -0.52011 -0.47609 -0.47229 -0.46891 -0.44806 -0.43419 -0.42332 -0.41334 -0.40920 -0.40067 -0.39893 -0.38646 -0.37619 -0.37234 -0.35940 -0.34995 -0.34000 -0.33761 -0.33361 -0.32760 -0.31271 -0.29758 -0.29634 -0.28090 -0.25605 -0.25495 -0.25025 -0.24821 -0.24010 -0.23298 -0.23160 -0.22491 -0.21356 -0.11150 -0.08078 -0.07919 -0.07133 -0.06982 -0.05569 -0.03556 0.01634 0.01950 0.02140 0.03517 0.03811 0.04213 0.04351 0.04763 0.04790 0.05302 0.05645 0.07548 0.09582 0.10497 0.10972 0.12640 0.13270 0.14043 0.14657 0.15047 0.16178 0.17011 0.17242 0.17888 0.18841 0.19143 0.20672 0.21079 0.21686 0.22995 0.23440 0.24808 0.25279 0.27350 0.28233 0.29081 0.30026 0.31160 0.31654 0.31961 0.32671 0.33389 0.33834 0.35473 0.36393 0.36503 0.37076 0.37354 0.38968 0.39761 0.40197 0.40664 0.41393 0.42595 0.43099 0.43592 0.45067 0.45374 0.47322 0.48526 0.49817 0.50190 0.51195 0.51751 0.53989 0.55729 0.58947 0.60073 0.61282 0.62358 0.62622 0.63833 0.65891 0.69120 0.73056 0.74604 0.76172 0.76981 0.77304 0.79017 0.80214 0.80459 0.82178 0.84445 0.85259 0.86456 0.88008 0.89569 0.92286 0.93608 0.94796 0.96837 0.97335 0.99309 0.99891 1.02323 1.03490 1.04200 1.06970 1.10619 1.13897 1.15807 1.16163 1.20830 1.21330 1.24088 1.25646 1.31730 1.36031 1.42626 1.52741 1.56096 1.68347 1.72430 12.37879 13.54217 13.83721 22.25917 22.37656 22.44925 22.49304 22.54218 22.54700 22.59572 22.61928 22.64702 22.65978 22.75356 31.54708 41.44627 41.52111 41.56529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81487 -18.77230 -18.74311 -14.05476 -10.04370 -10.01276 -9.98919 -9.98604 -9.98569 -9.98514 -9.94994 -9.94992 -9.94887 -9.92221 -9.92114 -1.02126 -0.96109 -0.94073 -0.88247 -0.82192 -0.74287 -0.73855 -0.72836 -0.66894 -0.66185 -0.65967 -0.65292 -0.63283 -0.57657 -0.56681 -0.54483 -0.52011 -0.47609 -0.47229 -0.46891 -0.44806 -0.43419 -0.42332 -0.41334 -0.40920 -0.40067 -0.39893 -0.38646 -0.37619 -0.37234 -0.35940 -0.34995 -0.34000 -0.33761 -0.33361 -0.32760 -0.31271 -0.29758 -0.29634 -0.28090 -0.25605 -0.25495 -0.25025 -0.24821 -0.24010 -0.23298 -0.23160 -0.22491 -0.21356 -0.11150 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.03733 0.96497 0.99819 0.76845 1.05988 0.71986 0.40296 0.84134 0.02992 0.01851 0.02726 1.03741 0.96392 1.00640 0.77236 1.04672 0.72694 0.40553 0.82196 0.02979 0.01926 0.02579 1.03703 0.96095 0.72654 1.07618 1.02563 0.33107 0.83676 0.79345 0.00914 0.03230 0.02353 1.13252 0.85917 0.97263 0.86984 1.30443 1.02702 1.04516 0.43121 0.37641 0.22496 1.13238 0.85936 0.95568 0.88978 1.00499 1.23137 1.20547 0.21613 0.47387 0.44287 1.13254 0.85917 0.97712 0.85288 1.28578 1.03180 1.05719 0.43619 0.31221 0.29968 1.15916 0.83103 0.80939 0.76104 0.93383 1.20830 0.94669 0.07486 0.46804 0.07809 1.17421 0.81419 0.72104 0.66900 0.85258 0.93989 0.90220 0.09156 0.21449 0.13261 1.17435 0.81399 0.75790 0.34051 0.82734 0.90643 0.83865 -0.01979 -0.45171 0.13683 1.17459 0.81405 0.78915 0.26852 0.89304 0.72452 0.84598 0.05977 0.16243 0.04007 1.17420 0.81419 0.72477 0.65408 0.84163 0.94394 0.91528 0.05374 0.22544 0.14057 1.17426 0.81435 0.73287 0.72553 0.96693 0.96167 0.75672 0.21050 0.22343 0.08627 1.17457 0.81379 0.74585 0.72680 0.89081 0.80778 0.81571 0.14385 0.03582 0.26870 1.17457 0.81380 0.74514 0.72872 0.89505 0.80884 0.81046 0.14099 0.04058 0.27317 1.17438 0.81404 0.75857 0.51319 0.88795 0.93954 0.79145 -0.03839 0.10727 0.17792 1.17438 0.81404 0.75854 0.51291 0.89007 0.94016 0.78851 -0.02721 0.11072 0.16432 1.17456 0.81399 0.74901 0.67597 0.78533 0.93183 0.79977 0.09498 0.07612 0.25746 1.17472 0.81396 0.81053 0.24582 0.88391 0.75765 0.76946 0.10474 0.14503 0.10811 0.51101 0.24097 0.50214 0.22165 0.49690 0.20613 0.50598 0.23193 0.50997 0.23892 0.51009 0.23902 0.51228 0.22772 0.51047 0.21274 0.51046 0.21227 0.47305 0.14972 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 I I I O O O N C C C C C C C C C C C H H H H H H H H H H 0.131329 0.143915 0.147421 -0.243342 -0.411875 -0.244557 -0.270418 -0.511756 0.675502 0.227891 -0.487834 -0.652531 -0.423680 -0.431321 -0.125912 -0.126458 -0.359045 0.186082 0.248019 0.276211 0.296973 0.262094 0.251105 0.250891 0.259995 0.276793 0.277273 0.377234 0.00000 9.52632309e-02 3.78218585e-01 1.12265466e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2421 0.9613 2.8535 3.0208 -137.0098 -144.1411 -151.7590 -4.4766 1.3823 1.9593 7.2935 0.1622 -7.4557 -4.4766 1.3823 1.9593 -384.6116 18.1792 25.9876 -105.1802 22.3374 -57.3631 -112.6082 3.7061 3.8067 -16.6636 -8971.9218 -2593.3714 -909.9978 -94.0055 366.1438 -25.3475 79.7587 234.2041 99.9618 -2229.5990 -1932.9522 -628.5863 116.1794 70.9275 9.3783 0 -738.98417 5.267E-9 1.668E-5 5.4225339,0.1206109,-5.5431448,-3.3282545,1.0277388,1.4566865 C01 [X(C11H10I3N1O3)] 0.0952632 0.3782186 1.1226547 @ -0.000007929 -0.000002130 -0.000023725 0.000006531 0.000005543 0.000024998 -0.000001086 0.000001565 0.000004577 -0.000008469 -0.000008187 0.000044822 -0.000010934 -0.000011393 -0.000032712 -0.000004092 0.000012824 -0.000012326 0.000003159 0.000006588 0.000029692 -0.000034801 -0.000005884 0.000006270 -0.000013843 0.000015222 -0.000004015 0.000016501 -0.000009049 -0.000062543 0.000037049 -0.000014461 -0.000012433 -0.000001940 0.000018447 -0.000019726 0.000010540 0.000001367 -0.000007427 0.000016212 0.000002795 0.000004628 -0.000002220 -0.000001373 -0.000011408 0.000008450 0.000008735 0.000013084 -0.000017056 0.000001735 0.000008409 0.000015633 -0.000044411 0.000045781 0.000006597 0.000006773 -0.000009046 0.000003792 0.000002656 0.000004882 -0.000004292 -0.000016220 -0.000001823 -0.000010882 -0.000010192 -0.000002481 -0.000002762 0.000018195 -0.000007045 0.000001452 0.000023119 0.000007277 -0.000000634 0.000016656 0.000004223 -0.000004714 0.000003602 -0.000012220 0.000002599 0.000003965 0.000017355 -0.000002862 -0.000026487 0.000002932 574.8360100000001 AuxInfo=1/0/N:12,8,11,15,16,17,13,14,10,18,9,3,1,2,7,4,5,6/E:(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIO1OO1NCC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s8;s7;s1s9;s2s9;s13;s14;s3s15s16;s5s6s11;s8;s8;s11;s11;s12;s12;s12;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000205914 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10I3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 574.8360100000001 0 1 AuxInfo=1/0/N:12,8,11,15,16,17,13,14,10,18,9,3,1,2,7,4,5,6/E:(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIO1OO1NCC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s8;s7;s1s9;s2s9;s13;s14;s3s15s16;s5s6s11;s8;s8;s11;s11;s12;s12;s12;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8076.inp" -scrdir="/scratch/" chk=000205914-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 000205914 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 28 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000234 0.000067 0.177545 0.032666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.103405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.1719306788 203 457 203 64 64 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 28 28 28 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 0 574.8360100000001 AuxInfo=1/0/N:12,8,11,15,16,17,13,14,10,18,9,3,1,2,7,4,5,6/E:(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIO1OO1NCC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s8;s7;s1s9;s2s9;s13;s14;s3s15s16;s5s6s11;s8;s8;s11;s11;s12;s12;s12;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.187444 0.000000 6.122058 6.125376 0.000000 3.981068 4.092656 6.832156 0.000000 7.522783 7.976782 11.899508 5.082224 0.000000 7.430564 6.643150 11.436097 4.906245 2.319928 0.000000 3.307825 3.288208 6.427476 2.324468 6.176744 5.271825 0.000000 4.654993 4.743738 8.693853 2.458665 3.749064 2.898383 2.491384 0.000000 3.110095 3.105532 4.989181 2.733130 7.357357 6.608959 1.438308 3.815565 0.000000 3.746094 3.830425 7.188868 1.266200 4.929919 4.317282 1.403246 1.530502 2.433185 0.000000 5.402167 5.852481 9.560350 2.804806 2.405305 2.477614 3.806313 1.537013 4.952454 2.528630 0.000000 3.867627 3.789037 7.246578 3.697089 6.597917 5.331075 1.481259 2.910829 2.504896 2.547254 4.422094 0.000000 2.147099 4.427985 4.419439 3.382152 8.002855 7.555283 2.496256 4.664973 1.420989 3.302071 5.636797 3.399555 0.000000 4.431653 2.146157 4.418798 3.441609 8.179857 7.267513 2.490504 4.705490 1.421392 3.346185 5.816849 3.366119 2.426747 0.000000 3.073937 4.968283 3.093516 4.428183 9.265566 8.879064 3.796780 6.008742 2.478454 4.574755 6.910742 4.660721 1.411677 2.822337 0.000000 4.970008 3.076640 3.093036 4.476238 9.422408 8.632720 3.793265 6.041493 2.479192 4.608224 7.061755 4.635453 2.823230 1.411664 2.462267 0.000000 4.405286 4.406505 2.147774 4.870853 9.893846 9.338527 4.279720 6.574558 2.841423 5.088562 7.519363 5.146803 2.426941 2.426346 1.411337 1.411228 0.000000 6.774343 6.724919 10.972315 4.226379 1.401558 1.252492 5.004170 2.529435 6.261907 3.845591 1.512721 5.331639 7.049861 7.037395 8.351608 8.342034 8.909269 0.000000 4.373660 5.364971 9.014365 3.248693 4.078991 3.216447 2.697917 1.105666 4.080548 2.180169 2.187287 2.664450 4.759246 5.146042 6.163002 6.471077 6.881040 2.943012 0.000000 5.534680 4.371956 9.070116 3.098037 3.995746 2.507911 2.852505 1.108909 4.190626 2.166188 2.169543 2.999057 5.265927 4.823201 6.568856 6.214928 6.951278 2.617242 1.769612 0.000000 5.685681 5.599361 9.223844 2.405505 2.785355 3.076398 3.997872 2.170101 4.927495 2.606705 1.108030 4.890571 5.640711 5.613930 6.789746 6.768836 7.269406 2.142805 3.077068 2.649420 0.000000 5.028557 6.612084 9.673381 3.099478 2.521756 3.264544 4.174175 2.203393 5.223195 2.954265 1.103399 4.819056 5.641176 6.255352 6.899649 7.418729 7.679036 2.147000 2.472384 3.087787 1.756896 0.000000 3.443647 4.873345 7.685232 4.174148 6.641832 5.552592 2.151480 3.179568 3.101422 3.028274 4.583103 1.106961 3.594986 4.194680 4.894977 5.356611 5.626339 5.475107 2.564299 3.494149 5.220082 4.761225 0.000000 4.263762 3.542391 6.781619 4.420710 7.660769 6.292250 2.113421 3.952697 2.565269 3.405225 5.466977 1.101963 3.440127 3.101793 4.481367 4.222210 4.785128 6.368454 3.762616 3.919276 5.849522 5.889742 1.792893 0.000000 4.843437 3.826008 8.135686 3.991092 6.149195 4.582255 2.136275 2.644917 3.343820 2.770011 4.167474 1.102090 4.401501 3.991260 5.660665 5.342711 6.032524 4.805513 2.451718 2.361260 4.698481 4.748653 1.801610 1.779281 0.000000 3.124412 6.059875 3.163860 5.183163 9.869184 9.650593 4.674360 6.763846 3.464413 5.379975 7.575015 5.477018 2.179697 3.913941 1.091606 3.452065 2.182892 9.044498 6.831698 7.422065 7.482139 7.424126 5.538492 5.328338 6.521409 0.000000 6.061566 3.129916 3.163724 5.254500 10.127300 9.245783 4.668890 6.814448 3.465052 5.429418 7.816450 5.438947 3.914802 2.179691 3.452294 1.091577 2.183144 9.027783 7.317741 6.860902 7.447267 8.261300 6.248850 4.940072 6.028093 4.356137 0.000000 8.433796 8.587409 12.794753 5.973457 0.995938 2.391457 6.953737 4.478794 8.185410 5.755049 3.271439 7.255575 8.896651 8.960349 10.177493 10.235268 10.771268 1.967913 4.756283 4.542240 3.648727 3.480575 7.307996 8.301275 6.694398 10.807919 10.902842 0.000000 C11H10I3NO3 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 0 574.8360100000001 AuxInfo=1/0/N:12,8,11,15,16,17,13,14,10,18,9,3,1,2,7,4,5,6/E:(4,5)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,18.1/rA:28IIIO1OO1NCC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s8;s7;s1s9;s2s9;s13;s14;s3s15s16;s5s6s11;s8;s8;s11;s11;s12;s12;s12;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1756253 0.0810207 0.0599296 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= 7875 NPrTT= 38866 LenC2= 7119 LenP2D= 23235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 6.20D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -738.661113639382 -738.066512902551 0.594600736831 -738.596604772602 -0.530091870051 -738.850807488158 -0.254202715556 -738.961207947019 -0.110400458860 -738.974842314494 -0.013634367475 -738.983209191758 -0.008366877265 -738.984083668254 -0.000874476496 -738.984186726534 -0.000103058280 -738.984208818423 -0.000022091888 -738.984210282075 -0.000001463653 -738.984210795512 -0.000000513437 -738.984210941969 -0.000000146457 -738.984210949717 -0.000000007749 -738.984210950411 -0.000000000693 -738.984210950496 -0.000000000085 -738.984210950505 -0.000000000009 -738.984210950521 -0.000000000016 -738.984210951 18 7.116836419544e+02 -4.010764391304e+03 1.409924607721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769298. IVT= 144997 IEndB= 144997 NGot= 402653184 MDV= 188128617 LenX= 188128617 LenY= 188086967 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652697 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218632933. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 4.38D+02 9.50D+00. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 1.03D+02 2.67D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 7.32D-01 1.69D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 7.25D-04 5.37D-03. 75 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.73D-07 5.16D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 1.94D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 3.28D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.497 -0.970 227.364 21.780 -4.059 113.999 438.050 -4.537 425.894 57.225 -18.435 215.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1942.200S 2017-11-15T11:53:24.000+01:00 -18.81487 -18.77229 -18.74310 -14.05475 -10.04369 -10.01275 -9.98919 -9.98606 -9.98568 -9.98513 -9.94994 -9.94992 -9.94886 -9.92220 -9.92114 -1.02126 -0.96108 -0.94073 -0.88246 -0.82192 -0.74287 -0.73855 -0.72836 -0.66894 -0.66184 -0.65967 -0.65292 -0.63283 -0.57657 -0.56681 -0.54483 -0.52011 -0.47609 -0.47229 -0.46891 -0.44806 -0.43419 -0.42332 -0.41333 -0.40920 -0.40067 -0.39893 -0.38646 -0.37619 -0.37234 -0.35940 -0.34995 -0.33999 -0.33761 -0.33361 -0.32760 -0.31271 -0.29758 -0.29634 -0.28090 -0.25606 -0.25494 -0.25025 -0.24821 -0.24010 -0.23298 -0.23160 -0.22490 -0.21356 -0.11150 -0.08078 -0.07919 -0.07133 -0.06982 -0.05569 -0.03555 0.01639 0.01955 0.02143 0.03517 0.03817 0.04217 0.04350 0.04766 0.04794 0.05304 0.05647 0.07548 0.09583 0.10498 0.10973 0.12640 0.13271 0.14044 0.14658 0.15048 0.16176 0.17010 0.17242 0.17889 0.18840 0.19144 0.20672 0.21075 0.21685 0.22993 0.23440 0.24807 0.25280 0.27351 0.28226 0.29083 0.30027 0.31159 0.31648 0.31961 0.32670 0.33388 0.33834 0.35472 0.36394 0.36503 0.37079 0.37354 0.38968 0.39761 0.40199 0.40662 0.41392 0.42594 0.43100 0.43597 0.45070 0.45374 0.47322 0.48526 0.49818 0.50187 0.51195 0.51752 0.53989 0.55729 0.58947 0.60073 0.61282 0.62357 0.62624 0.63832 0.65891 0.69121 0.73057 0.74605 0.76170 0.76982 0.77303 0.79018 0.80213 0.80459 0.82178 0.84445 0.85259 0.86457 0.88009 0.89569 0.92286 0.93609 0.94797 0.96836 0.97336 0.99309 0.99890 1.02322 1.03490 1.04198 1.06968 1.10618 1.13895 1.15807 1.16164 1.20831 1.21331 1.24088 1.25645 1.31732 1.36030 1.42625 1.52742 1.56096 1.68346 1.72432 12.37880 13.54217 13.83722 22.25917 22.37656 22.44926 22.49304 22.54219 22.54700 22.59572 22.61928 22.64701 22.65978 22.75356 31.54709 41.44628 41.52112 41.56530 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 I I I O O O N C C C C C C C C C C C H H H H H H H H H H 0.131516 0.144027 0.147377 -0.243318 -0.411877 -0.244569 -0.270393 -0.511830 0.675291 0.227902 -0.487897 -0.652375 -0.423729 -0.431463 -0.125910 -0.126454 -0.358911 0.186124 0.248030 0.276227 0.297001 0.262096 0.251087 0.250837 0.259956 0.276786 0.277249 0.377221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I I I O O O N C C C C C C C C C C C 0.131516 0.144027 0.147377 -0.243318 -0.034656 -0.244569 -0.270393 0.012426 0.675291 0.227902 0.071199 0.109505 -0.423729 -0.431463 0.150876 0.150796 -0.358911 0.186124 0.00000 -1.14865014e-02 -2.85163777e-01 -1.15387194e+00 2.85496601e+02 -9.70433619e-01 2.27363767e+02 2.17798318e+01 -4.05851923e+00 1.13999146e+02 -16.3876 -6.4381 -0.0002 -0.0001 0.0005 2.5816 11.5080 19.1840 23.1184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3731 19.1720 22.5967 38.4241 58.4375 70.9414 78.6973 80.1564 81.2374 90.2762 119.2138 130.5729 143.1427 162.4029 164.0565 195.6406 255.1374 265.2294 272.1358 318.2643 357.1109 396.3531 464.4876 494.3159 495.9693 512.1713 528.9317 568.8736 582.9418 609.1406 636.4597 649.3042 681.3813 738.7483 751.3114 805.4390 861.2080 872.6119 886.5581 903.5591 1006.0483 1013.0115 1047.4778 1082.2092 1087.0343 1098.3876 1115.8627 1133.5772 1154.4750 1188.3090 1228.7776 1250.7323 1261.8807 1296.3180 1323.3038 1344.6530 1351.9133 1382.0718 1415.2457 1440.7657 1443.0643 1448.4764 1474.2039 1483.3825 1520.0539 1546.7411 1598.6971 1660.8319 2977.9056 2985.1872 3004.5249 3041.2650 3073.8371 3076.0806 3107.6157 3183.8432 3186.3974 3513.7002 9.8898 17.3948 7.4552 4.2855 7.3900 3.5796 28.9765 2.6460 3.3637 3.9095 4.4167 5.8917 2.3810 60.7807 4.5525 5.5435 4.5103 5.7039 7.7130 6.8240 9.2290 5.0928 3.5006 4.1726 3.9901 2.3810 5.4139 3.7797 4.0327 3.9200 3.7010 1.6786 9.7565 6.3445 6.3169 1.7417 4.4484 1.4547 1.3674 3.5591 6.3228 2.2405 2.9752 2.8082 2.2895 1.3883 2.1144 2.1994 1.2200 1.8094 1.5461 2.5477 1.2792 2.0680 4.9200 3.1498 2.4746 2.1979 2.9356 1.0869 1.2230 1.0952 1.0520 1.0820 9.5371 8.3076 9.2833 8.0662 1.0386 1.0618 1.0648 1.0970 1.0961 1.0959 1.1012 1.0932 1.0939 1.0639 0.0004 0.0038 0.0022 0.0037 0.0149 0.0106 0.1057 0.0100 0.0131 0.0188 0.0370 0.0592 0.0287 0.9445 0.0722 0.1250 0.1730 0.2364 0.3365 0.4073 0.6934 0.4714 0.4450 0.6007 0.5783 0.3680 0.8924 0.7207 0.8074 0.8570 0.8833 0.4170 2.6689 2.0401 2.1008 0.6657 1.9439 0.6526 0.6332 1.7120 3.7705 1.3546 1.9233 1.9377 1.5940 0.9868 1.5512 1.6652 0.9580 1.5054 1.3754 2.3482 1.2001 2.0475 5.0761 3.3555 2.6647 2.4735 3.4643 1.3294 1.5006 1.3539 1.3470 1.4028 12.9833 11.7101 13.9794 13.1091 5.4264 5.5751 5.6634 5.9779 6.1020 6.1096 6.2659 6.5289 6.5437 7.7390 0.1162 0.0479 0.6109 2.2339 1.7335 2.3551 0.0692 0.3945 2.4384 0.2743 0.5440 0.8731 1.4581 0.0055 0.0603 9.6812 1.7693 0.9351 1.0219 4.2167 17.1466 3.3024 14.1115 5.5518 7.1061 56.4996 5.4978 20.9929 25.7883 36.0081 19.4878 116.3883 59.9550 3.9545 40.1916 14.2236 1.4008 28.9427 0.0020 4.4940 27.2691 39.1258 111.4894 187.1622 61.8244 1.6335 19.0793 8.1942 0.4676 17.7696 22.2900 31.7441 51.2557 6.3405 9.3908 46.5316 226.7048 0.6815 193.2732 14.3713 9.8388 61.2853 9.4127 60.7993 84.9264 79.9052 185.4687 185.8062 43.0741 10.2105 29.9947 7.7256 15.0841 3.3476 19.1868 0.5204 0.1628 25.7895 53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.08 -0.07 -0.07 -0.08 -0.07 0.04 0.00 0.05 0.02 0.01 0.05 0.01 -0.02 0.36 0.05 0.08 0.28 0.01 0.00 -0.09 0.00 0.00 0.05 0.01 0.00 -0.06 0.00 0.00 0.00 0.01 -0.02 0.16 0.03 -0.02 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