Gaussian 09 GINC-KIMIK2031 CBGUSER 000063161 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 370.0761731999998 0 1 AuxInfo=1/0/N:13,18,19,17,14,15,12,11,7,20,16,10,6,9,8,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:30IFO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s5s6;s4;s6;s9;s7;s10;s10;s1s11;s12s16;s14;s15;s2s18s19;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8807.inp" -scrdir="/scratch/" chk=000063161.chk nprocshared=4 mem=7GB #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 000063161 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 30 127 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 18.9984033 15.9949146 14.0030740 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 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 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 6 6 6 7 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 16 20 8 7 8 10 7 9 8 9 11 13 12 14 15 16 21 17 22 23 24 25 18 26 19 27 17 28 20 29 20 30 2.0779 1.3393 1.2288 1.397 1.4111 1.4371 1.2977 1.3984 1.4781 1.3949 1.3999 1.515 1.3997 1.3891 1.3893 1.394 1.0873 1.3956 1.0876 1.0934 1.0935 1.0939 1.3949 1.0866 1.3948 1.0867 1.3928 1.0871 1.3949 1.0859 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 8 8 9 4 4 5 3 3 4 5 5 6 4 4 14 6 6 16 9 9 17 7 7 7 23 23 24 10 10 18 10 10 19 1 1 11 12 12 16 14 14 20 15 15 20 2 2 18 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 9 9 11 11 5 13 13 4 6 6 6 12 12 14 15 15 16 21 21 17 22 22 23 24 25 24 25 25 18 26 26 19 27 27 11 17 17 16 28 28 20 29 29 20 30 30 18 19 19 120.8403 122.1094 117.0178 118.8817 118.6627 120.635 120.691 123.9585 120.2005 115.791 126.186 118.2754 115.4726 122.0871 118.9551 118.9468 119.5999 119.5982 120.8018 119.7848 120.2354 119.9796 120.6107 120.1894 119.1996 109.8673 109.7127 110.7957 108.9795 108.6694 108.7792 119.5976 120.8971 119.5053 119.6006 120.8886 119.5108 120.045 119.9689 119.9859 119.9807 118.7706 121.2486 120.0043 120.0157 119.9801 120.0001 120.0152 119.9847 119.9991 120.0052 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 10 10 7 7 8 8 9 9 7 7 9 9 11 11 8 8 11 11 8 8 9 9 4 4 4 5 5 5 5 5 6 6 4 4 15 15 4 4 14 14 6 6 21 21 9 9 22 22 10 10 26 26 10 10 27 27 1 1 11 11 14 14 29 29 15 15 30 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 7 7 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 5 13 5 13 3 6 3 6 14 15 14 15 4 13 6 12 3 4 3 4 5 12 5 12 16 21 16 21 23 24 25 23 24 25 17 22 17 22 18 26 18 26 19 27 19 27 1 17 1 17 16 28 16 28 20 29 20 29 20 30 20 30 12 28 12 28 2 19 2 19 2 18 2 18 -3.4805 173.837 174.3848 -8.2976 178.8698 1.8924 0.8994 -176.078 -87.9419 92.1366 90.0008 -89.9207 1.9248 -175.5004 1.0732 179.854 -176.3678 0.8624 2.4163 179.6465 -2.4102 178.809 178.8064 0.0256 -178.818 1.0467 -0.0587 179.806 60.99 -58.7992 -178.9228 -121.4809 118.7299 -1.3938 -178.8575 0.9214 -0.038 179.741 -179.9135 0.0688 0.0071 179.9893 179.9226 -0.0724 0.0021 -179.9929 179.9754 0.1039 0.1104 -179.7612 0.0838 179.9697 -179.6974 0.1885 -0.0035 179.996 -179.986 0.0135 -0.0148 -179.9948 179.9803 0.0003 -179.9881 0.1289 -0.1164 -179.9995 179.9764 -0.0092 -0.0231 179.9913 -179.9672 0.0184 0.0128 179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9730 NPrTT= 50205 LenC2= 8694 LenP2D= 28827. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 5.54D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00507 0.01091 0.01350 0.01470 0.01738 0.01789 0.01921 0.02047 0.02115 0.02123 0.02128 0.02151 0.02156 0.02157 0.02159 0.02163 0.02166 0.02170 0.02173 0.02193 0.02197 0.02217 0.02281 0.02820 0.04284 0.07048 0.07272 0.14331 0.15182 0.15890 0.15998 0.15999 0.15999 0.16000 0.16000 0.16022 0.16083 0.16157 0.20652 0.21969 0.22521 0.22592 0.23273 0.24277 0.24671 0.24898 0.25000 0.25000 0.25000 0.25005 0.25087 0.25137 0.26673 0.30754 0.33623 0.34253 0.34416 0.34755 0.35119 0.35129 0.35152 0.35199 0.35210 0.35285 0.35366 0.36752 0.39992 0.40162 0.40944 0.42193 0.42463 0.42862 0.45103 0.45589 0.45990 0.46232 0.46489 0.46572 0.46796 0.47321 0.48856 0.51034 0.65740 0.86666 RFO step: Lambda=-2.00833320D-07. 1 2 0.00111268 0.00000076 0.00000164 0.00000152 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 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 4.06504 2.65826 2.38560 2.67794 2.72549 2.75344 2.50409 2.65712 2.78774 2.70217 2.68228 2.85164 2.68799 2.66912 2.66906 2.64892 2.06679 2.65352 2.06695 2.08745 2.08772 2.07674 2.66634 2.06831 2.66629 2.06811 2.68930 2.06683 2.65715 2.06613 2.65720 2.06615 2.13928 2.10919 2.03471 2.06834 2.09141 2.08386 2.10791 2.14685 2.05921 2.07713 2.10914 2.18872 1.98533 2.13515 2.07343 2.07461 2.08751 2.08774 2.10771 2.07779 2.06465 2.14075 2.10328 2.06571 2.11420 1.95102 1.94973 1.88275 1.86585 1.90661 1.90748 2.09362 2.09076 2.09870 2.09342 2.09081 2.09885 2.08882 2.08092 2.11345 2.08934 2.09490 2.09894 2.06165 2.12447 2.09703 2.06187 2.12435 2.09693 2.06756 2.06767 2.14795 -0.00371 3.13418 3.13881 -0.00648 -3.13732 0.00520 0.00338 -3.13729 -1.55119 1.61303 1.59128 -1.52768 -0.00060 -3.13845 0.00293 -3.13927 3.13971 -0.00285 -0.00203 3.13859 -0.00106 3.14115 3.14068 -0.00030 -3.14100 0.00039 0.00045 -3.14135 1.05683 -1.03320 -3.12992 -2.08831 2.10485 0.00812 -3.14103 0.00048 -0.00003 3.14148 -3.13611 -0.00989 -0.01741 3.10881 3.13577 0.00916 0.01707 -3.10953 3.14131 -0.00028 -0.00006 3.14154 0.00020 -3.14145 -3.14131 0.00023 0.00591 3.13803 -3.12023 0.01188 -0.00526 -3.13764 3.12128 -0.01111 3.14155 0.00001 -0.00004 -3.14158 -3.14069 0.00599 0.01023 -3.12628 3.14036 -0.00632 -0.01029 3.12622 0.00000 -0.00001 -0.00009 -0.00015 0.00013 0.00003 0.00012 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-0.00013 -0.00001 -0.00005 -0.00007 -0.00019 -0.00016 -0.00028 0.00046 -0.00040 -0.00041 -0.00046 0.00014 0.00018 0.00013 0.00017 0.00008 0.00014 0.00009 0.00015 -0.00008 -0.00007 -0.00009 -0.00008 -0.00002 -0.00005 -0.00012 0.00079 0.00077 0.00070 -0.00002 -0.00007 -0.00007 -0.00012 -0.00010 -0.00004 0.00002 0.00009 0.00009 0.00000 -0.00003 -0.00012 -0.00011 -0.00004 -0.00012 -0.00005 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00006 0.00002 0.00000 0.00011 0.00009 0.00018 0.00019 0.00011 0.00011 -0.00006 -0.00001 -0.00007 -0.00002 0.00005 0.00000 0.00008 0.00003 0.00003 -0.00001 -0.00008 -0.00036 0.00037 0.00015 0.00024 0.00012 -0.00003 0.00011 0.00001 0.00008 0.00014 0.00003 0.00009 0.00007 0.00004 0.00001 0.00001 0.00009 0.00000 0.00004 0.00005 0.00003 0.00002 0.00005 0.00014 0.00006 0.00001 0.00005 0.00007 0.00004 0.00016 -0.00003 -0.00013 -0.00017 0.00006 -0.00016 0.00009 0.00007 -0.00015 0.00009 -0.00017 0.00036 -0.00019 0.00008 0.00005 -0.00012 0.00005 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-0.00003 0.00004 0.00014 0.00016 -0.00004 0.00006 -0.00002 0.00001 -0.00009 0.00000 0.00011 -0.00006 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00017 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00008 0.00010 -0.00018 -0.00015 0.00002 -0.00006 0.00004 0.00013 -0.00002 -0.00010 -0.00010 0.00026 -0.00015 0.00007 0.00001 -0.00009 0.00012 -0.00012 0.00000 0.00009 0.00001 -0.00010 0.00003 -0.00007 0.00004 -0.00020 0.00019 -0.00016 0.00005 -0.00014 0.00027 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00019 -0.00004 -0.00015 0.00007 0.00001 -0.00008 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00019 0.00183 -0.00050 0.00113 -0.00063 -0.00071 0.00003 -0.00005 -0.00137 -0.00138 -0.00203 -0.00203 0.00046 -0.00119 -0.00053 -0.00065 0.00054 0.00062 0.00040 0.00048 -0.00003 0.00009 0.00011 0.00023 0.00001 0.00003 -0.00013 -0.00012 0.00107 0.00102 0.00067 0.00264 0.00259 0.00224 -0.00005 0.00004 -0.00017 -0.00007 0.00021 0.00021 0.00021 0.00021 -0.00017 -0.00017 -0.00018 -0.00018 -0.00014 -0.00003 -0.00015 -0.00005 0.00000 -0.00002 -0.00009 -0.00012 -0.00010 0.00000 -0.00010 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00020 0.00023 0.00010 0.00013 0.00012 -0.00004 0.00002 -0.00013 -0.00009 0.00007 -0.00003 0.00013 4.06488 2.65835 2.38536 2.67729 2.72594 2.75349 2.50434 2.65712 2.78774 2.70213 2.68232 2.85178 2.68815 2.66908 2.66912 2.64890 2.06680 2.65343 2.06695 2.08756 2.08766 2.07673 2.66639 2.06831 2.66630 2.06812 2.68947 2.06686 2.65711 2.06614 2.65721 2.06616 2.13936 2.10929 2.03453 2.06819 2.09144 2.08380 2.10794 2.14697 2.05919 2.07702 2.10903 2.18898 1.98517 2.13522 2.07344 2.07452 2.08763 2.08762 2.10771 2.07788 2.06465 2.14065 2.10331 2.06564 2.11424 1.95082 1.94992 1.88259 1.86590 1.90647 1.90774 2.09361 2.09082 2.09866 2.09344 2.09081 2.09884 2.08901 2.08088 2.11330 2.08941 2.09491 2.09887 2.06165 2.12445 2.09705 2.06183 2.12436 2.09696 2.06754 2.06764 2.14799 -0.00353 3.13600 3.13831 -0.00535 -3.13795 0.00448 0.00341 -3.13734 -1.55256 1.61166 1.58926 -1.52971 -0.00013 -3.13964 0.00240 -3.13993 3.14025 -0.00223 -0.00164 3.13907 -0.00109 3.14123 3.14079 -0.00007 -3.14098 0.00041 0.00032 -3.14147 1.05790 -1.03218 -3.12925 -2.08567 2.10743 0.01036 -3.14108 0.00052 -0.00019 3.14141 -3.13590 -0.00968 -0.01720 3.10902 3.13559 0.00899 0.01689 -3.10971 3.14118 -0.00031 -0.00021 3.14149 0.00020 -3.14148 -3.14140 0.00011 0.00581 3.13803 -3.12033 0.01188 -0.00522 -3.13766 3.12132 -0.01113 -3.14143 0.00025 0.00006 -3.14145 -3.14057 0.00595 0.01025 -3.12642 3.14027 -0.00625 -0.01032 3.12634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000024 0.004444 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.621875e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 6 6 6 7 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 16 20 8 7 8 10 7 9 8 9 11 13 12 14 15 16 21 17 22 23 24 25 18 26 19 27 17 28 20 29 20 30 2.1511 1.4067 1.2624 1.4171 1.4423 1.4571 1.3251 1.4061 1.4752 1.4299 1.4194 1.509 1.4224 1.4124 1.4124 1.4017 1.0937 1.4042 1.0938 1.1046 1.1048 1.099 1.411 1.0945 1.4109 1.0944 1.4231 1.0937 1.4061 1.0934 1.4061 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 7 8 7 8 8 9 4 4 5 3 3 4 5 5 6 4 4 14 6 6 16 9 9 17 7 7 7 23 23 24 10 10 18 10 10 19 1 1 11 12 12 16 14 14 20 15 15 20 2 2 18 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 9 9 11 11 5 13 13 4 6 6 6 12 12 14 15 15 16 21 21 17 22 22 23 24 25 24 25 25 18 26 26 19 27 27 11 17 17 16 28 28 20 29 29 20 30 30 18 19 19 122.5718 120.8477 116.5805 118.5071 119.8292 119.3966 120.7742 123.0052 117.9839 119.0106 120.8446 125.4046 113.7508 122.3351 118.7986 118.8663 119.6056 119.6186 120.7629 119.0485 118.2957 122.6558 120.509 118.3565 121.1345 111.7853 111.7116 107.8734 106.9054 109.2405 109.2903 119.9556 119.7917 120.2467 119.9444 119.7946 120.2554 119.6807 119.2278 121.0915 119.7105 120.029 120.2605 118.1238 121.7233 120.1507 118.1365 121.7162 120.1452 118.4622 118.4686 123.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 10 10 7 7 10 10 7 7 8 8 9 9 7 7 9 9 11 11 8 8 11 11 8 8 9 9 4 4 4 5 5 5 5 5 6 6 4 4 15 15 4 4 14 14 6 6 21 21 9 9 22 22 10 10 26 26 10 10 27 27 1 1 11 11 14 14 29 29 15 15 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 7 7 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 5 13 5 13 3 6 3 6 14 15 14 15 4 13 6 12 3 4 3 4 5 12 5 12 16 21 16 21 23 24 25 23 24 25 17 22 17 22 18 26 18 26 19 27 19 27 1 17 1 17 16 28 16 28 20 29 20 29 20 30 20 30 12 28 12 28 2 19 2 19 2 18 2 -0.2127 179.5751 179.8406 -0.3716 -179.755 0.2977 0.1938 -179.7535 -88.8766 92.4199 91.1737 -87.5298 -0.0343 -179.8201 0.168 -179.8672 179.8919 -0.1635 -0.1164 179.8281 -0.0607 179.9744 179.9477 -0.0171 -179.9658 0.0221 0.0257 -179.9863 60.552 -59.1978 -179.3313 -119.6514 120.5988 0.4652 -179.9677 0.0273 -0.0016 179.9934 -179.6857 -0.5666 -0.9974 178.1218 179.6661 0.525 0.978 -178.1632 179.9841 -0.0159 -0.0033 179.9967 0.0113 -179.9919 -179.9836 0.0132 0.3389 179.7959 -178.7762 0.6808 -0.3012 -179.7736 178.8359 -0.6365 -180.0025 0.0008 -0.0025 -179.9992 -179.948 0.3432 0.5861 -179.1227 179.9292 -0.362 -0.5898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.0761731999998 AuxInfo=1/0/N:13,18,19,17,14,15,12,11,7,20,16,10,6,9,8,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:30IFO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s5s6;s4;s6;s9;s7;s10;s10;s1s11;s12s16;s14;s15;s2s18s19;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.663119 0.000000 5.563529 6.111173 0.000000 6.755880 5.554919 2.355566 0.000000 6.280029 7.690435 4.076644 2.379266 0.000000 4.344895 7.766500 2.327140 2.443323 2.444031 0.000000 7.022125 6.408777 3.597166 1.397028 1.297658 2.766549 0.000000 5.517742 6.321003 1.228844 1.411069 2.849326 1.478075 2.442124 0.000000 4.882284 8.305146 3.572357 2.754511 1.398358 1.394858 2.322116 2.471464 0.000000 7.944823 4.117818 2.804350 1.437102 3.684521 3.757154 2.480173 2.428735 4.189408 0.000000 3.026849 8.751173 2.776648 3.738041 3.720171 1.399903 4.165630 2.500638 2.428717 4.925462 0.000000 4.340463 9.702409 4.731677 4.153896 2.410324 2.407208 3.588748 3.754213 1.399692 5.588103 2.786906 0.000000 8.498466 6.149806 4.877458 2.525130 2.385356 4.277886 1.515013 3.826949 3.690370 2.930145 5.675527 4.791157 0.000000 8.590193 3.638068 3.453030 2.442755 4.462014 4.549835 3.312010 3.268062 4.977194 1.389125 5.641669 6.331754 3.576893 0.000000 8.657859 3.637991 3.441080 2.442914 4.542716 4.597709 3.343581 3.267544 5.067249 1.389334 5.686820 6.444975 3.511084 2.415877 0.000000 2.077939 10.082151 4.168510 4.859395 4.202180 2.416994 4.978847 3.775603 2.804346 6.155616 1.394033 2.414601 6.438296 6.862652 6.938753 0.000000 3.024735 10.508695 4.971398 5.025748 3.694304 2.785530 4.749483 4.263371 2.428243 6.432659 2.413273 1.395640 6.068945 7.157434 7.263097 1.392772 0.000000 9.828810 2.368027 4.475127 3.719671 5.784516 5.870936 4.573210 4.509187 6.348852 2.406117 6.904269 7.714740 4.562046 1.394880 2.789568 8.173746 8.528565 0.000000 9.888064 2.368048 4.466027 3.719792 5.846946 5.908148 4.596081 4.508873 6.419683 2.406292 6.941268 7.807913 4.510538 2.789710 1.394831 8.237781 8.617438 2.415877 0.000000 10.420969 1.339319 4.902829 4.215601 6.371813 6.447542 5.098257 5.015760 6.966236 2.778499 7.472980 8.363854 4.958688 2.416043 2.415899 8.785945 9.178920 1.394867 1.394808 0.000000 3.098584 8.598630 2.488465 4.111155 4.602518 2.162173 4.827766 2.721060 3.412794 5.074383 1.087330 3.874233 6.327107 5.727481 5.741503 2.154171 3.398499 6.873415 6.885192 7.385435 0.000000 5.170809 10.269746 5.692783 4.781411 2.638919 3.397364 3.931410 4.630848 2.161742 6.189658 3.874451 1.087629 4.868545 6.907147 7.035954 3.394646 2.147513 8.280870 8.388567 8.938868 4.961775 0.000000 9.070736 5.610005 5.119611 2.831193 3.112188 4.812568 2.148635 4.188519 4.347528 2.856271 6.199591 5.481738 1.093379 3.068672 3.588486 7.033893 6.729799 3.928017 4.346143 4.490695 6.775700 5.582471 0.000000 8.959547 5.785131 5.059188 2.814286 3.094506 4.729434 2.146753 4.120222 4.293624 2.933290 6.099212 5.427934 1.093482 3.793608 3.051275 6.937029 6.653174 4.574816 3.980820 4.653771 6.665848 5.550840 1.780130 0.000000 8.747620 7.161015 5.736090 3.429978 2.472437 4.754438 2.160731 4.599971 3.869250 4.007485 6.113286 4.712349 1.093928 4.601830 4.570326 6.670630 6.076523 5.587698 5.561669 6.008424 6.891963 4.543034 1.777049 1.778354 0.000000 8.294130 4.513739 3.613562 2.675806 4.317299 4.411305 3.359244 3.345134 4.761357 2.158846 5.455477 6.023661 3.756843 1.086622 3.403934 6.582774 6.825908 2.149284 3.876303 3.397392 5.604641 6.573743 3.157321 4.252720 4.652922 0.000000 8.418434 4.513849 3.593072 2.675875 4.464580 4.498711 3.414324 3.344051 4.927553 2.159033 5.538221 6.233811 3.644297 3.403943 1.086726 6.723279 7.021835 3.876265 2.149385 3.397397 5.629995 6.812672 4.017148 3.004203 4.597029 4.307313 0.000000 3.118720 11.580651 6.042446 6.076304 4.551648 3.872386 5.696248 5.350091 3.402981 7.493378 3.406865 2.142447 6.932718 8.201993 8.319886 2.166213 1.087103 9.581100 9.682213 10.248623 4.307992 2.449475 7.610212 7.536906 6.816745 7.830288 8.048732 0.000000 10.452064 2.616356 5.236750 4.594464 6.531799 6.623299 5.377220 5.319984 7.086280 3.391326 7.605796 8.410057 5.322163 2.154168 3.875511 8.848070 9.204833 1.085943 3.399843 2.153778 7.550758 8.955935 4.542346 5.446242 6.281412 2.473281 4.962205 10.237192 0.000000 10.550863 2.616502 5.222802 4.594596 6.629894 6.681800 5.411778 5.319423 7.198816 3.391527 7.665342 8.561549 5.243548 3.875675 2.154138 8.952957 9.350793 3.399904 1.085965 2.153792 7.569687 9.132397 5.175550 4.541369 6.240242 4.962265 2.473377 10.404918 4.296512 0.000000 0.6673015 0.0858001 0.0781795 -10.01022 -10.00121 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03480 0.96655 0.88447 0.90385 1.05880 0.53411 0.56391 0.84606 0.02358 0.02234 0.02754 1.13093 0.86135 1.02517 0.90628 1.13355 1.37585 1.43419 0.32431 0.48369 0.48711 1.13245 0.85921 0.97113 0.84820 1.31970 1.05995 1.02373 0.42169 0.20744 0.36363 1.15915 0.83092 0.81955 0.76094 0.97816 0.98625 1.14795 0.13580 0.05001 0.44771 1.15968 0.83030 0.88504 0.72282 0.94187 1.13351 0.88928 -0.11194 0.27563 0.28978 1.17425 0.81375 0.75402 0.43760 0.90835 0.93401 0.81050 -0.01231 -0.18710 0.23338 1.17443 0.81415 0.78024 0.29305 0.92746 0.84493 0.77330 0.05333 0.08186 0.18754 1.17440 0.81383 0.78662 0.20045 0.91027 0.86387 0.76368 0.11804 0.07858 0.16741 1.17430 0.81381 0.76518 0.35733 0.92247 0.90462 0.79109 -0.04606 0.04141 0.21407 1.17428 0.81395 0.75998 0.33435 0.80504 0.85216 0.95491 -0.15496 0.16354 -0.19291 1.17434 0.81392 0.75491 0.54695 0.90691 0.97148 0.75313 -0.07133 0.18671 0.18699 1.17436 0.81397 0.75677 0.53218 0.91962 0.95338 0.75622 0.03804 0.18024 0.22361 1.17415 0.81424 0.72805 0.70467 0.92120 0.89717 0.93477 0.18597 0.20257 0.19487 1.17435 0.81400 0.75541 0.52087 0.92016 0.77227 0.94257 0.07136 0.21626 0.12972 1.17435 0.81401 0.75579 0.52101 0.91816 0.77167 0.94496 0.05933 0.21744 0.14445 1.17443 0.81397 0.74173 0.70362 0.87869 0.88063 0.81477 0.06074 0.06503 0.29296 1.17438 0.81403 0.75937 0.50220 0.95974 0.90953 0.75650 0.16050 -0.12696 0.21260 1.17431 0.81412 0.75098 0.53509 0.91978 0.79337 0.93630 0.07775 0.23676 0.12970 1.17431 0.81412 0.75089 0.53581 0.92318 0.79331 0.93320 0.08907 0.23687 0.12092 1.17443 0.81400 0.78363 0.26593 0.71641 0.82823 0.98444 0.02561 0.17082 -0.08213 0.51041 0.20096 0.51465 0.21634 0.51143 0.24374 0.51117 0.24531 0.50792 0.21559 0.51548 0.22287 0.51569 0.22247 0.51694 0.22562 0.51337 0.22418 0.51344 0.22418 1.5076 3.1052 0.0355 3.4520 -129.4958 -134.5235 -121.7230 1.7080 0.8343 0.3027 -0.9150 -5.9427 6.8577 1.7080 0.8343 0.3027 170.1882 97.8004 -0.4869 75.1377 52.8173 -0.1628 126.0570 27.5473 0.3242 1.5824 -10208.6482 -1803.2658 -363.0343 -559.4886 31.1251 -519.1857 1.0608 -5.9422 1.4675 -1885.8643 -1684.5228 -385.4619 -11.5047 -0.2270 -218.9177 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 0 370.0761731999998 AuxInfo=1/0/N:13,18,19,17,14,15,12,11,7,20,16,10,6,9,8,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:30IFO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s5s6;s4;s6;s9;s7;s10;s10;s1s11;s12s16;s14;s15;s2s18s19;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.826280 0.000000 5.762872 6.072197 0.000000 6.842316 5.642824 2.353896 0.000000 6.388229 7.801412 4.177727 2.410366 0.000000 4.430743 7.852332 2.434700 2.443408 2.484467 0.000000 7.141934 6.489517 3.650471 1.417106 1.325110 2.803685 0.000000 5.583467 6.413824 1.262408 1.442268 2.917232 1.475209 2.507781 0.000000 4.982683 8.411092 3.696511 2.768512 1.406086 1.429924 2.347659 2.513853 0.000000 8.049835 4.185790 2.750236 1.457055 3.729494 3.777237 2.499737 2.466529 4.225361 0.000000 3.094900 8.847765 2.910715 3.756991 3.775492 1.419400 4.222221 2.499308 2.477162 4.961647 0.000000 4.431208 9.833194 4.886578 4.190867 2.434613 2.455978 3.637505 3.808248 1.422423 5.647587 2.842989 0.000000 8.631418 6.136099 4.861494 2.508416 2.443886 4.312408 1.509022 3.861570 3.737862 2.873463 5.731179 4.877766 0.000000 8.750672 3.697564 3.416385 2.480200 4.553125 4.615160 3.351499 3.328312 5.071909 1.412435 5.723308 6.460055 3.479912 0.000000 8.720413 3.697712 3.359590 2.480339 4.576047 4.597825 3.379105 3.298074 5.076491 1.412406 5.694788 6.466618 3.528287 2.455734 0.000000 2.151124 10.184333 4.309621 4.873773 4.237414 2.431404 5.024224 3.778787 2.831649 6.191538 1.401746 2.444951 6.499819 6.957544 6.937239 0.000000 3.105182 10.636805 5.135621 5.058664 3.724796 2.825930 4.801159 4.301137 2.454182 6.489455 2.459767 1.404182 6.152171 7.283377 7.278088 1.423116 0.000000 9.998490 2.416861 4.431344 3.774129 5.884484 5.946021 4.625100 4.579799 6.451990 2.444593 6.995128 7.851652 4.481296 1.410968 2.839494 8.278483 8.664284 0.000000 9.971606 2.416963 4.387085 3.774098 5.902357 5.932312 4.645281 4.557501 6.455536 2.444404 6.971435 7.857019 4.519343 2.839222 1.410939 8.261123 8.659687 2.472240 0.000000 10.521393 1.406693 4.806037 4.236132 6.417280 6.466480 5.114607 5.043749 7.004429 2.779103 7.504883 8.426572 4.886688 2.416270 2.416427 8.821711 9.238782 1.406104 1.406129 0.000000 3.200697 8.652394 2.580344 4.101184 4.645244 2.163934 4.861148 2.681381 3.453856 5.074870 1.093697 3.936228 6.345709 5.761346 5.719365 2.194435 3.465958 6.916469 6.881025 7.377610 0.000000 5.285026 10.379580 5.831564 4.801057 2.633122 3.440063 3.953122 4.678163 2.167384 6.229265 3.936645 1.093785 4.941902 7.019270 7.036523 3.445954 2.180903 8.400937 8.415436 8.981510 5.029688 0.000000 9.167116 5.663415 5.077097 2.834200 3.183254 4.827349 2.175921 4.210786 4.390826 2.847304 6.225086 5.561020 1.104630 2.977694 3.685808 7.067030 6.794885 3.872231 4.443606 4.486288 6.756914 5.657109 0.000000 9.164186 5.650957 5.060902 2.823857 3.187906 4.821863 2.175115 4.199005 4.392184 2.833054 6.219221 5.566193 1.104773 3.624110 3.022747 7.065172 6.797776 4.389856 3.904876 4.472836 6.747742 5.666529 1.774959 0.000000 8.878929 7.149613 5.734250 3.403525 2.491526 4.780800 2.121985 4.627576 3.896278 3.955742 6.165066 4.782984 1.098965 4.526939 4.572177 6.727852 6.149683 5.523519 5.561064 5.942131 6.912686 4.602076 1.796666 1.797337 0.000000 8.465120 4.589976 3.588033 2.694791 4.418984 4.479112 3.392827 3.390370 4.871934 2.174645 5.539968 6.176332 3.640275 1.094503 3.443083 6.691006 6.974182 2.178206 3.933476 3.415762 5.634670 6.717153 3.008991 4.083430 4.564848 0.000000 8.410174 4.590070 3.492455 2.695034 4.460492 4.447746 3.440666 3.338043 4.880421 2.174561 5.488155 6.188525 3.721199 3.443016 1.094396 6.653963 6.964607 3.933653 2.178184 3.415844 5.559051 6.748945 4.169958 3.099565 4.643369 4.339545 0.000000 3.165135 11.720756 6.209660 6.122867 4.601942 3.919634 5.766583 5.394835 3.444957 7.562867 3.446931 2.169121 7.045772 8.345199 8.342472 2.188657 1.093721 9.733899 9.731436 10.320594 4.370962 2.517086 7.704853 7.709729 6.925579 8.000388 7.995536 0.000000 10.668389 2.641795 5.219354 4.669859 6.669485 6.734823 5.454013 5.414153 7.233769 3.446865 7.734702 8.599597 5.246481 2.192849 3.932499 9.000348 9.394612 1.093351 3.452867 2.171844 7.625694 9.132549 4.476207 5.255295 6.226457 2.537271 5.026652 10.448504 0.000000 10.624197 2.641857 5.153350 4.669884 6.697236 6.713642 5.484117 5.381087 7.239404 3.446679 7.697128 8.608286 5.303537 3.932236 2.192758 8.972378 9.387251 3.452834 1.093362 2.171817 7.569256 9.156042 5.326936 4.534182 6.284932 5.026479 2.537218 10.444560 4.338877 0.000000 0.6500487 0.0835807 0.0761414 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9730 NPrTT= 50205 LenC2= 8677 LenP2D= 28676. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 6.22D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -872.178865809160 -872.003311687513 0.175554121647 -872.401479275233 -0.398167587720 -872.466978388515 -0.065499113281 -872.506891625337 -0.039913236822 -872.512098313421 -0.005206688084 -872.512669582463 -0.000571269041 -872.512737143390 -0.000067560928 -872.512755121091 -0.000017977701 -872.512756032326 -0.000000911235 -872.512756128961 -0.000000096636 -872.512756145536 -0.000000016575 -872.512756148393 -0.000000002857 -872.512756148681 -0.000000000288 -872.512756148695 -0.000000000014 -872.512756149 15 8.615769249309e+02 -4.825701121529e+03 1.694381054937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535444. IVT= 167785 IEndB= 167785 NGot= 939524096 MDV= 638459066 LenX= 638459066 LenY= 638409784 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.93147201e-01 1.22166776e+00 1.39683715e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 53 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016533886 -0.015938009 0.000272444 0.045954960 -0.011430903 -0.001388226 0.033977792 -0.045538778 0.002950309 0.002153642 -0.004006237 0.000351324 -0.024429610 0.008282327 -0.000154365 0.012586263 -0.000983391 0.001829113 0.015501726 0.024081607 0.003587849 -0.039830483 0.016731880 -0.005506942 -0.001894106 0.017178498 -0.000897446 -0.009536420 0.006067322 0.002487133 -0.001716940 -0.013359189 0.000931734 -0.013074055 0.009008720 -0.001395468 0.002675883 -0.010917294 -0.003461910 0.001518630 -0.000259590 -0.011191955 0.002596481 -0.000523416 0.010763331 0.010616212 -0.003980282 0.000430960 -0.008338666 0.018005139 -0.001264517 0.007662983 -0.001694214 -0.013623388 0.008428871 -0.001859880 0.013237926 -0.041235152 0.010046450 0.001211006 0.005306402 -0.002877071 0.000295716 0.001991449 0.004774507 -0.000186304 0.008710541 0.001386649 -0.003316092 0.007189579 0.000515088 0.004851472 -0.005702366 -0.000940604 -0.000467920 -0.003908980 0.000219533 -0.003694497 -0.003648669 0.000137965 0.003794114 -0.004990045 0.000196334 -0.000170264 0.003835547 -0.001154431 -0.004729410 0.004132416 -0.001168733 0.004454272 0.045954960 0.012512040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.531149926691 -872.531164941335 -0.000015014645 -872.531164417507 0.000000523829 -872.531165070909 -0.000000653403 -872.531165112627 -0.000000041717 -872.531165120649 -0.000000008022 -872.531165121214 -0.000000000565 -872.531165121297 -0.000000000084 -872.531165121331 -0.000000000034 -872.531165121 9 8.604118128420e+02 -4.792041229354e+03 1.678280020789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535444. IVT= 167785 IEndB= 167785 NGot= 939524096 MDV= 638459066 LenX= 638459066 LenY= 638409784 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.288659 -18.753931 -14.079259 -14.012373 -10.024342 -10.011353 -10.008352 -9.976036 -9.969606 -9.966127 -9.943090 -9.942945 -9.942457 -9.940298 -9.940194 -9.938301 -9.934469 -9.929092 -9.916066 -1.117786 -0.975317 -0.921737 -0.860322 -0.808452 -0.800811 -0.733451 -0.719535 -0.715641 -0.698546 -0.684595 -0.636478 -0.621292 -0.594283 -0.589169 -0.568512 -0.560414 -0.519863 -0.519071 -0.492080 -0.468178 -0.461651 -0.440719 -0.427603 -0.423555 -0.423115 -0.411281 -0.407279 -0.405592 -0.396440 -0.388164 -0.381842 -0.374452 -0.367367 -0.366478 -0.349444 -0.343127 -0.336242 -0.328269 -0.326009 -0.323432 -0.284892 -0.261334 -0.252127 -0.250650 -0.243095 -0.242905 -0.229564 -0.226583 -0.211773 -0.092769 -0.084135 -0.074999 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1.067794 1.084511 1.100067 1.111485 1.128038 1.156065 1.169154 1.176401 1.188132 1.239858 1.273026 1.305768 1.329337 1.410081 1.435720 1.457997 1.504491 1.722872 1.925643 13.011783 22.242749 22.326158 22.429486 22.477673 22.485744 22.541336 22.554596 22.584172 22.594532 22.624966 22.649357 22.661555 22.681125 22.741594 22.761298 31.519827 31.540583 41.563673 52.978082 37.167813 29.117024 22.044128 22.044997 15.955403 15.957740 15.957424 15.955607 15.957372 15.953866 15.954400 15.954759 15.951754 15.954540 15.954669 15.955150 15.953569 15.954036 15.954553 3.668458 2.303892 2.129685 1.934066 1.584307 1.669070 1.580617 1.677922 1.623753 1.827070 1.310520 0.993221 1.735127 1.480977 1.730229 1.722012 1.548662 1.314630 1.376824 2.336141 1.421712 1.585581 1.435180 1.275278 1.422938 1.201343 1.202592 2.059171 1.301802 1.629146 1.096598 1.680441 1.666729 1.750459 1.661513 1.470881 1.627272 1.546363 1.450781 1.258980 2.273892 1.315039 1.150439 1.271348 1.735124 0.606593 1.219818 1.886257 2.390635 1.366016 1.718126 1.602651 1.293912 1.403293 1.678856 1.822177 1.831055 2.260550 0.270072 0.272582 0.338049 1.657827 1.944598 1.418944 1.796825 1.950161 1.088442 1.788919 1.251767 1.523695 1.317262 1.356379 1.243881 1.336068 1.423234 1.161434 1.509483 1.731392 1.327352 0.939267 1.403412 1.838260 1.635419 1.170864 1.891629 1.474284 1.246807 1.976950 1.776861 1.299627 1.292236 1.750420 1.518792 1.408132 1.417683 1.463703 1.439451 1.760877 2.002629 1.488886 1.681095 2.018916 1.875041 1.603069 1.827670 1.651868 1.856362 1.969848 2.413588 1.720362 1.953214 1.669952 2.438586 2.399932 1.937034 2.134825 1.823177 2.200739 1.688287 2.397581 2.176123 1.740252 1.850212 2.119037 2.426167 2.126701 1.639369 2.724730 2.555403 2.800456 2.522198 2.731259 2.742154 2.195552 2.954661 2.384906 2.175929 2.012146 2.098163 2.205812 2.347009 2.449655 1.172129 2.449551 2.476928 2.724289 2.601743 2.776550 2.818223 3.003834 3.013901 2.563296 2.787814 2.896195 2.801695 2.711845 2.917611 2.964683 2.800467 2.827245 2.835071 3.087527 2.577229 3.087893 2.822271 2.755348 2.680656 2.703378 2.861913 2.626790 2.625403 2.561563 2.707061 2.677764 2.729153 2.716615 3.190003 3.644351 3.158703 4.308566 5.214944 6.412925 2.851285 57.401539 57.405518 57.406986 57.401292 57.394469 57.407780 57.391564 57.393632 57.404406 57.387949 57.396425 57.397066 57.395459 57.384041 57.382688 80.072538 80.068352 105.842580 135.434520 8.604118128420D+02 PT2121.100S Fri Jun 2 18:34:17 2017 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 I F O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.133971 -0.162420 -0.207124 -0.316439 -0.015952 0.133559 0.069711 0.122851 0.061786 0.489662 -0.224010 -0.348379 -0.757652 -0.316955 -0.321171 -0.426580 -0.121880 -0.368159 -0.371679 0.318626 0.288632 0.269010 0.244831 0.243512 0.276492 0.261645 0.261843 0.257445 0.262443 0.262382 0.00000 -10.01135 -10.00835 -9.97604 -9.96961 -9.96613 -9.94309 -9.94294 -9.94246 -9.94030 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0.40327 0.40696 0.41178 0.42545 0.44531 0.44912 0.45549 0.45638 0.47296 0.48954 0.49415 0.50238 0.50909 0.51627 0.52540 0.52622 0.56588 0.59004 0.59579 0.60566 0.60781 0.61652 0.63252 0.64031 0.66659 0.66879 0.67748 0.68646 0.72104 0.72587 0.75952 0.76873 0.80262 0.83538 0.84075 0.86321 0.87922 0.88395 0.88724 0.89661 0.89909 0.92071 0.93606 0.94245 0.94800 0.96253 0.99550 1.00036 1.00557 1.01431 1.04329 1.06779 1.08451 1.10007 1.11148 1.12804 1.15607 1.16915 1.17640 1.18813 1.23986 1.27303 1.30577 1.32934 1.41008 1.43572 1.45800 1.50449 1.72287 1.92564 13.01178 22.24275 22.32616 22.42949 22.47767 22.48574 22.54134 22.55460 22.58417 22.59453 22.62497 22.64936 22.66155 22.68112 22.74159 22.76130 31.51983 31.54058 41.56367 52.97808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.28866 -18.75393 -14.07926 -14.01237 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03647 0.96165 0.87605 0.89567 1.05893 0.55050 0.57880 0.85409 0.02256 0.02199 0.02861 1.13099 0.86132 1.02647 0.91667 1.10968 1.37701 1.42911 0.35192 0.49750 0.49776 1.13252 0.85915 0.97440 0.86379 1.28965 1.05755 1.02743 0.41307 0.23693 0.37386 1.15924 0.83088 0.81986 0.79048 0.96344 0.97679 1.13444 0.15356 0.07514 0.44931 1.15973 0.83029 0.88541 0.74485 0.92933 1.12389 0.88741 -0.09579 0.27542 0.29826 1.17429 0.81380 0.75101 0.46270 0.89966 0.91990 0.80915 -0.02287 -0.22191 0.24332 1.17450 0.81415 0.78312 0.29692 0.91924 0.83256 0.76297 0.03633 0.08005 0.19108 1.17450 0.81384 0.78628 0.24170 0.90035 0.84200 0.75441 0.11210 0.07405 0.17579 1.17437 0.81386 0.76358 0.40097 0.91441 0.88751 0.78137 -0.05060 0.04673 0.21704 1.17434 0.81399 0.75839 0.36490 0.79411 0.84372 0.94134 -0.14474 0.16598 -0.17416 1.17438 0.81394 0.75573 0.55921 0.90169 0.96536 0.74774 -0.06176 0.17796 0.19398 1.17439 0.81400 0.75652 0.54626 0.90778 0.95034 0.75317 0.03963 0.16549 0.22820 1.17416 0.81426 0.72556 0.71955 0.91421 0.90157 0.93157 0.17759 0.20361 0.20326 1.17439 0.81404 0.75558 0.53537 0.91057 0.76596 0.93467 0.05888 0.22438 0.12906 1.17440 0.81403 0.75570 0.53661 0.91107 0.76450 0.93502 0.05814 0.21903 0.12988 1.17453 0.81399 0.74333 0.70911 0.85859 0.85729 0.80655 0.06694 0.07084 0.28557 1.17443 0.81407 0.76005 0.52040 0.95666 0.89637 0.74951 0.15328 -0.11205 0.21906 1.17434 0.81414 0.75123 0.54913 0.91426 0.78830 0.92865 0.08657 0.23589 0.11504 1.17435 0.81414 0.75127 0.54938 0.91350 0.78896 0.92865 0.08518 0.23819 0.11410 1.17455 0.81399 0.78353 0.32698 0.68668 0.82035 0.97281 0.02050 0.18058 -0.10770 0.50671 0.20432 0.51073 0.22142 0.50587 0.24409 0.50564 0.24480 0.50593 0.22378 0.51198 0.23000 0.51188 0.23046 0.51285 0.23170 0.50841 0.22906 0.50838 0.22915 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 I F O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.114679 -0.198420 -0.228369 -0.353138 -0.038794 0.170955 0.109072 0.124978 0.050760 0.462130 -0.228239 -0.335798 -0.765346 -0.302898 -0.298371 -0.386748 -0.131774 -0.357549 -0.357725 0.327733 0.288970 0.267852 0.250039 0.249560 0.270298 0.258028 0.257659 0.255454 0.262535 0.262468 0.00000 3.48069420e-01 1.31063210e+00 -1.56620761e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8847 3.3313 -0.0004 3.4468 -132.4170 -134.9467 -122.1242 2.2269 -0.0145 -0.2438 -2.5877 -5.1174 7.7051 2.2269 -0.0145 -0.2438 150.9354 99.3781 -1.7716 76.1111 59.4756 -1.6027 131.4537 27.5843 -0.6103 -0.8242 -10592.9935 -1862.0414 -367.6099 -579.3088 -9.8765 -544.5437 4.0087 -7.3811 1.1028 -1934.8138 -1724.9456 -397.0968 -2.7443 -1.3285 -232.5670 0 -872.5311651 8.097E-9 5.527E-5 -1.9239129,-3.8046437,5.7285566,1.65564,-0.0107904,-0.1812419 C01 [X(C15H10F1I1N2O1)] 0.3480694 1.3106321 -0.0001566 @ -0.000003259 -0.000001830 -0.000001063 -0.000004433 0.000010558 -0.000001208 0.000015107 0.000094038 -0.000000186 -0.000004495 0.000260819 0.000015893 -0.000104604 0.000071015 -0.000052892 0.000001344 0.000031819 0.000017397 0.000124220 -0.000198033 0.000171579 -0.000086129 -0.000242461 -0.000047673 0.000040140 -0.000011871 -0.000033562 0.000016977 -0.000005285 -0.000042491 0.000025097 0.000009410 -0.000000109 -0.000060156 -0.000019835 0.000016058 0.000031132 0.000019447 0.000004920 -0.000016407 -0.000004177 0.000011073 0.000016590 0.000015266 0.000004806 -0.000020203 -0.000071905 0.000002591 0.000024229 0.000048907 0.000002319 0.000016321 -0.000003425 0.000008318 -0.000004326 -0.000001141 0.000010925 0.000010824 0.000002910 -0.000021215 0.000000761 -0.000004774 -0.000000405 0.000000982 -0.000003577 -0.000000957 0.000009663 0.000009919 -0.000026226 -0.000003281 -0.000013235 -0.000021126 -0.000019973 -0.000005261 -0.000014478 0.000004500 0.000007879 -0.000004855 -0.000002810 0.000003980 0.000006428 -0.000011451 -0.000012258 0.000001427 0.000001061 0.000007261 -0.000006779 0.000002578 0.000005843 0.000001491 370.0761731999998 AuxInfo=1/0/N:13,18,19,17,14,15,12,11,7,20,16,10,6,9,8,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:30IFO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s5s6;s4;s6;s9;s7;s10;s10;s1s11;s12s16;s14;s15;s2s18s19;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000063161 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10FIN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.0761731999998 0 1 AuxInfo=1/0/N:13,18,19,17,14,15,12,11,7,20,16,10,6,9,8,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:30IFO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s5s6;s4;s6;s9;s7;s10;s10;s1s11;s12s16;s14;s15;s2s18s19;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19875.inp" -scrdir="/scratch/" chk=000063161-Freq.chk nprocshared=4 mem=7GB #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 000063161 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 30 127 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 18.9984033 15.9949146 14.0030740 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 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 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000272 0.000079 0.119844 0.031420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.684537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.8182807255 221 515 221 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.0761731999998 AuxInfo=1/0/N:13,18,19,17,14,15,12,11,7,20,16,10,6,9,8,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:30IFO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s5s6;s4;s6;s9;s7;s10;s10;s1s11;s12s16;s14;s15;s2s18s19;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.826279 0.000000 5.762872 6.072196 0.000000 6.842316 5.642824 2.353896 0.000000 6.388229 7.801412 4.177727 2.410366 0.000000 4.430743 7.852331 2.434699 2.443407 2.484467 0.000000 7.141934 6.489517 3.650470 1.417107 1.325110 2.803685 0.000000 5.583466 6.413824 1.262407 1.442269 2.917233 1.475208 2.507781 0.000000 4.982683 8.411092 3.696510 2.768512 1.406086 1.429924 2.347659 2.513853 0.000000 8.049834 4.185791 2.750236 1.457055 3.729494 3.777236 2.499737 2.466530 4.225361 0.000000 3.094899 8.847764 2.910715 3.756990 3.775492 1.419401 4.222221 2.499308 2.477161 4.961647 0.000000 4.431207 9.833194 4.886578 4.190867 2.434613 2.455979 3.637506 3.808248 1.422424 5.647587 2.842988 0.000000 8.631418 6.136099 4.861493 2.508416 2.443886 4.312407 1.509021 3.861569 3.737862 2.873462 5.731179 4.877766 0.000000 8.750671 3.697564 3.416384 2.480200 4.553125 4.615159 3.351498 3.328312 5.071908 1.412435 5.723307 6.460055 3.479911 0.000000 8.720412 3.697713 3.359589 2.480339 4.576047 4.597825 3.379105 3.298074 5.076491 1.412407 5.694788 6.466619 3.528287 2.455734 0.000000 2.151124 10.184332 4.309621 4.873772 4.237414 2.431404 5.024224 3.778786 2.831649 6.191538 1.401745 2.444951 6.499819 6.957543 6.937238 0.000000 3.105182 10.636805 5.135621 5.058664 3.724796 2.825930 4.801159 4.301137 2.454182 6.489454 2.459767 1.404182 6.152171 7.283376 7.278088 1.423116 0.000000 9.998489 2.416861 4.431344 3.774129 5.884485 5.946021 4.625100 4.579799 6.451990 2.444593 6.995128 7.851652 4.481296 1.410969 2.839494 8.278483 8.664285 0.000000 9.971605 2.416963 4.387085 3.774098 5.902357 5.932312 4.645281 4.557501 6.455536 2.444404 6.971435 7.857019 4.519342 2.839222 1.410939 8.261122 8.659687 2.472240 0.000000 10.521393 1.406693 4.806037 4.236132 6.417280 6.466479 5.114607 5.043749 7.004429 2.779103 7.504883 8.426573 4.886687 2.416270 2.416427 8.821710 9.238782 1.406104 1.406128 0.000000 3.200697 8.652394 2.580345 4.101184 4.645244 2.163934 4.861148 2.681381 3.453856 5.074870 1.093697 3.936228 6.345708 5.761345 5.719365 2.194434 3.465958 6.916470 6.881025 7.377610 0.000000 5.285025 10.379580 5.831563 4.801057 2.633122 3.440062 3.953122 4.678162 2.167384 6.229265 3.936644 1.093785 4.941902 7.019269 7.036522 3.445954 2.180902 8.400937 8.415435 8.981510 5.029687 0.000000 9.167115 5.663415 5.077096 2.834200 3.183254 4.827348 2.175921 4.210786 4.390826 2.847303 6.225085 5.561020 1.104630 2.977693 3.685808 7.067030 6.794885 3.872231 4.443606 4.486288 6.756914 5.657108 0.000000 9.164186 5.650957 5.060901 2.823857 3.187906 4.821863 2.175115 4.199005 4.392185 2.833054 6.219221 5.566194 1.104773 3.624110 3.022747 7.065172 6.797776 4.389856 3.904876 4.472836 6.747742 5.666529 1.774959 0.000000 8.878929 7.149613 5.734250 3.403525 2.491527 4.780800 2.121986 4.627576 3.896279 3.955742 6.165066 4.782985 1.098966 4.526939 4.572178 6.727852 6.149684 5.523519 5.561064 5.942131 6.912686 4.602077 1.796666 1.797337 0.000000 8.465119 4.589975 3.588032 2.694791 4.418984 4.479112 3.392826 3.390369 4.871933 2.174645 5.539967 6.176332 3.640274 1.094503 3.443083 6.691005 6.974181 2.178206 3.933476 3.415762 5.634670 6.717152 3.008990 4.083430 4.564848 0.000000 8.410174 4.590070 3.492455 2.695034 4.460493 4.447746 3.440667 3.338044 4.880422 2.174562 5.488155 6.188525 3.721199 3.443016 1.094396 6.653963 6.964608 3.933654 2.178184 3.415844 5.559051 6.748945 4.169959 3.099566 4.643369 4.339545 0.000000 3.165135 11.720756 6.209660 6.122867 4.601942 3.919634 5.766583 5.394835 3.444957 7.562867 3.446930 2.169121 7.045772 8.345199 8.342472 2.188657 1.093721 9.733900 9.731436 10.320594 4.370961 2.517086 7.704853 7.709730 6.925579 8.000388 7.995536 0.000000 10.668388 2.641795 5.219353 4.669859 6.669484 6.734822 5.454012 5.414153 7.233769 3.446865 7.734701 8.599597 5.246480 2.192849 3.932499 9.000347 9.394611 1.093350 3.452866 2.171845 7.625694 9.132549 4.476206 5.255294 6.226456 2.537271 5.026652 10.448503 0.000000 10.624196 2.641857 5.153350 4.669884 6.697236 6.713641 5.484117 5.381086 7.239403 3.446679 7.697128 8.608286 5.303537 3.932236 2.192758 8.972377 9.387251 3.452834 1.093362 2.171817 7.569256 9.156041 5.326936 4.534182 6.284932 5.026479 2.537217 10.444560 4.338877 0.000000 C15H10FIN2O 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 0 370.0761731999998 AuxInfo=1/0/N:13,18,19,17,14,15,12,11,7,20,16,10,6,9,8,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:30IFO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;s3s4s6;s5s6;s4;s6;s9;s7;s10;s10;s1s11;s12s16;s14;s15;s2s18s19;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6500488 0.0835807 0.0761414 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= 9730 NPrTT= 50205 LenC2= 8677 LenP2D= 28676. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 6.22D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -872.217445989357 -871.981365416442 0.236080572915 -872.425460974691 -0.444095558250 -872.492351709482 -0.066890734790 -872.523406505887 -0.031054796405 -872.530203910977 -0.006797405090 -872.531029825747 -0.000825914770 -872.531108908066 -0.000079082320 -872.531127136583 -0.000018228517 -872.531128265965 -0.000001129382 -872.531128385401 -0.000000119435 -872.531128414026 -0.000000028626 -872.531128418839 -0.000000004813 -872.531128419260 -0.000000000421 -872.531128419308 -0.000000000048 -872.531128419316 -0.000000000008 -872.531128419 16 8.604115258482e+02 -4.792040661806e+03 1.678279726813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=306535804. IVT= 168145 IEndB= 168145 NGot= 939524096 MDV= 638458706 LenX= 638458706 LenY= 638409424 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523571 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=306376919. 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= 24531 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 7.12D+02 1.72D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 2.13D+02 2.59D+00. 90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 9.49D-01 1.89D-01. 90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 8.68D-04 2.74D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 3.62D-07 5.65D-05. 20 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 3.67D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 5.60D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 468 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.355 1.363 180.425 -0.270 0.802 114.034 568.957 21.063 395.956 -0.992 2.607 221.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407.100S Fri Jun 2 18:44:33 2017 -24.28866 -18.75393 -14.07925 -14.01237 -10.02435 -10.01137 -10.00834 -9.97605 -9.96960 -9.96612 -9.94311 -9.94297 -9.94246 -9.94032 -9.94022 -9.93829 -9.93447 -9.92909 -9.91606 -1.11779 -0.97532 -0.92173 -0.86032 -0.80847 -0.80081 -0.73345 -0.71954 -0.71565 -0.69855 -0.68460 -0.63648 -0.62129 -0.59429 -0.58917 -0.56852 -0.56041 -0.51987 -0.51907 -0.49209 -0.46818 -0.46165 -0.44072 -0.42760 -0.42356 -0.42311 -0.41129 -0.40729 -0.40559 -0.39644 -0.38816 -0.38185 -0.37445 -0.36737 -0.36648 -0.34944 -0.34314 -0.33625 -0.32826 -0.32601 -0.32344 -0.28489 -0.26135 -0.25214 -0.25065 -0.24304 -0.24291 -0.22956 -0.22658 -0.21178 -0.09277 -0.08414 -0.07500 -0.07147 -0.06597 -0.02904 0.00229 0.03051 0.03848 0.04657 0.04779 0.05941 0.07552 0.08467 0.10012 0.10674 0.10934 0.11707 0.11976 0.12588 0.13549 0.13644 0.14427 0.15289 0.15369 0.15678 0.16649 0.17768 0.18745 0.19178 0.20495 0.21999 0.22614 0.23401 0.23705 0.24346 0.24752 0.24963 0.25426 0.27981 0.28517 0.28674 0.29004 0.30206 0.31160 0.31754 0.31832 0.32355 0.33103 0.33882 0.34111 0.34751 0.35414 0.35638 0.35880 0.37245 0.37750 0.38772 0.38789 0.39402 0.39707 0.39874 0.40325 0.40695 0.41176 0.42545 0.44532 0.44914 0.45550 0.45637 0.47297 0.48958 0.49417 0.50234 0.50902 0.51621 0.52538 0.52621 0.56585 0.59002 0.59578 0.60563 0.60780 0.61642 0.63248 0.64032 0.66664 0.66877 0.67750 0.68652 0.72095 0.72587 0.75952 0.76875 0.80259 0.83538 0.84081 0.86323 0.87924 0.88395 0.88725 0.89660 0.89912 0.92072 0.93606 0.94245 0.94809 0.96254 0.99558 1.00044 1.00553 1.01421 1.04332 1.06781 1.08462 1.10007 1.11148 1.12803 1.15602 1.16912 1.17641 1.18814 1.23992 1.27317 1.30576 1.32934 1.41007 1.43573 1.45800 1.50449 1.72284 1.92564 13.01170 22.24274 22.32615 22.42950 22.47766 22.48574 22.54131 22.55460 22.58416 22.59454 22.62497 22.64933 22.66156 22.68113 22.74157 22.76130 31.51983 31.54059 41.56367 52.97808 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 I F O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.114654 -0.198419 -0.228373 -0.353321 -0.038976 0.170653 0.109501 0.125126 0.050829 0.461720 -0.228098 -0.335840 -0.765320 -0.302793 -0.298213 -0.386684 -0.131747 -0.357567 -0.357766 0.327884 0.288923 0.267864 0.250025 0.249548 0.270289 0.258011 0.257632 0.255447 0.262538 0.262472 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 19 20 I F O N N C C C C C C C C C C C C C C C 0.114654 -0.198419 -0.228373 -0.353321 -0.038976 0.170653 0.109501 0.125126 0.050829 0.461720 0.060825 -0.067976 0.004541 -0.044782 -0.040581 -0.386684 0.123700 -0.095030 -0.095294 0.327884 0.00000 -6.04194688e-01 1.21378485e+00 -5.46010306e-03 3.41354640e+02 1.36349717e+00 1.80425150e+02 -2.69572170e-01 8.01748906e-01 1.14033588e+02 -0.0006 -0.0003 -0.0002 0.5222 4.5587 4.9893 18.7833 32.0125 42.9664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0600 31.7722 42.9517 60.2534 109.4915 132.8255 146.8953 155.7166 185.9752 189.0503 191.0588 229.9836 308.6478 348.1339 350.6394 352.3620 377.4128 417.4574 418.0579 461.0810 483.1333 498.5556 513.5056 542.6280 549.7393 602.4073 619.4325 638.6220 648.9178 658.1366 696.5038 718.2349 788.3824 788.8476 816.1087 825.3593 842.2240 843.3263 867.1775 934.4260 944.9010 960.5311 977.7353 989.4779 1003.2443 1017.8187 1047.5388 1051.0910 1082.7141 1099.8770 1120.1349 1154.4759 1190.6696 1199.7159 1230.0740 1244.2612 1275.2359 1284.8510 1310.1303 1375.4087 1380.9487 1396.1645 1404.9207 1407.1335 1446.7044 1451.4771 1464.7887 1491.1236 1543.7931 1561.7358 1598.6749 1605.3057 1612.5647 1620.4695 2998.6197 3076.7511 3136.6642 3155.6587 3156.8793 3157.3613 3169.7756 3177.3864 3181.0632 3183.7860 3.8873 9.5397 12.5310 4.8197 10.7563 4.9358 4.4900 1.7079 12.3230 5.7083 2.2915 5.9609 5.0475 5.2720 4.3665 9.3329 6.7803 3.0306 4.1555 3.8585 6.2182 6.6407 3.4870 4.2335 7.6681 4.3097 5.1015 5.7059 7.5250 6.5461 6.1619 4.1694 4.0903 5.9996 1.2441 1.8589 5.2710 1.5899 4.3261 1.4315 1.3889 1.3569 1.3564 3.5260 3.0304 2.6851 1.5415 2.3024 3.0646 1.2745 1.7498 1.3228 2.1533 3.2839 2.0302 4.7862 1.9236 1.2591 5.7278 7.8866 10.0722 1.6871 3.6311 2.3388 2.0500 1.3005 1.0464 2.7891 8.2432 7.0504 7.7077 8.1433 6.7534 10.9785 1.0385 1.0968 1.0988 1.0905 1.0886 1.0900 1.0928 1.0978 1.0965 1.0975 0.0007 0.0057 0.0136 0.0103 0.0760 0.0513 0.0571 0.0244 0.2511 0.1202 0.0493 0.1858 0.2833 0.3765 0.3163 0.6827 0.5690 0.3112 0.4279 0.4833 0.8552 0.9725 0.5417 0.7344 1.3654 0.9215 1.1533 1.3711 1.8670 1.6706 1.7612 1.2672 1.4979 2.1997 0.4882 0.7461 2.2029 0.6662 1.9167 0.7364 0.7306 0.7376 0.7640 2.0340 1.7970 1.6389 0.9966 1.4987 2.1166 0.9084 1.2936 1.0387 1.7986 2.7848 1.8099 4.3658 1.8430 1.2247 5.7925 8.7903 11.3169 1.9376 4.2227 2.7284 2.5279 1.6143 1.3228 3.6537 11.5750 10.1316 11.6064 12.3642 10.3468 16.9853 5.5015 6.1175 6.3697 6.3979 6.3921 6.4023 6.4694 6.5298 6.5376 6.5543 0.0318 0.8931 0.0310 0.6513 0.3024 1.2330 0.9378 2.1887 1.3896 2.0789 0.9959 0.2873 1.5536 6.8776 4.5086 0.5403 4.5281 0.0011 0.0815 3.6311 7.4921 3.8103 18.4570 14.6801 9.0433 35.1590 1.2911 0.5235 30.8074 1.3212 1.3371 6.5470 1.6220 6.5710 0.0074 39.0405 23.8188 48.7305 30.5783 7.8375 1.4087 0.0545 1.4938 1.1324 26.5601 1.9209 3.3629 7.7929 11.9063 13.9452 22.5645 61.9376 35.7509 61.9979 24.1357 45.9089 34.2150 0.9202 114.2957 1.4371 48.8297 27.7857 1.5233 6.8821 73.5843 104.8342 23.1303 196.2384 2.6156 222.5325 48.9154 2.7207 76.7824 253.0871 15.1889 8.0402 8.4829 2.6390 1.0547 6.0362 1.5961 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