Gaussian 09 GINC-KIMIK2027 CBGUSER 000285190 EM64L-G09RevD.01 27-Mar-2018 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 226.18759999999986 0 1 AuxInfo=1/0/N:15,16,8,7,13,14,10,11,12,6,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s4s5s7;s6;s6;;s10s12;s11s12;s8;s12;s7;s7;s8;s8;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4592.inp" -scrdir="/scratch/" chk=000285190.chk nprocshared=4 mem=7GB #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 000285190 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 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 5 6 6 7 7 7 7 8 8 8 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 2 3 5 6 9 9 21 10 11 8 9 17 18 15 19 20 13 22 14 23 13 14 16 24 25 26 27 28 29 30 31 1.4382 1.453 1.7542 1.7092 1.219 1.4053 1.0299 1.4008 1.4031 1.5346 1.5125 1.1072 1.1136 1.5249 1.1104 1.1096 1.3957 1.1004 1.3918 1.0973 1.404 1.4086 1.4915 1.0888 1.088 1.0967 1.0973 1.0958 1.1017 1.0994 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 9 1 1 10 8 8 8 9 9 17 7 7 7 15 15 19 4 4 5 6 6 13 6 6 14 13 13 14 10 10 12 11 11 12 8 8 8 26 26 27 12 12 12 29 29 30 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 6 5 6 6 9 21 21 10 11 11 9 17 18 17 18 18 15 19 20 19 20 20 5 7 7 13 22 22 14 23 23 14 16 16 12 24 24 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.6284 107.7667 111.7862 100.3911 109.7761 106.0383 124.0305 117.5298 118.346 120.8284 119.4869 119.667 111.343 110.6517 109.4691 111.9656 107.7946 105.3793 113.0912 109.5607 108.6202 109.9849 109.6408 105.6661 118.8319 123.9142 117.2536 120.2002 120.0713 119.7242 120.3791 119.8202 119.7994 119.5465 120.3172 120.1325 120.1814 119.5941 120.2241 120.0254 119.9738 120.0005 111.9289 110.9595 112.0016 106.9038 107.6619 107.1108 110.6245 112.5086 112.6133 106.871 106.9856 106.8948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 21 21 1 1 11 11 1 1 10 10 9 9 9 17 17 17 18 18 18 8 8 17 17 18 18 7 7 7 19 19 19 20 20 20 6 6 22 22 6 6 23 23 14 14 16 16 13 13 16 16 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 9 21 9 21 9 21 10 11 10 11 10 11 4 7 4 7 13 22 13 22 14 23 14 23 15 19 20 15 19 20 15 19 20 4 5 4 5 4 5 26 27 28 26 27 28 26 27 28 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 29 30 31 29 30 31 61.9098 -114.5049 -172.1779 11.4074 -57.9333 125.652 -37.071 141.3928 -172.2635 6.2003 80.1111 -101.4251 6.8738 -173.3026 -176.7387 3.0849 178.4848 -2.2654 0.0238 179.2735 -178.5878 0.9984 -0.1059 179.4803 72.9522 -50.1261 -165.0942 -52.2486 -175.3269 69.705 -167.9606 68.9611 -46.007 87.5937 -92.22 -147.942 32.2442 -32.488 147.6983 -64.7539 175.9145 56.2717 58.0893 -61.2423 179.1149 173.8666 54.5349 -65.1079 -0.0219 179.7445 -179.2742 0.4922 0.185 179.9914 -179.4013 0.4052 0.1 -179.6649 179.3873 -0.3776 -0.1814 -179.9878 -179.47 0.7236 -89.3789 30.0684 150.9579 89.9041 -150.6485 -29.759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7732 LenP2D= 24830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.28D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00108 0.00349 0.00434 0.00819 0.00885 0.01188 0.01560 0.01847 0.01978 0.02021 0.02078 0.02089 0.02113 0.02128 0.02139 0.02182 0.03683 0.04110 0.04294 0.04878 0.05319 0.05528 0.05658 0.07159 0.07314 0.08458 0.09341 0.09681 0.11209 0.12202 0.12811 0.13482 0.15429 0.15871 0.15937 0.15988 0.15999 0.16000 0.16003 0.16007 0.16041 0.16127 0.16235 0.18146 0.19653 0.20956 0.21974 0.22080 0.22409 0.23566 0.23725 0.24535 0.24937 0.25071 0.26092 0.26959 0.29973 0.30859 0.31966 0.32205 0.32382 0.32699 0.32915 0.33255 0.33506 0.33704 0.33771 0.33850 0.33988 0.34038 0.34180 0.34292 0.34698 0.34991 0.35109 0.41260 0.41839 0.42866 0.44858 0.45096 0.45613 0.45860 0.48600 0.63783 0.95556 0.98182 RFO step: Lambda=-4.92374502D-08. 1 2 3 0.00199129 0.00000349 0.00000000 0.00000322 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.05198 3.07483 3.54029 3.56019 2.38748 2.62804 1.94140 2.65150 2.65224 2.92267 2.90577 2.09199 2.09517 2.91670 2.08886 2.09180 2.66765 2.06564 2.66887 2.06872 2.68563 2.68416 2.86745 2.07065 2.07085 2.08867 2.08794 2.09129 2.09248 2.08579 2.08542 2.11563 1.91281 1.92648 1.75230 1.89958 1.83034 2.15929 1.94363 2.15940 2.07614 2.03785 2.16786 1.95216 1.92928 1.91709 1.93625 1.85655 1.86925 1.97265 1.88757 1.89244 1.91522 1.91899 1.87410 2.13512 2.15290 1.99516 2.04352 2.10799 2.13155 2.04746 2.10472 2.13074 2.07386 2.10413 2.10511 2.11899 2.07750 2.08669 2.11464 2.08111 2.08741 1.93661 1.93467 1.94353 1.87823 1.88728 1.88106 1.93238 1.94713 1.94833 1.87121 1.87323 1.88816 0.92983 -2.00045 -3.10787 0.24504 -1.13818 2.21473 -0.59632 2.49210 -2.95791 0.13050 1.46243 -1.73235 0.18065 -2.95669 3.08516 -0.05217 3.08904 -0.06880 0.00487 3.13021 -3.09143 0.02603 -0.00611 3.11135 1.20774 -0.91625 -2.94323 -0.95914 -3.08313 1.17307 -3.01812 1.14108 -0.88590 0.67627 -2.46963 2.83925 -0.30665 -1.41692 1.72037 -1.07094 3.12633 1.03229 1.03741 -1.04851 3.14064 3.09498 1.00906 -1.08498 0.00251 -3.14140 -3.12260 0.01668 0.00000 3.13460 -3.11707 0.01753 -0.00817 3.13575 3.11897 -0.02029 0.00685 -3.12772 -3.12028 0.02833 -1.51683 0.56563 2.68056 1.61005 -2.59067 -0.47575 -0.00001 0.00003 0.00008 -0.00008 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-0.00200 -0.00168 -0.00218 -0.00185 -0.00190 -0.00157 0.00043 0.00024 -0.00027 -0.00046 0.00026 -0.00009 -0.00010 -0.00045 -0.00019 -0.00011 0.00016 0.00024 -0.00007 -0.00005 -0.00013 0.00014 0.00016 0.00008 0.00000 0.00002 -0.00006 0.00094 0.00113 0.00068 0.00088 0.00084 0.00103 0.00032 0.00029 0.00028 0.00019 0.00016 0.00015 0.00049 0.00045 0.00045 -0.00005 -0.00006 0.00030 0.00030 -0.00008 0.00002 -0.00016 -0.00006 0.00013 0.00013 0.00008 0.00008 -0.00006 -0.00016 -0.00001 -0.00011 0.00415 0.00406 0.00403 0.00410 0.00400 0.00397 -0.00001 0.00004 0.00028 -0.00011 -0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00002 0.00006 -0.00001 -0.00003 -0.00001 0.00001 -0.00012 0.00007 0.00002 0.00000 -0.00003 -0.00004 0.00009 -0.00001 0.00006 -0.00004 -0.00006 0.00012 0.00002 0.00001 -0.00007 -0.00003 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0.00001 0.00003 0.00023 0.00025 -0.00003 -0.00003 -0.00011 -0.00011 0.00011 0.00009 0.00009 0.00007 -0.00010 -0.00010 -0.00008 -0.00008 0.00682 0.00667 0.00663 0.00681 0.00665 0.00661 3.05182 3.07490 3.54112 3.55956 2.38771 2.62777 1.94143 2.65160 2.65223 2.92283 2.90582 2.09200 2.09514 2.91668 2.08884 2.09178 2.66759 2.06566 2.66889 2.06873 2.68566 2.68411 2.86743 2.07065 2.07083 2.08866 2.08794 2.09127 2.09246 2.08583 2.08537 2.11551 1.91292 1.92678 1.75210 1.89966 1.83008 2.15943 1.94343 2.15929 2.07631 2.03778 2.16777 1.95215 1.92921 1.91715 1.93622 1.85652 1.86935 1.97258 1.88751 1.89237 1.91527 1.91906 1.87417 2.13519 2.15270 1.99529 2.04355 2.10798 2.13152 2.04753 2.10471 2.13069 2.07385 2.10403 2.10521 2.11900 2.07749 2.08669 2.11463 2.08112 2.08742 1.93660 1.93480 1.94347 1.87819 1.88729 1.88101 1.93239 1.94708 1.94838 1.87111 1.87335 1.88813 0.92884 -2.00059 -3.10906 0.24470 -1.13945 2.21432 -0.59852 2.49011 -2.96027 0.12836 1.46037 -1.73418 0.18124 -2.95631 3.08479 -0.05275 3.08913 -0.06893 0.00472 3.12985 -3.09151 0.02602 -0.00595 3.11158 1.20755 -0.91642 -2.94343 -0.95923 -3.08320 1.17298 -3.01832 1.14089 -0.88611 0.67712 -2.46857 2.83997 -0.30572 -1.41612 1.72139 -1.07063 3.12661 1.03258 1.03764 -1.04831 3.14084 3.09538 1.00943 -1.08461 0.00252 -3.14137 -3.12237 0.01692 -0.00003 3.13457 -3.11718 0.01742 -0.00806 3.13584 3.11906 -0.02022 0.00676 -3.12782 -3.12035 0.02825 -1.51001 0.57230 2.68719 1.61685 -2.58402 -0.46914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000011 0.009068 0.001991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.326889e-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 1 1 1 1 4 5 5 6 6 7 7 7 7 8 8 8 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 2 3 5 6 9 9 21 10 11 8 9 17 18 15 19 20 13 22 14 23 13 14 16 24 25 26 27 28 29 30 31 1.615 1.6271 1.8734 1.884 1.2634 1.3907 1.0273 1.4031 1.4035 1.5466 1.5377 1.107 1.1087 1.5434 1.1054 1.1069 1.4117 1.0931 1.4123 1.0947 1.4212 1.4204 1.5174 1.0957 1.0958 1.1053 1.1049 1.1067 1.1073 1.1038 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 9 1 1 10 8 8 8 9 9 17 7 7 7 15 15 19 4 4 5 6 6 13 6 6 14 13 13 14 10 10 12 11 11 12 8 8 8 26 26 27 12 12 12 29 29 30 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 6 5 6 6 9 21 21 10 11 11 9 17 18 17 18 18 15 19 20 19 20 20 5 7 7 13 22 22 14 23 23 14 16 16 12 24 24 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 121.2168 109.5957 110.3791 100.3991 108.8382 104.8706 123.7183 111.3616 123.7247 118.954 116.7601 124.2094 111.8503 110.5395 109.8414 110.9388 106.3727 107.1002 113.0246 108.1496 108.4289 109.734 109.9501 107.3778 122.3333 123.3522 114.3141 117.0852 120.7792 122.1288 117.3107 120.5917 122.0825 118.8232 120.5577 120.6139 121.4091 119.0321 119.5587 121.1601 119.2389 119.5998 110.9598 110.8484 111.3559 107.6146 108.1332 107.7766 110.717 111.5626 111.6309 107.2123 107.3281 108.1835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 21 21 1 1 11 11 1 1 10 10 9 9 9 17 17 17 18 18 18 8 8 17 17 18 18 7 7 7 19 19 19 20 20 20 6 6 22 22 6 6 23 23 14 14 16 16 13 13 16 16 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 9 21 9 21 9 21 10 11 10 11 10 11 4 7 4 7 13 22 13 22 14 23 14 23 15 19 20 15 19 20 15 19 20 4 5 4 5 4 5 26 27 28 26 27 28 26 27 28 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 29 30 31 29 30 53.2751 -114.6173 -178.0676 14.0399 -65.213 126.8946 -34.1664 142.7866 -169.4757 7.4773 83.7908 -99.2562 10.3504 -169.4058 176.7669 -2.9893 176.9888 -3.9421 0.2789 179.348 -177.1261 1.4911 -0.3502 178.2671 69.1984 -52.4971 -168.6348 -54.9549 -176.6503 67.2119 -172.9254 65.3792 -50.7586 38.7476 -141.4991 162.677 -17.5697 -81.1834 98.5699 -61.3601 179.1256 59.1461 59.4391 -60.0752 179.9453 177.329 57.8147 -62.1648 0.144 -179.989 -178.9116 0.9555 0.0002 179.5995 -178.5949 1.0043 -0.4683 179.6654 178.7035 -1.1628 0.3926 -179.2052 -178.7787 1.6234 -86.9081 32.4085 153.5846 92.2488 -148.4347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:15,16,8,7,13,14,10,11,12,6,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s4s5s7;s6;s6;;s10s12;s11s12;s8;s12;s7;s7;s8;s8;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438183 0.000000 1.452970 2.499122 0.000000 3.003528 3.201595 4.299265 0.000000 1.754217 2.585599 2.471404 2.261209 0.000000 1.709153 2.610397 2.590904 3.090472 2.766798 0.000000 4.157984 4.608825 4.937902 2.414777 2.491871 4.767428 0.000000 4.963304 5.711861 5.592249 3.242541 3.333351 5.207107 1.534612 0.000000 2.794897 3.256939 3.814724 1.218987 1.405317 3.331781 1.512535 2.516419 0.000000 2.708789 3.071377 3.885158 2.770444 3.474302 1.400846 4.936291 5.387798 3.500441 0.000000 2.692711 3.798700 2.898449 4.290321 3.670132 1.403096 5.675840 5.825360 4.382490 2.424202 0.000000 4.514990 5.219164 5.178897 4.846118 5.298321 2.806194 6.702156 6.674297 5.438216 2.426807 2.425517 0.000000 4.002735 4.425833 5.009792 3.820546 4.714047 2.424319 5.949425 6.139360 4.629707 1.395698 2.797420 1.403978 0.000000 3.989806 4.957774 4.285865 5.033560 4.857849 2.425028 6.574761 6.525135 5.327158 2.800345 1.391754 1.408616 2.430193 0.000000 4.891900 5.925610 5.137693 4.074389 3.358432 5.152637 2.552630 1.524897 3.161171 5.673615 5.450151 6.641405 6.396917 6.196411 0.000000 6.006485 6.673376 6.627106 6.103841 6.729753 4.297665 7.938879 7.751787 6.763324 3.793591 3.790598 1.491515 2.511946 2.513602 7.727412 0.000000 4.360396 4.772942 4.900441 3.261004 2.655424 5.289201 1.107243 2.186225 2.183260 5.662501 6.156618 7.478392 6.779285 7.195084 2.761877 8.780236 0.000000 4.858207 5.042211 5.798641 2.598856 3.340078 5.421741 1.113550 2.175811 2.134762 5.343665 6.457892 7.229345 6.318006 7.284366 3.495650 8.410114 1.766343 0.000000 5.079535 5.830346 5.864023 3.011343 3.665584 4.969837 2.174626 1.110381 2.688053 4.925634 5.561105 6.021827 5.477692 6.054853 2.171555 6.977883 3.099163 2.568143 0.000000 6.007140 6.670017 6.615718 4.123726 4.328785 6.304665 2.161845 1.109580 3.450214 6.422903 6.930550 7.699083 7.138442 7.596956 2.166544 8.712493 2.572753 2.404607 1.769040 0.000000 2.409989 3.297196 2.555246 3.171075 1.029889 3.547434 2.624466 3.331016 2.099987 4.421972 4.202462 6.051479 5.613117 5.438436 3.025256 7.466360 2.413940 3.607853 3.916179 4.234997 0.000000 2.875089 2.793489 4.256258 2.232075 3.435055 2.172151 4.599949 5.279940 3.186531 1.100448 3.423511 3.422452 2.163800 3.900738 5.824653 4.674309 5.341060 4.808622 4.854111 6.239744 4.457057 0.000000 2.841100 4.080491 2.472139 4.918622 3.784654 2.168875 5.940171 6.066513 4.757142 3.418524 1.097308 3.419993 3.894704 2.158466 5.445117 4.670557 6.249794 6.835464 5.969094 7.158274 4.064800 4.329654 0.000000 4.861272 5.077971 5.983115 4.157810 5.459291 3.407894 6.385910 6.580628 5.144623 2.152727 3.886152 2.166900 1.088751 3.420110 7.031794 2.727083 7.295950 6.584695 5.814433 7.498795 6.408193 2.479040 4.983436 0.000000 4.845219 5.889508 4.884801 6.035754 5.683644 3.410373 7.401805 7.216394 6.234879 3.888352 2.152622 2.168078 3.417190 1.088008 6.711142 2.723692 7.978343 8.174141 6.761369 8.267125 6.139667 4.988743 2.480679 4.321720 0.000000 4.095715 5.275836 4.266565 3.766942 2.798260 4.231263 2.869791 2.185666 2.918843 4.890736 4.402212 5.733241 5.600211 5.175415 1.096691 6.864440 3.158358 3.910048 2.521111 3.092792 2.548290 5.195307 4.360201 6.340460 5.668316 0.000000 5.820084 6.920912 6.007633 4.931671 4.384075 5.877075 3.503611 2.174047 4.145664 6.352400 5.996085 6.998247 6.894277 6.564186 1.097306 7.930607 3.764672 4.321738 2.527024 2.478962 4.066887 6.590159 5.981114 7.496617 6.956056 1.762564 0.000000 5.119929 6.104072 5.163797 4.655347 3.536727 5.685857 2.805377 2.185891 3.568568 6.353038 5.997058 7.457322 7.206928 6.891379 1.095806 8.617138 2.560936 3.764024 3.098423 2.561081 2.910591 6.460309 5.834511 7.893539 7.381841 1.769958 1.764210 0.000000 6.476620 7.246552 7.107928 6.219119 6.938948 4.792148 7.861287 7.476464 6.841433 4.282777 4.282714 2.143800 3.033823 3.038759 7.451740 1.101672 8.752819 8.320209 6.624145 8.365647 7.629908 5.116547 5.121436 3.147577 3.152013 6.667342 7.517581 8.408722 0.000000 6.510999 6.972874 7.270600 6.403956 7.291079 4.830037 8.420540 8.333108 7.213455 4.063875 4.556632 2.165346 2.690721 3.396243 8.472380 1.099382 9.305752 8.772643 7.511530 9.266479 8.111270 4.771642 5.508441 2.498726 3.719855 7.657703 8.720228 9.378571 1.767858 0.000000 6.505201 7.228910 6.926292 6.985267 7.358175 4.830036 8.749717 8.540435 7.553461 4.560138 4.059633 2.166311 3.395143 2.690398 8.360282 1.098980 9.527911 9.298945 7.823543 9.524466 8.023007 5.515465 4.764789 3.725195 2.491363 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74090 1.22758 0.97494 1.00626 1.15648 0.38063 1.79874 1.79930 1.80126 0.20863 0.20857 0.20669 0.73696 0.73652 0.77169 0.46485 0.42384 0.19291 1.13254 0.85901 0.96103 1.01930 1.22459 1.08394 1.10207 0.42679 0.33955 0.34903 1.13252 0.85907 0.95546 1.02055 1.23640 1.21357 0.96581 0.47003 0.44766 0.28102 1.13242 0.85925 0.96922 0.84108 1.16935 1.14005 1.11128 0.32631 0.40884 0.27335 1.15930 0.83092 0.81741 0.82538 1.00785 1.06897 1.00975 0.34490 0.37796 0.27444 1.17417 0.81392 0.74706 0.53196 0.86059 0.87955 0.95699 0.04788 0.12298 0.02241 1.17424 0.81419 0.72576 0.65130 0.87011 0.88006 0.94002 0.11690 0.10620 0.22059 1.17428 0.81431 0.72628 0.60712 0.92877 0.85726 0.87471 0.20434 0.10520 0.07914 1.17456 0.81402 0.79908 0.22023 0.87669 0.78665 0.82254 0.03657 0.06853 0.05469 1.17440 0.81396 0.76171 0.51837 0.89497 0.78341 0.92901 0.06029 0.13357 0.06393 1.17438 0.81399 0.75497 0.53961 0.86999 0.79843 0.94907 0.02463 0.14133 0.18396 1.17443 0.81399 0.76603 0.36410 0.86823 0.78472 0.92421 -0.05609 0.11152 -0.23538 1.17435 0.81403 0.75174 0.55018 0.87639 0.81908 0.93914 0.09985 0.20253 0.18177 1.17435 0.81404 0.75171 0.53970 0.88922 0.81811 0.92631 0.17526 0.18983 0.09980 1.17421 0.81438 0.72584 0.67206 0.92453 0.92776 0.87240 0.21488 0.25032 0.12295 1.17415 0.81431 0.72433 0.72625 0.89705 0.91696 0.93963 0.17107 0.20232 0.25000 0.51034 0.27252 0.50475 0.24448 0.51061 0.26071 0.51293 0.26934 0.47929 0.15629 0.50219 0.19624 0.50804 0.20732 0.51731 0.23103 0.51775 0.23287 0.51462 0.25233 0.51351 0.25608 0.51461 0.27562 0.50743 0.24903 0.51101 0.25496 0.51137 0.25639 -0.8755 5.6995 0.9314 5.8411 -78.6854 -114.1816 -104.9935 0.3484 4.9263 2.4150 20.6014 -14.8948 -5.7067 0.3484 4.9263 2.4150 7.2685 40.7324 -48.7202 -2.0008 29.9266 -4.4435 -12.8928 12.3300 -18.6186 2.7654 -3302.6742 -1543.9092 -808.9004 -132.9262 -165.5970 -35.9770 56.7259 -156.8351 70.2108 -818.7761 -683.6800 -419.4010 -7.7185 -49.8111 -31.8694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:15,16,8,7,13,14,10,11,12,6,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s4s5s7;s6;s6;;s10s12;s11s12;s8;s12;s7;s7;s8;s8;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615037 0.000000 1.627130 2.824860 0.000000 3.153510 3.340410 4.603902 0.000000 1.873440 2.854405 2.694031 2.325871 0.000000 1.883972 2.876943 2.859468 3.379608 2.978378 0.000000 4.251039 4.781964 5.110690 2.469157 2.461588 5.007550 0.000000 5.391166 5.937641 6.363554 2.948833 3.705185 5.714026 1.546612 0.000000 2.887278 3.421354 4.029678 1.263402 1.390698 3.560580 1.537669 2.554735 0.000000 2.842092 3.239305 4.139590 3.109533 3.683904 1.403115 5.241745 5.687735 3.770377 0.000000 2.810741 4.044803 3.060160 4.582845 3.815664 1.403503 5.877558 6.528084 4.579644 2.480500 0.000000 4.674003 5.443122 5.401012 5.237624 5.506843 2.791393 7.044382 7.244364 5.738891 2.470541 2.467409 0.000000 4.145415 4.602860 5.248824 4.208531 4.928364 2.401085 6.309425 6.505772 4.936879 1.411658 2.836577 1.421175 0.000000 4.126709 5.195772 4.461803 5.375967 5.027782 2.404858 6.840360 7.242482 5.572197 2.841932 1.412307 1.420396 2.446152 0.000000 5.612112 6.476111 6.450331 3.518617 4.042111 5.532499 2.577124 1.543449 3.166584 5.562797 6.068859 6.619358 6.126919 6.583765 0.000000 6.191367 6.915049 6.866355 6.522837 6.959045 4.308613 8.323811 8.337474 7.095058 3.857660 3.856275 1.517387 2.552435 2.552479 7.564976 0.000000 4.411941 5.185154 4.924948 3.342423 2.540913 5.272503 1.107031 2.195210 2.192398 5.757909 5.935678 7.367627 6.813871 6.963343 2.801125 8.659372 0.000000 4.653963 4.860930 5.532643 2.894333 3.001584 5.661475 1.108717 2.187533 2.134201 5.840861 6.650587 7.851681 7.001687 7.681788 3.525552 9.168568 1.782295 0.000000 5.526434 5.840019 6.717260 2.624151 4.058581 5.718732 2.163085 1.105376 2.717056 5.430992 6.677302 7.102254 6.200555 7.303032 2.180878 8.145696 3.089886 2.533503 0.000000 6.329797 6.826526 7.206690 3.959026 4.563955 6.781189 2.167886 1.106934 3.489088 6.786072 7.572086 8.337574 7.609637 8.308994 2.184815 9.407951 2.560306 2.443511 1.782710 0.000000 2.442815 3.496191 2.638985 3.262484 1.027344 3.712404 2.651819 4.014124 2.139145 4.601948 4.299660 6.234105 5.805471 5.573627 4.324545 7.676380 2.304343 3.134551 4.582459 4.707752 0.000000 2.961997 2.884226 4.488556 2.538284 3.624551 2.175612 4.905930 5.354399 3.440255 1.093089 3.461229 3.470733 2.197477 3.934681 5.499730 4.748177 5.587584 5.342305 4.943262 6.419465 4.624055 0.000000 2.904879 4.301370 2.545156 5.142789 3.870260 2.175334 6.060156 6.857285 4.883338 3.461221 1.094721 3.469537 3.930740 2.198954 6.400707 4.749668 5.928935 6.819967 7.156768 7.836621 4.097930 4.347467 0.000000 5.007959 5.230218 6.235587 4.556251 5.688976 3.397102 6.794789 6.822405 5.477849 2.166737 3.932314 2.181008 1.095739 3.439940 6.492074 2.756028 7.421763 7.429785 6.356574 7.903382 6.625714 2.525007 5.026418 0.000000 4.979722 6.136624 5.028766 6.377360 5.843163 3.401528 7.656789 8.038267 6.473254 3.937750 2.169659 2.180842 3.440417 1.095846 7.248742 2.757285 7.667844 8.543654 8.180902 9.073522 6.263683 5.030496 2.529242 4.347271 0.000000 4.950230 5.883574 5.857708 3.024330 3.631677 4.598271 2.855464 2.196438 2.865849 4.582027 5.099630 5.518357 5.060506 5.527582 1.105275 6.464802 3.162105 3.886097 2.530101 3.108013 4.084076 4.630670 5.529128 5.457605 6.216136 0.000000 6.612199 7.421467 7.503344 4.298177 5.109014 6.365478 3.534270 2.194736 4.150287 6.237578 6.870726 7.109981 6.626969 7.218029 1.104889 7.886147 3.817921 4.361091 2.532294 2.522010 5.427854 6.158389 7.276341 6.854482 7.849714 1.783682 0.000000 5.805379 6.843941 6.376760 4.227902 4.159044 5.841943 2.844836 2.202490 3.588566 6.112291 6.194386 7.018932 6.700400 6.774439 1.106663 7.981975 2.617779 3.821244 3.109748 2.558334 4.187882 6.172005 6.347946 7.193883 7.321711 1.791006 1.786646 0.000000 6.664056 7.488307 7.367648 6.612370 7.156452 4.801972 8.250369 8.078530 7.164315 4.332727 4.359552 2.171934 3.059260 3.097743 7.159225 1.107291 8.572766 9.157173 7.905041 9.106881 7.853287 5.170987 5.221604 3.153751 3.223418 6.087930 7.352036 7.570852 0.000000 6.680366 7.174103 7.498479 6.834433 7.528857 4.829555 8.836233 8.814141 7.561518 4.115117 4.608945 2.179858 2.725670 3.419011 8.150783 1.103752 9.281412 9.609031 8.492862 9.889545 8.325931 4.843382 5.568027 2.529718 3.737651 7.058860 8.423215 8.678530 1.779797 0.000000 6.673457 7.475099 7.121143 7.386557 7.559212 4.831558 9.087316 9.181786 7.852921 4.624106 4.102492 2.180560 3.435673 2.706758 8.356058 1.103555 9.327496 9.952814 9.070739 10.247616 8.190506 5.589316 4.823210 3.764096 2.492342 7.260990 8.714507 8.668004 1.780963 1.787823 0.000000 0.5784121 0.3072501 0.2375373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 191 191 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7615 LenP2D= 24202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.62D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1104.77648913866 -1104.57667225217 0.199816886493 -1105.18559700646 -0.608924754290 -1105.12970327711 0.055893729348 -1105.35549866425 -0.225795387136 -1105.44262530947 -0.087126645223 -1105.44599154500 -0.003366235530 -1105.44674178344 -0.000750238435 -1105.44677917664 -0.000037393204 -1105.44678697151 -0.000007794866 -1105.44660014192 0.000186829589 -1105.44660025710 -0.000000115181 -1105.44660051599 -0.000000258890 -1105.44660070413 -0.000000188139 -1105.44660073810 -0.000000033968 -1105.44660074061 -0.000000002510 -1105.44660074072 -0.000000000111 -1105.44660074076 -0.000000000044 -1105.44660074076 -0.000000000004 -1105.44660074 19 1.102856836414e+03 -5.162047894220e+03 1.670802744522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44456810e-01 2.24235315e+00 3.66449544e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 1 1 1 1 1 0.004607660 0.110626795 -0.007764715 0.031691277 -0.128370625 -0.140667799 -0.011361273 -0.052613206 0.169635475 -0.029977451 0.009489616 -0.058974517 0.043860255 0.037758194 0.004225493 -0.054410132 0.039954577 -0.016362883 0.013415954 -0.003443038 -0.006598177 0.002943013 0.011367319 -0.003927118 0.023450768 -0.017014403 0.044303668 0.011734157 -0.007535788 -0.018054523 0.008164081 -0.006345485 0.019521295 -0.006279580 0.002615388 0.001015283 0.000891934 -0.001309031 -0.000321243 -0.001820199 0.001218436 -0.002668010 -0.003895777 0.004099050 0.005112467 -0.011313913 0.007181200 -0.003199252 -0.001940076 0.000338169 0.002809906 -0.006064773 -0.001030614 0.002951726 0.001358913 -0.001731670 0.000299747 -0.000658478 -0.001561204 0.000579155 -0.006709861 -0.005736194 -0.000540190 -0.004059818 -0.000096393 0.005071485 0.001092827 -0.000895919 -0.001407622 -0.001099508 0.000745357 -0.003799782 -0.003217379 0.000817002 0.003348979 -0.005060251 -0.002821092 0.000427406 -0.000472536 0.004804106 0.001838161 0.005886444 -0.003392488 0.003010824 0.000297980 0.004140550 0.000146524 0.000448939 -0.000600773 -0.003408866 -0.001503197 -0.000657835 0.003397105 0.169635475 0.032597299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.52313863933 -1105.52315901028 -0.000020370950 -1105.52315857062 0.000000439662 -1105.52315909400 -0.000000523380 -1105.52315912438 -0.000000030385 -1105.52315913878 -0.000000014396 -1105.52315913938 -0.000000000596 -1105.52315913938 -0.000000000001 -1105.52315913939 -0.000000000008 -1105.52315913942 -0.000000000032 -1105.52315914 10 1.101020189631e+03 -5.049771794546e+03 1.616178283110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.317338 -18.776739 -18.773706 -18.753193 -14.052889 -10.023723 -9.966299 -9.944167 -9.939854 -9.936141 -9.930796 -9.928916 -9.922434 -9.910079 -9.903990 -9.887388 -7.907559 -5.927170 -5.926296 -5.924613 -0.991582 -0.962518 -0.892860 -0.841351 -0.812216 -0.738952 -0.727119 -0.704624 -0.675162 -0.646200 -0.617656 -0.578200 -0.570701 -0.540994 -0.533621 -0.499656 -0.469641 -0.448417 -0.445146 -0.431696 -0.424454 -0.409887 -0.403697 -0.402355 -0.392634 -0.385505 -0.374474 -0.360953 -0.358911 -0.352300 -0.343012 -0.338919 -0.325194 -0.309318 -0.305570 -0.297731 -0.272619 -0.260828 -0.257343 -0.253764 -0.250368 -0.244486 -0.241594 -0.219593 -0.102074 -0.082159 -0.063026 -0.046104 -0.030701 -0.003832 0.018105 0.056095 0.073919 0.081862 0.091040 0.097268 0.103074 0.122096 0.123836 0.132285 0.137696 0.142287 0.142925 0.148756 0.153863 0.163687 0.165288 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41.552818 191.608218 121.098427 29.118316 29.118664 29.117152 22.044913 15.958515 15.953332 15.956766 15.954541 15.954365 15.955016 15.954834 15.956574 15.955942 15.959035 15.957776 18.408512 17.471012 17.476794 17.477612 2.535219 2.579360 2.851640 2.216585 1.531274 1.707340 1.421496 1.625932 2.022489 1.482289 2.003189 1.467580 1.652598 1.589444 1.439689 1.473958 1.811471 1.559458 1.378007 1.600221 1.086222 1.445901 1.619895 2.031458 0.937529 1.490203 1.408438 1.419551 1.295599 1.371182 1.282497 1.483885 1.360668 1.236518 1.326615 1.101573 2.120646 1.967023 1.892375 1.757056 1.659527 2.230991 1.842893 2.344509 3.128939 2.194966 1.411523 2.253467 2.489457 2.792189 2.844362 1.416421 1.763098 1.096538 1.137650 1.233321 1.025461 1.136747 1.215852 1.101164 1.238776 1.241091 1.440470 1.249234 1.070795 1.142007 1.220845 1.311251 1.137806 1.009740 1.104047 1.295373 1.337921 1.232795 1.461722 1.101590 1.526472 1.306825 1.271007 1.356025 1.353950 1.383204 1.637399 1.575789 2.227232 1.427928 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26 27 28 29 30 31 S 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 H H H H H 1.163280 -0.497864 -0.582081 -0.231136 -0.716888 -0.157493 -0.499369 -0.371402 0.346455 -0.133628 -0.250365 0.484240 -0.409056 -0.378333 -0.699346 -0.816070 0.217138 0.250776 0.228682 0.217734 0.364424 0.301571 0.284645 0.251663 0.249377 0.233054 0.230410 0.209771 0.243540 0.234026 0.232247 0.00000 -10.02372 -9.96630 -9.94417 -9.93985 -9.93614 -9.93080 -9.92892 -9.92243 -9.91008 -9.90399 -9.88739 -7.90756 -5.92717 -5.92630 -5.92461 -0.99158 -0.96252 -0.89286 -0.84135 -0.81222 -0.73895 -0.72712 -0.70462 -0.67516 -0.64620 -0.61766 -0.57820 -0.57070 -0.54099 -0.53362 -0.49966 -0.46964 -0.44842 -0.44515 -0.43170 -0.42445 -0.40989 -0.40370 -0.40235 -0.39263 -0.38550 -0.37447 -0.36095 -0.35891 -0.35230 -0.34301 -0.33892 -0.32519 -0.30932 -0.30557 -0.29773 -0.27262 -0.26083 -0.25734 -0.25376 -0.25037 -0.24449 -0.24159 -0.21959 -0.10207 -0.08216 -0.06303 -0.04610 -0.03070 -0.00383 0.01811 0.05609 0.07392 0.08186 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191.60822 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31734 -18.77674 -18.77371 -18.75319 -14.05289 -10.02372 -9.96630 -9.94417 -9.93985 -9.93614 -9.93080 -9.92892 -9.92243 -9.91008 -9.90399 -9.88739 -7.90756 -5.92717 -5.92630 -5.92461 -0.99158 -0.96252 -0.89286 -0.84135 -0.81222 -0.73895 -0.72712 -0.70462 -0.67516 -0.64620 -0.61766 -0.57820 -0.57070 -0.54099 -0.53362 -0.49966 -0.46964 -0.44842 -0.44515 -0.43170 -0.42445 -0.40989 -0.40370 -0.40235 -0.39263 -0.38550 -0.37447 -0.36095 -0.35891 -0.35230 -0.34301 -0.33892 -0.32519 -0.30932 -0.30557 -0.29773 -0.27262 -0.26083 -0.25734 -0.25376 -0.25037 -0.24449 -0.24159 -0.21959 -0.10207 -0.08216 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22735 0.97813 1.00479 1.14735 0.58096 1.79653 1.79666 1.79687 0.20996 0.20937 0.20753 0.68613 0.69248 0.71466 0.50235 0.46036 0.24324 1.13289 0.85885 0.98435 1.01788 1.21344 1.14210 0.90027 0.47430 0.43816 0.32051 1.13286 0.85889 0.97980 1.01405 1.22550 1.11935 0.91945 0.50588 0.44121 0.34825 1.13252 0.85917 0.97293 0.86562 1.17355 1.16361 1.04130 0.37678 0.41511 0.26273 1.15945 0.83083 0.82983 0.82715 0.99313 1.01164 1.01888 0.35865 0.31707 0.30313 1.17446 0.81390 0.75225 0.57571 0.79635 0.83335 0.94144 0.05428 0.12562 -0.00081 1.17429 0.81419 0.72837 0.64843 0.86638 0.88599 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S 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 H H H H H 1.004238 -0.482756 -0.545241 -0.263331 -0.649756 -0.066541 -0.489163 -0.358370 0.354352 -0.181034 -0.257431 0.452443 -0.376940 -0.368070 -0.677827 -0.798585 0.208724 0.249535 0.238010 0.205882 0.350273 0.305092 0.292231 0.246508 0.245342 0.234079 0.219845 0.202233 0.243134 0.232746 0.230378 0.00000 -5.38583632e-01 1.95524446e+00 9.31733781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3689 4.9697 2.3682 5.6728 -77.6407 -117.3194 -104.1375 -2.3933 6.4456 -1.3682 22.0585 -17.6202 -4.4383 -2.3933 6.4456 -1.3682 -0.4337 70.0667 -19.9543 -4.0084 29.3213 13.9903 -11.9340 16.5842 -12.8493 3.7075 -3618.9440 -1998.1257 -599.6772 -200.2761 -113.3829 -96.3140 45.8428 -87.0921 16.5277 -943.9783 -727.1455 -465.8076 -21.0649 -20.9172 -50.6968 0 -1105.5231591 4.042E-9 2.175E-5 16.3999452,-13.1001624,-3.2997828,-1.7793836,4.792133,-1.0172059 C01 [X(C11H15N1O3S1)] -0.5385836 1.9552445 0.9317338 @ -0.000118742 0.000009341 -0.000070666 0.000003725 0.000003537 0.000010686 0.000005051 -0.000016271 0.000023665 0.000008885 -0.000000635 0.000016120 0.000059106 0.000064408 0.000032102 0.000068469 -0.000059248 0.000027338 -0.000006044 0.000031535 -0.000009559 -0.000017200 -0.000028037 0.000010722 -0.000002721 -0.000002847 -0.000022516 -0.000009594 0.000002373 -0.000001972 0.000012709 0.000011353 -0.000007359 -0.000001152 -0.000010807 0.000014034 0.000013465 0.000010017 0.000002770 -0.000012877 -0.000011172 -0.000004503 -0.000008786 0.000005438 -0.000006985 0.000002537 -0.000006951 0.000011589 0.000003360 -0.000002043 -0.000003485 0.000003491 0.000000722 -0.000002583 -0.000002474 0.000011177 -0.000001971 0.000005135 0.000007721 -0.000007514 0.000002053 -0.000005126 -0.000001739 -0.000004167 -0.000002923 0.000000685 0.000000127 -0.000001584 0.000001479 -0.000003213 -0.000004466 0.000002283 0.000003022 -0.000003730 0.000000870 0.000002542 0.000002155 -0.000001453 -0.000000645 0.000005041 -0.000001611 -0.000002071 0.000007059 -0.000007891 0.000001758 -0.000002464 -0.000014160 -0.000011073 -0.000015569 0.000002481 0.000005326 0.000001996 0.000009146 226.18759999999986 AuxInfo=1/0/N:15,16,8,7,13,14,10,11,12,6,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s4s5s7;s6;s6;;s10s12;s11s12;s8;s12;s7;s7;s8;s8;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000285190 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:15,16,8,7,13,14,10,11,12,6,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s4s5s7;s6;s6;;s10s12;s11s12;s8;s12;s7;s7;s8;s8;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5466.inp" -scrdir="/scratch/" chk=000285190-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 000285190 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 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000065 0.103280 0.030751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.954300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.0501527330 198 456 198 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:15,16,8,7,13,14,10,11,12,6,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s4s5s7;s6;s6;;s10s12;s11s12;s8;s12;s7;s7;s8;s8;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615037 0.000000 1.627130 2.824860 0.000000 3.153510 3.340411 4.603902 0.000000 1.873440 2.854405 2.694031 2.325870 0.000000 1.883973 2.876943 2.859468 3.379608 2.978378 0.000000 4.251040 4.781965 5.110691 2.469157 2.461589 5.007551 0.000000 5.391166 5.937641 6.363555 2.948833 3.705185 5.714027 1.546612 0.000000 2.887278 3.421355 4.029678 1.263402 1.390698 3.560581 1.537669 2.554735 0.000000 2.842092 3.239306 4.139589 3.109533 3.683904 1.403114 5.241746 5.687736 3.770378 0.000000 2.810741 4.044804 3.060159 4.582844 3.815663 1.403503 5.877558 6.528083 4.579644 2.480500 0.000000 4.674004 5.443123 5.401012 5.237624 5.506843 2.791394 7.044383 7.244365 5.738891 2.470541 2.467410 0.000000 4.145415 4.602861 5.248824 4.208531 4.928364 2.401085 6.309426 6.505772 4.936880 1.411658 2.836577 1.421174 0.000000 4.126709 5.195772 4.461803 5.375966 5.027782 2.404858 6.840360 7.242482 5.572197 2.841932 1.412308 1.420396 2.446152 0.000000 5.612112 6.476112 6.450331 3.518617 4.042111 5.532500 2.577124 1.543449 3.166584 5.562797 6.068859 6.619358 6.126920 6.583765 0.000000 6.191368 6.915050 6.866355 6.522837 6.959045 4.308613 8.323812 8.337474 7.095059 3.857660 3.856275 1.517387 2.552435 2.552479 7.564976 0.000000 4.411941 5.185153 4.924948 3.342423 2.540913 5.272504 1.107030 2.195211 2.192398 5.757910 5.935677 7.367628 6.813871 6.963343 2.801125 8.659372 0.000000 4.653963 4.860929 5.532643 2.894333 3.001584 5.661475 1.108717 2.187533 2.134201 5.840861 6.650586 7.851681 7.001687 7.681788 3.525552 9.168568 1.782295 0.000000 5.526434 5.840020 6.717260 2.624151 4.058581 5.718732 2.163085 1.105375 2.717057 5.430992 6.677302 7.102254 6.200555 7.303032 2.180878 8.145696 3.089886 2.533503 0.000000 6.329797 6.826526 7.206690 3.959026 4.563955 6.781190 2.167885 1.106934 3.489088 6.786073 7.572086 8.337575 7.609637 8.308994 2.184815 9.407951 2.560305 2.443511 1.782710 0.000000 2.442814 3.496191 2.638986 3.262484 1.027344 3.712404 2.651819 4.014125 2.139144 4.601947 4.299659 6.234106 5.805471 5.573627 4.324544 7.676380 2.304343 3.134551 4.582459 4.707752 0.000000 2.961997 2.884227 4.488556 2.538285 3.624550 2.175611 4.905931 5.354399 3.440256 1.093089 3.461229 3.470733 2.197477 3.934681 5.499730 4.748178 5.587584 5.342305 4.943263 6.419466 4.624055 0.000000 2.904879 4.301371 2.545156 5.142789 3.870260 2.175334 6.060156 6.857286 4.883339 3.461221 1.094721 3.469538 3.930740 2.198954 6.400707 4.749669 5.928935 6.819967 7.156769 7.836621 4.097929 4.347467 0.000000 5.007959 5.230219 6.235587 4.556251 5.688975 3.397102 6.794789 6.822404 5.477849 2.166737 3.932314 2.181008 1.095739 3.439940 6.492074 2.756028 7.421762 7.429784 6.356574 7.903382 6.625714 2.525007 5.026418 0.000000 4.979722 6.136624 5.028765 6.377360 5.843162 3.401528 7.656790 8.038267 6.473255 3.937749 2.169659 2.180842 3.440417 1.095847 7.248743 2.757286 7.667844 8.543653 8.180903 9.073522 6.263682 5.030496 2.529242 4.347271 0.000000 4.950230 5.883574 5.857707 3.024330 3.631677 4.598271 2.855464 2.196438 2.865849 4.582027 5.099629 5.518357 5.060505 5.527581 1.105276 6.464802 3.162105 3.886097 2.530101 3.108013 4.084075 4.630670 5.529128 5.457604 6.216136 0.000000 6.612199 7.421467 7.503344 4.298176 5.109014 6.365478 3.534269 2.194735 4.150287 6.237579 6.870726 7.109982 6.626969 7.218029 1.104890 7.886147 3.817921 4.361091 2.532294 2.522010 5.427854 6.158389 7.276341 6.854482 7.849714 1.783682 0.000000 5.805380 6.843941 6.376761 4.227901 4.159045 5.841944 2.844836 2.202491 3.588566 6.112292 6.194386 7.018932 6.700400 6.774439 1.106662 7.981975 2.617779 3.821244 3.109748 2.558334 4.187883 6.172005 6.347947 7.193882 7.321711 1.791006 1.786645 0.000000 6.664056 7.488307 7.367647 6.612369 7.156451 4.801972 8.250369 8.078530 7.164315 4.332726 4.359551 2.171933 3.059259 3.097742 7.159225 1.107290 8.572766 9.157173 7.905041 9.106881 7.853287 5.170986 5.221604 3.153750 3.223419 6.087930 7.352036 7.570852 0.000000 6.680366 7.174103 7.498478 6.834433 7.528857 4.829555 8.836233 8.814141 7.561518 4.115117 4.608945 2.179857 2.725669 3.419010 8.150783 1.103751 9.281412 9.609030 8.492862 9.889544 8.325930 4.843382 5.568027 2.529718 3.737651 7.058859 8.423214 8.678530 1.779796 0.000000 6.673457 7.475100 7.121143 7.386557 7.559212 4.831558 9.087317 9.181787 7.852922 4.624106 4.102492 2.180560 3.435673 2.706758 8.356059 1.103555 9.327496 9.952814 9.070740 10.247616 8.190506 5.589316 4.823210 3.764096 2.492342 7.260990 8.714508 8.668004 1.780963 1.787824 0.000000 C11H15NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:15,16,8,7,13,14,10,11,12,6,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s4s5s7;s6;s6;;s10s12;s11s12;s8;s12;s7;s7;s8;s8;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5784120 0.3072501 0.2375373 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= 8515 NPrTT= 42575 LenC2= 7615 LenP2D= 24202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.62D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1104.79071369013 -1103.94724337857 0.843470311564 -1104.83396892103 -0.886725542460 -1104.53443367905 0.299535241976 -1105.50676109094 -0.972327411883 -1105.48117192132 0.025589169613 -1105.50394600642 -0.022774085099 -1105.52028199973 -0.016335993308 -1105.52304224992 -0.002760250194 -1105.52314448343 -0.000102233509 -1105.52315483921 -0.000010355773 -1105.52313832134 0.000016517866 -1105.52313812325 0.000000198090 -1105.52313845265 -0.000000329396 -1105.52313865935 -0.000000206700 -1105.52313875295 -0.000000093599 -1105.52313876353 -0.000000010582 -1105.52313876498 -0.000000001450 -1105.52313876503 -0.000000000054 -1105.52313876510 -0.000000000071 -1105.52313876510 -0.000000000001 -1105.52313877 21 1.101020228995e+03 -5.049771792653e+03 1.616178272160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023974. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 3.05D+02 6.54D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 2.38D+02 2.69D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 6.70D-01 1.72D-01. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 4.67D-04 1.97D-03. 64 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 4.85D-08 3.07D-05. 7 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 5.66D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 1.33D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.035 19.476 156.007 -8.174 13.219 140.134 294.734 41.681 290.215 -23.743 51.818 355.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1763.400S 2018-03-27T12:51:00.000+02:00 -88.31734 -18.77673 -18.77371 -18.75320 -14.05288 -10.02371 -9.96630 -9.94417 -9.93985 -9.93615 -9.93080 -9.92892 -9.92243 -9.91008 -9.90399 -9.88739 -7.90756 -5.92717 -5.92629 -5.92461 -0.99158 -0.96252 -0.89286 -0.84135 -0.81222 -0.73895 -0.72712 -0.70462 -0.67516 -0.64620 -0.61766 -0.57820 -0.57070 -0.54100 -0.53362 -0.49966 -0.46964 -0.44841 -0.44515 -0.43170 -0.42445 -0.40989 -0.40370 -0.40235 -0.39263 -0.38551 -0.37448 -0.36095 -0.35891 -0.35230 -0.34301 -0.33892 -0.32520 -0.30932 -0.30557 -0.29774 -0.27262 -0.26083 -0.25734 -0.25376 -0.25037 -0.24449 -0.24159 -0.21960 -0.10207 -0.08217 -0.06303 -0.04611 -0.03070 -0.00382 0.01810 0.05610 0.07392 0.08187 0.09104 0.09727 0.10308 0.12209 0.12383 0.13228 0.13769 0.14229 0.14294 0.14877 0.15390 0.16368 0.16529 0.17095 0.18575 0.18764 0.19604 0.19806 0.20643 0.22375 0.23278 0.24702 0.25470 0.26197 0.27143 0.28023 0.28742 0.29641 0.29880 0.31252 0.31915 0.32196 0.33232 0.33957 0.34630 0.35018 0.36057 0.37457 0.37668 0.38043 0.38784 0.39272 0.39839 0.40155 0.40660 0.42330 0.42996 0.45829 0.46801 0.47126 0.47969 0.49094 0.50820 0.52544 0.55853 0.56134 0.59088 0.59893 0.60122 0.60762 0.63432 0.64228 0.65981 0.67812 0.70352 0.72103 0.74187 0.74775 0.77191 0.77744 0.80284 0.82366 0.84224 0.87575 0.87718 0.88474 0.90824 0.92658 0.93824 0.94764 0.96891 0.98694 0.99398 1.01629 1.02786 1.03441 1.05270 1.06655 1.07680 1.08445 1.09693 1.10765 1.14654 1.17272 1.20439 1.22716 1.25555 1.31411 1.32818 1.34111 1.41515 1.44084 1.57216 1.71052 5.04932 5.07999 5.12718 7.36875 22.27016 22.38638 22.50774 22.53494 22.54970 22.59163 22.61731 22.63349 22.64483 22.67971 22.75740 31.45008 41.42044 41.44514 41.55281 191.60822 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S 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 H H H H H 1.004478 -0.482830 -0.545243 -0.263424 -0.649927 -0.066807 -0.489225 -0.358306 0.354694 -0.180966 -0.257327 0.452548 -0.376975 -0.368172 -0.677928 -0.798575 0.208713 0.249520 0.237996 0.205893 0.350272 0.305095 0.292186 0.246523 0.245342 0.234097 0.219864 0.202257 0.243117 0.232742 0.230367 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 S O O O N C C C C C C C C C C C 1.004478 -0.482830 -0.545243 -0.263424 -0.299656 -0.066807 -0.030992 0.085583 0.354694 0.124130 0.034859 0.452548 -0.130451 -0.122830 -0.021710 -0.092348 0.00000 2.75165482e-01 1.93253161e+00 -1.08260038e+00 1.91034988e+02 1.94763398e+01 1.56006599e+02 -8.17357422e+00 1.32193293e+01 1.40133876e+02 -12.6019 -8.5740 -3.6875 -0.0014 -0.0011 -0.0003 10.9834 16.3332 31.2577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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