Gaussian 09 GINC-KIMIK2076 CBGUSER 000232605 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:17,14,16,13,11,12,7,8,9,6,5,10,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s2s6;s5;s8s10;s9s11;s8;s1s3s9;s1;s16;s4;s7;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-629.inp" -scrdir="/scratch/" chk=000232605.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232605 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 14 16 16 16 17 17 17 15 16 10 15 5 8 18 6 11 7 10 9 19 12 14 13 15 12 13 20 21 22 23 24 25 17 26 27 28 29 30 1.3736 1.4721 1.2168 1.2136 1.4075 1.4151 1.0174 1.4126 1.4193 1.4048 1.4879 1.396 1.1009 1.3545 1.4918 1.4155 1.4756 1.4666 1.3836 1.0867 1.0894 1.0964 1.1007 1.1007 1.1033 1.5127 1.1035 1.1034 1.0962 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 8 4 4 6 5 5 7 6 6 9 4 4 12 7 7 13 2 2 6 5 5 13 8 8 10 9 9 11 8 8 8 23 23 24 1 1 3 1 1 1 17 17 26 16 16 16 28 28 29 1 4 4 4 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 8 18 18 6 11 11 7 10 10 9 19 19 12 14 14 13 15 15 6 12 12 13 20 20 10 21 21 11 22 22 23 24 25 24 25 25 3 9 9 17 26 27 26 27 27 28 29 30 29 30 30 116.7224 121.0244 119.2682 119.7074 119.7102 119.5037 120.7861 119.1044 120.8473 120.0483 120.2071 119.0762 120.7166 120.6 114.9554 124.4446 120.2052 121.9093 117.8855 122.0404 123.1402 114.8193 119.0922 120.6302 120.2776 122.9988 121.9104 115.0908 120.6049 118.7368 120.6582 112.3 112.3031 111.4869 107.8965 106.2344 106.2342 121.3109 110.8428 127.8463 103.5747 107.6688 107.5246 113.7798 113.776 109.9598 111.2939 111.4295 111.4339 108.0271 108.0297 106.4109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 8 8 18 18 5 5 18 18 4 4 11 11 4 4 6 6 5 5 10 10 5 5 7 7 6 6 19 19 4 4 14 14 4 4 4 12 12 12 7 7 15 15 7 7 13 13 2 2 6 6 5 5 20 20 1 1 1 26 26 26 27 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 3 9 17 26 27 6 11 6 11 12 14 12 14 7 10 7 10 13 20 13 20 9 19 9 19 2 12 2 12 13 15 13 15 10 21 10 21 23 24 25 23 24 25 11 22 11 22 1 3 1 3 8 21 8 21 9 22 9 22 28 29 30 28 29 30 28 29 30 0.0281 -179.9722 -178.8763 -58.0618 60.3812 0.0085 -179.9887 -179.9789 0.0239 -0.007 179.9932 179.9804 -0.0194 -179.9941 -0.0001 0.0031 179.9971 179.9909 -0.0131 -0.0063 179.9897 0.0051 -179.994 -179.9889 0.012 179.9895 -0.0091 -0.0167 179.9848 -0.01 179.9942 179.989 -0.0067 -0.0033 179.9953 179.9965 -0.0049 60.9441 -60.8743 -179.9661 -119.0557 119.1259 0.0341 0.0068 -179.9933 -179.9972 0.0026 -0.0309 179.9687 179.9732 -0.0271 -179.9876 0.0138 0.0109 -179.9878 0.0013 -179.9985 -179.9947 0.0055 -179.8923 -59.2427 59.4518 63.518 -175.8324 -57.1379 -63.4771 57.1725 175.867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 161 180 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= 8256 NPrTT= 42591 LenC2= 7240 LenP2D= 23873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00596 0.00708 0.00874 0.01064 0.01088 0.01260 0.01539 0.01566 0.01629 0.01671 0.01727 0.01846 0.01915 0.01982 0.02040 0.02052 0.02076 0.02090 0.02151 0.02192 0.05301 0.05398 0.05737 0.05829 0.05999 0.07180 0.07352 0.11154 0.13494 0.14661 0.15437 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16032 0.16158 0.21173 0.21894 0.22490 0.23264 0.23613 0.24132 0.24318 0.24875 0.25000 0.25000 0.25046 0.25849 0.27196 0.31023 0.31730 0.33010 0.33299 0.33319 0.33334 0.33607 0.33611 0.33654 0.33757 0.33999 0.34064 0.34105 0.34160 0.34884 0.35159 0.35367 0.38569 0.39163 0.40366 0.40682 0.42711 0.43041 0.44129 0.44718 0.45678 0.47282 0.48515 0.52017 0.73118 0.96555 RFO step: Lambda=-3.17895902D-07. 1 2 0.00089455 0.00000054 0.00000040 0.00000007 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 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 2.63550 2.82313 2.41664 2.37937 2.64310 2.63814 1.93068 2.70100 2.69135 2.67392 2.82581 2.66309 2.06699 2.61389 2.85550 2.69707 2.81476 2.76720 2.64215 2.07267 2.06513 2.06881 2.09187 2.09189 2.07896 2.88176 2.08853 2.08863 2.08889 2.08477 2.08475 2.02353 2.14318 2.06502 2.07499 2.07733 2.10396 2.10190 2.07540 2.10510 2.10269 2.10885 2.05960 2.11473 2.09269 2.02223 2.16826 2.08770 2.14211 2.05338 2.13015 2.14625 2.00678 2.08825 2.09559 2.09934 2.14129 2.08988 2.05201 2.10427 2.06449 2.11443 1.94441 1.94455 1.92553 1.88097 1.88290 1.88305 2.14531 1.95935 2.17852 1.86261 1.88988 1.88971 1.96670 1.96616 1.88602 1.91455 1.93657 1.93642 1.89197 1.89209 1.89107 -0.00093 3.13963 -3.13307 -1.01153 1.02932 0.00022 3.14157 -3.14083 0.00052 0.00042 -3.14113 3.14147 -0.00008 3.14084 -0.00079 -0.00052 3.14104 -3.14105 0.00024 0.00030 -3.14159 0.00023 -3.14148 -3.14133 0.00014 -3.14081 0.00070 0.00075 -3.14092 0.00026 -3.14109 -3.14120 0.00063 -0.00048 3.14124 3.14106 -0.00040 1.05032 -1.05091 3.14115 -2.09123 2.09073 -0.00040 -0.00049 3.14143 3.14087 -0.00039 0.00316 -3.13949 -3.13819 0.00234 3.14144 -0.00027 -0.00007 3.14140 0.00021 3.14146 -3.14108 0.00017 -3.14150 -1.05154 1.05168 1.06960 -3.12363 -1.02041 -1.06992 1.02004 3.12326 -0.00015 0.00008 -0.00016 -0.00011 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00007 0.00004 -0.00001 -0.00004 -0.00005 0.00002 0.00020 0.00013 0.00007 0.00001 0.00003 0.00000 0.00002 0.00002 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00005 -0.00001 0.00005 0.00002 -0.00006 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00009 -0.00030 -0.00012 -0.00001 0.00008 -0.00002 -0.00005 0.00008 0.00005 0.00026 0.00004 -0.00002 -0.00008 -0.00003 0.00003 0.00015 0.00035 0.00006 0.00002 0.00005 0.00001 0.00003 0.00003 0.00005 -0.00005 0.00001 0.00001 -0.00002 0.00007 0.00007 -0.00010 0.00000 0.00004 -0.00005 0.00006 -0.00005 0.00000 0.00000 0.00007 -0.00008 0.00003 0.00006 -0.00009 -0.00003 -0.00011 0.00014 -0.00003 0.00009 -0.00006 0.00019 0.00005 -0.00024 0.00000 -0.00001 0.00002 0.00014 0.00013 -0.00026 0.00001 0.00004 -0.00004 0.00003 0.00002 0.00008 0.00000 -0.00007 -0.00007 0.00021 -0.00025 0.00003 -0.00012 0.00010 0.00010 -0.00004 -0.00005 0.00002 0.00005 -0.00002 -0.00002 0.00002 0.00002 -0.00005 -0.00019 0.00020 0.00021 0.00015 0.00028 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00023 0.00017 -0.00022 0.00017 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00007 -0.00002 0.00000 0.00004 -0.00005 0.00004 0.00008 -0.00001 -0.00046 0.00024 -0.00003 -0.00011 0.00010 -0.00003 -0.00002 -0.00008 -0.00007 0.00001 -0.00002 0.00004 -0.00001 -0.00006 -0.00017 -0.00001 0.00042 0.00006 0.00006 -0.00001 0.00004 0.00001 0.00003 0.00003 0.00008 0.00005 -0.00002 -0.00005 0.00000 0.00004 0.00004 0.00024 -0.00004 -0.00002 0.00006 0.00003 -0.00015 0.00012 -0.00004 0.00001 0.00003 0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00003 -0.00009 0.00008 0.00001 0.00002 0.00002 -0.00004 -0.00012 0.00008 0.00004 0.00004 0.00010 -0.00014 0.00010 -0.00006 -0.00004 0.00009 0.00007 0.00012 0.00000 -0.00014 -0.00015 -0.00015 0.00029 -0.00014 0.00005 -0.00012 -0.00002 -0.00003 0.00005 0.00006 0.00047 -0.00005 -0.00007 -0.00008 -0.00009 -0.00019 0.00000 0.00008 -0.00167 -0.00174 -0.00175 -0.00005 -0.00006 -0.00001 -0.00002 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00021 0.00014 -0.00024 0.00011 0.00000 0.00000 0.00001 0.00002 0.00007 0.00004 0.00008 0.00005 -0.00010 -0.00021 -0.00015 -0.00011 -0.00021 -0.00015 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00003 -0.00004 0.00004 0.00019 0.00022 -0.00015 -0.00013 -0.00002 -0.00001 0.00000 0.00001 -0.00032 -0.00015 -0.00047 -0.00019 -0.00002 -0.00034 -0.00028 -0.00011 -0.00043 -0.00034 0.00015 -0.00033 -0.00023 0.00010 0.00005 -0.00004 -0.00013 0.00001 0.00005 0.00025 0.00008 -0.00003 -0.00015 -0.00020 0.00002 0.00057 0.00041 0.00012 0.00001 0.00009 0.00002 0.00006 0.00006 0.00013 0.00000 -0.00001 -0.00004 -0.00002 0.00011 0.00011 0.00014 -0.00004 0.00003 0.00001 0.00009 -0.00020 0.00012 -0.00004 0.00008 -0.00004 0.00007 0.00007 -0.00014 -0.00003 -0.00015 0.00017 -0.00013 0.00017 -0.00004 0.00021 0.00007 -0.00028 -0.00012 0.00007 0.00006 0.00018 0.00023 -0.00041 0.00010 -0.00002 -0.00008 0.00011 0.00010 0.00020 -0.00001 -0.00021 -0.00022 0.00006 0.00004 -0.00010 -0.00006 -0.00002 0.00007 -0.00007 0.00001 0.00008 0.00053 -0.00008 -0.00010 -0.00006 -0.00007 -0.00023 -0.00019 0.00027 -0.00146 -0.00159 -0.00147 -0.00005 -0.00006 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00021 0.00012 -0.00024 0.00009 0.00001 0.00002 0.00001 0.00002 0.00006 0.00004 0.00007 0.00005 -0.00007 -0.00021 -0.00013 -0.00008 -0.00021 -0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00028 0.00020 -0.00026 0.00021 0.00020 0.00022 -0.00014 -0.00012 -0.00001 -0.00002 0.00001 0.00000 -0.00030 -0.00009 -0.00050 -0.00019 0.00002 -0.00039 -0.00025 -0.00003 -0.00044 2.63516 2.82327 2.41630 2.37914 2.64319 2.63819 1.93064 2.70087 2.69136 2.67398 2.82606 2.66316 2.06696 2.61374 2.85530 2.69709 2.81532 2.76760 2.64227 2.07268 2.06522 2.06883 2.09193 2.09195 2.07909 2.88175 2.08852 2.08859 2.08887 2.08488 2.08485 2.02367 2.14314 2.06505 2.07500 2.07741 2.10376 2.10201 2.07535 2.10518 2.10265 2.10892 2.05968 2.11459 2.09266 2.02209 2.16843 2.08758 2.14227 2.05333 2.13036 2.14632 2.00650 2.08813 2.09565 2.09940 2.14147 2.09011 2.05161 2.10437 2.06447 2.11435 1.94452 1.94465 1.92573 1.88097 1.88269 1.88284 2.14537 1.95939 2.17842 1.86255 1.88986 1.88979 1.96663 1.96617 1.88610 1.91507 1.93650 1.93633 1.89191 1.89202 1.89083 -0.00112 3.13990 -3.13453 -1.01313 1.02785 0.00017 3.14152 -3.14084 0.00050 0.00045 -3.14110 3.14146 -0.00009 3.14083 -0.00082 -0.00052 3.14102 -3.14103 0.00024 0.00031 3.14158 0.00023 -3.14149 -3.14131 0.00016 -3.14102 0.00083 0.00051 -3.14083 0.00027 -3.14107 -3.14119 0.00065 -0.00042 3.14128 3.14113 -0.00035 1.05024 -1.05112 3.14102 -2.09131 2.09052 -0.00053 -0.00049 3.14144 3.14087 -0.00039 0.00289 -3.13928 -3.13845 0.00256 -3.14154 -0.00005 -0.00021 3.14128 0.00020 3.14144 -3.14108 0.00017 3.14138 -1.05163 1.05118 1.06940 -3.12361 -1.02080 -1.07017 1.02001 3.12282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000035 0.003791 0.000895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.132564e-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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 14 16 16 16 17 17 17 15 16 10 15 5 8 18 6 11 7 10 9 19 12 14 13 15 12 13 20 21 22 23 24 25 17 26 27 28 29 30 1.3946 1.4939 1.2788 1.2591 1.3987 1.396 1.0217 1.4293 1.4242 1.415 1.4954 1.4092 1.0938 1.3832 1.5111 1.4272 1.4895 1.4643 1.3982 1.0968 1.0928 1.0948 1.107 1.107 1.1001 1.525 1.1052 1.1053 1.1054 1.1032 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 15 5 5 8 4 4 6 5 5 7 6 6 9 4 4 12 7 7 13 2 2 6 5 5 13 8 8 10 9 9 11 8 8 8 23 23 24 1 1 3 1 1 1 17 17 26 16 16 16 28 28 29 1 4 4 4 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 8 18 18 6 11 11 7 10 10 9 19 19 12 14 14 13 15 15 6 12 12 13 20 20 10 21 21 11 22 22 23 24 25 24 25 25 3 9 9 17 26 27 26 27 27 28 29 30 29 30 30 115.9395 122.7952 118.3169 118.8879 119.0221 120.548 120.4299 118.9115 120.6132 120.4753 120.8281 118.0066 121.1653 119.9025 115.8654 124.2321 119.6166 122.7336 117.6498 122.0488 122.9713 114.9799 119.6482 120.0684 120.2834 122.6871 119.7413 117.5716 120.5657 118.2864 121.1479 111.4062 111.4147 110.3245 107.7719 107.8822 107.8911 122.9173 112.2625 124.8201 106.7199 108.2819 108.2727 112.6839 112.6528 108.0612 109.6955 110.9574 110.949 108.402 108.4085 108.3501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 16 16 15 15 15 8 8 18 18 5 5 18 18 4 4 11 11 4 4 6 6 5 5 10 10 5 5 7 7 6 6 19 19 4 4 14 14 4 4 4 12 12 12 7 7 15 15 7 7 13 13 2 2 6 6 5 5 20 20 1 1 1 26 26 26 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 3 9 17 26 27 6 11 6 11 12 14 12 14 7 10 7 10 13 20 13 20 9 19 9 19 2 12 2 12 13 15 13 15 10 21 10 21 23 24 25 23 24 25 11 22 11 22 1 3 1 3 8 21 8 21 9 22 9 22 28 29 30 28 29 30 28 29 -0.0534 179.8873 -179.5115 -57.9566 58.9757 0.0125 179.999 -179.9566 0.0299 0.024 -179.9734 179.993 -0.0044 179.9567 -0.045 -0.0298 179.9686 -179.969 0.0138 0.0173 180.0 0.0134 -179.9936 -179.9849 0.0081 -179.9553 0.0402 0.043 -179.9615 0.0151 -179.9709 -179.9777 0.0363 -0.0276 179.9798 179.9696 -0.023 60.1786 -60.2127 179.9747 -119.8187 119.79 -0.0226 -0.0281 179.9908 179.9587 -0.0224 0.1813 -179.8793 -179.8051 0.1343 -180.0085 -0.0157 -0.004 179.9888 0.0118 179.9924 -179.9709 0.0097 180.0053 -60.2488 60.2566 61.2834 -178.9707 -58.4653 -61.3019 58.444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,14,16,13,11,12,7,8,9,6,5,10,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s2s6;s5;s8s10;s9s11;s8;s1s3s9;s1;s16;s4;s7;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.884024 0.000000 2.256584 6.411869 0.000000 6.331433 4.090341 6.467300 0.000000 4.956759 3.633577 5.083592 1.407464 0.000000 4.108867 2.369689 4.842197 2.438638 1.412558 0.000000 2.704066 2.842888 3.653029 3.715530 2.428842 1.404823 0.000000 6.945716 3.588430 7.462007 1.415146 2.456974 2.836952 4.241661 0.000000 2.346617 4.237111 2.418206 4.201878 2.794415 2.428145 1.396034 5.078610 0.000000 5.017186 1.216758 6.149019 2.873584 2.522832 1.487939 2.506159 2.479745 3.789143 0.000000 4.778098 4.829327 4.279327 2.441904 1.419291 2.462110 2.822320 3.746232 2.431506 3.828183 0.000000 6.415735 2.362729 7.331529 2.405953 2.830319 2.489342 3.790400 1.354458 4.916607 1.466586 4.248824 0.000000 3.650158 5.055107 2.897106 3.698825 2.416243 2.815008 2.437422 4.873068 1.415534 4.302946 1.383576 5.095113 0.000000 8.430455 4.880916 8.848268 2.451459 3.770888 4.323805 5.727285 1.491832 6.501188 3.877482 4.888893 2.519104 6.141810 0.000000 1.373601 5.213186 1.213586 5.676634 4.269279 3.794107 2.510802 6.531126 1.475622 5.016746 3.757957 6.267359 2.476910 7.967719 0.000000 1.472143 6.172415 2.680716 7.793702 6.410014 5.578471 4.174124 8.415378 3.716745 6.428086 6.125491 7.850294 4.893630 9.901333 2.423337 0.000000 2.345406 6.045771 4.139695 8.421557 7.108401 6.044645 4.706127 8.818744 4.668187 6.577471 7.090488 8.043035 5.995350 10.307163 3.640387 1.512725 0.000000 7.031297 5.107659 6.880981 1.017376 2.101460 3.355034 4.526093 2.112978 4.782007 3.890911 2.626947 3.317574 4.001653 2.591523 6.228743 8.468665 9.208925 0.000000 2.365449 2.537210 3.968976 4.600564 3.424137 2.165352 1.100917 4.881306 2.175092 2.704589 3.923233 4.149828 3.440899 6.368392 2.755416 3.732194 3.939269 5.485032 0.000000 5.749095 5.782651 4.946911 2.681806 2.183306 3.447373 3.908990 4.093856 3.418413 4.704036 1.086670 4.870380 2.147376 4.972313 4.623775 7.036087 8.084026 2.432911 5.009903 0.000000 7.171459 2.593924 8.273850 3.408458 3.919138 3.461253 4.657865 2.140357 5.877344 2.166230 5.337945 1.089360 6.154401 2.790854 7.166216 8.562037 8.592856 4.239986 4.829961 5.946472 0.000000 3.999864 6.126847 2.579623 4.597186 3.420278 3.911059 3.419879 5.856850 2.167514 5.398967 2.159478 6.166514 1.096381 7.047003 2.655058 5.013225 6.295166 4.728850 4.332877 2.490531 7.233976 0.000000 8.863675 5.548078 9.137302 2.774336 4.114491 4.819554 6.191856 2.164076 6.855873 4.519434 5.078833 3.247823 6.374235 1.100684 8.320437 10.329358 10.799709 2.662755 6.893081 5.021343 3.551565 7.209288 0.000000 8.863271 5.548621 9.136795 2.773881 4.114103 4.819500 6.191721 2.164114 6.855449 4.519767 5.078166 3.248232 6.373600 1.100683 8.319980 10.328821 10.804019 2.662135 6.893137 5.020522 3.552195 7.208530 1.779774 0.000000 8.978156 4.933009 9.612390 3.398480 4.603950 4.897611 6.289366 2.156067 7.217916 4.128517 5.831642 2.663586 7.015803 1.103304 8.656719 10.435112 10.698003 3.672120 6.782045 6.010141 2.477012 7.973371 1.762893 1.762891 0.000000 2.090726 6.782369 2.619618 8.139646 6.749828 6.031939 4.651288 8.841114 4.027362 6.964898 6.337010 8.352907 5.056892 10.310733 2.669339 1.103530 2.202804 8.754964 4.331164 7.178834 9.102879 5.033476 10.633810 10.781519 10.889888 0.000000 2.088778 6.765807 2.649457 8.140020 6.751550 6.027351 4.647244 8.836047 4.034327 6.953672 6.346413 8.342938 5.070196 10.306031 2.683796 1.103418 2.202670 8.758631 4.319778 7.191372 9.089633 5.054099 10.781088 10.628406 10.881837 1.807382 0.000000 3.332441 7.091320 4.832376 9.508284 8.184634 7.138965 5.793185 9.914767 5.678363 7.662013 8.109340 9.128378 6.960734 11.402941 4.534297 2.166642 1.096186 10.282970 5.034736 9.077763 9.655507 7.164031 11.892581 11.896528 11.786186 2.587040 2.586667 0.000000 2.589288 5.616184 4.555847 8.232719 6.974480 5.834629 4.574283 8.529463 4.733579 6.229738 7.089263 7.684267 6.095415 10.002535 3.904542 2.170732 1.099345 9.061370 3.717424 8.111659 8.170613 6.503103 10.592859 10.450356 10.335272 3.113664 2.551956 1.776528 0.000000 2.591114 5.636132 4.539194 8.232882 6.973362 5.839767 4.578780 8.535117 4.728216 6.242478 7.081521 7.695352 6.085046 10.007799 3.895175 2.170761 1.099311 9.058431 3.730813 8.101278 8.185502 6.487846 10.447376 10.602582 10.344077 2.551916 3.113554 1.776530 1.760659 0.000000 1.0404269 0.2398542 0.1956449 -9.97652 -9.97405 -9.96842 -9.94929 -9.92358 -9.92230 -9.92195 -9.92067 -9.91796 -9.91485 -9.90090 -9.88522 -1.02021 -0.95352 -0.93639 -0.90888 -0.80029 -0.74663 -0.72192 -0.70806 -0.68692 -0.66607 -0.60793 -0.58241 -0.56962 -0.56523 -0.51949 -0.50771 -0.48862 -0.48195 -0.43849 -0.43707 -0.41886 -0.41711 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0.2679 -0.4549 85.1090 51.1952 34.8913 26.3356 -29.3314 7.4172 -4.9655 -0.4274 14.0897 -1.3220 -4732.9547 -1367.4263 -130.4162 186.9167 -10.1029 49.4545 -25.3138 -9.7788 -19.9003 -1134.3372 -953.1241 -250.6004 -1.2380 -3.7338 -15.8316 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 0 218.1439999999999 AuxInfo=1/0/N:17,14,16,13,11,12,7,8,9,6,5,10,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s2s6;s5;s8s10;s9s11;s8;s1s3s9;s1;s16;s4;s7;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.986596 0.000000 2.332150 6.521026 0.000000 6.412839 4.148901 6.487355 0.000000 5.048617 3.711506 5.113287 1.398666 0.000000 4.196857 2.429196 4.893186 2.436993 1.429310 0.000000 2.781889 2.894762 3.707859 3.722202 2.449617 1.414979 0.000000 7.045556 3.668334 7.498883 1.396042 2.453650 2.849262 4.263851 0.000000 2.395343 4.303222 2.438389 4.227068 2.828476 2.455992 1.409244 5.111348 0.000000 5.116891 1.278829 6.219970 2.870075 2.540835 1.495357 2.526753 2.499057 3.824759 0.000000 4.849164 4.903882 4.277795 2.451430 1.424203 2.476551 2.834749 3.747943 2.453849 3.847802 0.000000 6.512644 2.412041 7.388957 2.405728 2.843273 2.495958 3.808303 1.383210 4.951101 1.464338 4.267020 0.000000 3.702847 5.131331 2.880031 3.720899 2.439935 2.839813 2.451714 4.893394 1.427227 4.335166 1.398167 5.126185 0.000000 8.549169 4.970445 8.897099 2.464311 3.786867 4.355949 5.768919 1.511064 6.553145 3.912032 4.908303 2.558938 6.179946 0.000000 1.394647 5.287787 1.259107 5.715526 4.316868 3.838426 2.544539 6.580211 1.489505 5.071102 3.791153 6.318752 2.495733 8.035156 0.000000 1.493934 6.317580 2.747336 7.889713 6.514164 5.690362 4.275486 8.539299 3.772734 6.564684 6.197136 7.980791 4.942067 10.043098 2.449413 0.000000 2.422431 6.315016 4.237802 8.634901 7.323939 6.273418 4.913474 9.076159 4.805572 6.846157 7.255951 8.308286 6.123398 10.585190 3.719467 1.524959 0.000000 7.107777 5.170525 6.884516 1.021672 2.087042 3.355408 4.532238 2.090653 4.803424 3.891710 2.627599 3.321950 4.016761 2.590919 6.262633 8.553877 9.408268 0.000000 2.460299 2.553824 4.055261 4.590543 3.431755 2.156873 1.093804 4.890198 2.185816 2.706346 3.928403 4.148633 3.453085 6.396271 2.798736 3.869221 4.193302 5.476722 0.000000 5.826143 5.865842 4.938952 2.696740 2.190125 3.469422 3.931554 4.091360 3.449891 4.728821 1.096808 4.892017 2.168985 4.982030 4.664250 7.108027 8.246777 2.434421 5.025183 0.000000 7.303193 2.668153 8.361841 3.395994 3.936044 3.488611 4.704378 2.146459 5.934572 2.195432 5.359640 1.092819 6.198225 2.791599 7.245577 8.735631 8.911590 4.225383 4.866500 5.963470 0.000000 4.031977 6.199345 2.527967 4.622699 3.442751 3.934168 3.431475 5.875881 2.171714 5.429505 2.176432 6.196966 1.094766 7.083559 2.661078 5.031419 6.376490 4.748945 4.345043 2.517550 7.275650 0.000000 8.965760 5.635564 9.162122 2.779153 4.115725 4.841040 6.220619 2.174786 6.891753 4.548893 5.080724 3.285639 6.394126 1.106970 8.370417 10.450479 11.057720 2.651775 6.910286 5.011322 3.558090 7.226971 0.000000 8.968175 5.635666 9.163162 2.779528 4.116290 4.841732 6.221636 2.174899 6.892878 4.549165 5.081342 3.285586 6.395002 1.106979 8.371853 10.453469 11.063416 2.652355 6.911337 5.011790 3.557697 7.227869 1.788529 0.000000 9.077096 4.988527 9.650390 3.390468 4.601315 4.905103 6.308505 2.156022 7.249523 4.135744 5.835379 2.673648 7.036874 1.100139 8.705055 10.563577 10.967705 3.661456 6.786861 6.008989 2.449621 7.993938 1.784260 1.784367 0.000000 2.118770 6.926851 2.679897 8.226229 6.844744 6.137483 4.748133 8.954086 4.080384 7.095459 6.399450 8.475991 5.097924 10.440241 2.698778 1.105202 2.201568 8.829088 4.463543 7.239558 9.268006 5.044080 10.741928 10.891868 11.007255 0.000000 2.118689 6.920164 2.692941 8.231179 6.849722 6.138369 4.748226 8.956328 4.085949 7.092789 6.408200 8.474900 5.107743 10.443316 2.706038 1.105254 2.201225 8.836164 4.458745 7.250320 9.265203 5.057307 10.894010 10.748225 11.008619 1.788990 0.000000 3.394793 7.396779 4.877725 9.710826 8.384312 7.366210 5.994165 10.177023 5.788918 7.950488 8.241937 9.413027 7.049272 11.686716 4.580577 2.164168 1.105396 10.463400 5.297480 9.200362 10.006999 7.193163 12.150947 12.156793 12.073069 2.550056 2.549746 0.000000 2.676748 5.935905 4.665700 8.501100 7.241175 6.113949 4.824041 8.846832 4.904316 6.553905 7.300084 8.007618 6.261261 10.342245 4.001032 2.178543 1.103213 9.316069 4.012909 8.320716 8.549108 6.617487 10.913335 10.772354 10.667272 3.115213 2.549906 1.791345 0.000000 2.676681 5.943384 4.658321 8.496241 7.236412 6.112922 4.823811 8.844435 4.899665 6.556570 7.292433 8.008576 6.253312 10.339021 3.996156 2.178427 1.103201 9.309333 4.017987 8.311406 8.551907 6.607509 10.761431 10.915583 10.665704 2.550339 3.114906 1.791409 1.788981 0.000000 1.0270995 0.2315682 0.1896515 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= 191 191 191 191 191 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 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= 8256 NPrTT= 42591 LenC2= 7209 LenP2D= 23684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.89D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -782.276856112065 -781.692651552309 0.584204559756 -782.283278967372 -0.590627415063 -782.580556126221 -0.297277158848 -782.594481980765 -0.013925854544 -782.638949456918 -0.044467476153 -782.640695619952 -0.001746163034 -782.641007942640 -0.000312322688 -782.641050502200 -0.000042559561 -782.641055048924 -0.000004546723 -782.641100007468 -0.000044958544 -782.641096313756 0.000003693711 -782.641100684306 -0.000004370549 -782.641100755777 -0.000000071472 -782.641100798651 -0.000000042874 -782.641100809199 -0.000000010548 -782.641100809274 -0.000000000075 -782.641100809265 0.000000000009 -782.641100809275 -0.000000000010 -782.641100809 19 7.796856684793e+02 -4.089580554653e+03 1.395930463602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70961942e+00 1.30946726e+00 5.27283265e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006573040 -0.016253617 -0.000477944 -0.036525003 -0.077573397 -0.002769650 -0.034480352 0.059789884 0.001848325 -0.004589839 -0.018996294 -0.000656478 0.015453139 0.012360417 0.000470382 0.001492818 -0.002879059 -0.000083751 -0.003221042 -0.009870979 -0.000336018 0.001931004 0.030627390 0.001045851 -0.003225468 0.004527224 0.000176426 0.033504453 0.065875579 0.002368839 0.005540684 -0.001859231 -0.000038001 -0.012058915 -0.019142888 -0.000713287 -0.008551210 0.008922898 0.000249824 0.014016799 -0.004960400 -0.000100144 0.029094912 -0.040217956 -0.001288436 0.002440559 -0.001104002 0.000069014 -0.004063018 -0.007866236 -0.000239742 0.001400255 0.002077605 0.000083421 0.003587903 0.004231550 0.000137570 0.003864961 0.005360646 0.000202437 0.004620576 -0.000192421 0.000007030 -0.000427951 -0.001207656 -0.000034501 -0.000157317 0.003501613 0.003183250 -0.000129425 0.003718520 -0.002943798 -0.002808090 -0.000363352 -0.000013966 -0.004144333 0.000240243 -0.000935715 -0.004359741 0.000221355 0.000800422 -0.006096334 -0.000786417 -0.000068301 0.000684053 0.000948250 -0.003740776 0.000632881 0.000870729 0.003797717 0.077573397 0.016160066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.653584458639 -782.653664439413 -0.000079980774 -782.653737223152 -0.000072783739 -782.653736534005 0.000000689148 -782.653737494739 -0.000000960734 -782.653737543153 -0.000000048414 -782.653737568516 -0.000000025363 -782.653737570141 -0.000000001625 -782.653737570629 -0.000000000488 -782.653737570662 -0.000000000033 -782.653737570676 -0.000000000013 -782.653737571 11 7.789041046862e+02 -4.061332774981e+03 1.382266383918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799857 -18.753557 -18.721820 -14.071797 -10.024146 -9.982146 -9.978871 -9.970755 -9.952720 -9.929365 -9.929307 -9.926485 -9.926478 -9.925459 -9.918914 -9.907802 -9.890918 -1.000872 -0.922743 -0.922444 -0.910998 -0.797332 -0.745445 -0.720153 -0.705418 -0.686817 -0.666200 -0.610189 -0.582396 -0.570564 -0.569376 -0.521583 -0.509600 -0.488573 -0.479346 -0.435428 -0.431334 -0.420612 -0.417268 -0.406870 -0.399010 -0.390881 -0.384737 -0.382648 -0.372417 -0.371752 -0.356381 -0.348429 -0.339303 -0.334105 -0.328011 -0.322537 -0.314470 -0.307623 -0.295601 -0.252034 -0.245433 -0.239542 -0.224304 -0.199084 -0.183247 -0.090186 -0.077184 -0.038280 -0.009392 0.025099 0.055369 0.057960 0.074809 0.092016 0.096079 0.108421 0.111885 0.123500 0.126617 0.129282 0.143574 0.151902 0.162189 0.162647 0.166156 0.167955 0.179443 0.181529 0.192921 0.193985 0.203699 0.207439 0.219945 0.227030 0.239863 0.243376 0.252223 0.255450 0.264002 0.265686 0.272548 0.275024 0.288093 0.291689 0.294140 0.300148 0.309723 0.317493 0.322662 0.327632 0.347136 0.349676 0.351708 0.356056 0.363318 0.365732 0.379203 0.391381 0.402909 0.408888 0.414283 0.422117 0.431039 0.443592 0.444249 0.452020 0.470442 0.493209 0.498692 0.510959 0.515610 0.517364 0.547984 0.574086 0.604086 0.616172 0.625748 0.629084 0.639747 0.670382 0.694322 0.716134 0.723984 0.743333 0.792782 0.800729 0.803804 0.815117 0.835966 0.840229 0.845520 0.867053 0.875412 0.886124 0.922046 0.949877 0.958400 0.970128 0.982470 0.998774 1.024019 1.036630 1.038440 1.050827 1.068836 1.073545 1.083553 1.085813 1.091512 1.122349 1.166755 1.184082 1.199387 1.228431 1.269635 1.273149 1.321874 1.369797 1.414691 1.452134 1.673280 1.703983 1.763418 22.268835 22.448633 22.490688 22.496499 22.529522 22.582199 22.611601 22.613821 22.625941 22.675786 22.714826 22.731640 22.781520 31.473175 41.520531 41.561242 41.582009 29.115578 29.117233 29.117777 22.044609 15.955875 15.957052 15.954484 15.955918 15.959753 15.953175 15.954177 15.955335 15.954648 15.952009 15.952896 15.953111 15.956547 2.479376 2.753898 2.115141 2.397953 1.555594 1.639831 1.672789 1.566561 1.631401 1.515518 1.651347 1.508418 1.623003 1.698994 1.614301 1.376850 1.528267 1.593807 1.435332 1.133476 1.008700 1.615853 1.572925 1.405617 1.752802 1.064693 1.598077 1.258276 1.301763 1.515755 1.305853 1.731959 1.722004 1.465039 1.146732 1.801959 1.297202 2.101803 2.168949 1.340147 1.392598 2.453846 1.759519 2.367947 1.761139 1.761888 1.669828 1.902649 1.241412 1.986363 2.183251 1.145882 1.228443 1.320158 1.166119 1.099655 1.974218 1.575699 1.141566 1.331035 0.989795 1.272350 1.489098 1.753107 1.121067 1.475624 1.393705 1.191519 1.399600 1.535614 2.038469 1.944855 1.323882 1.629959 1.187793 1.698507 1.439363 1.155765 1.832129 1.381655 1.452047 1.535608 1.664019 1.282142 1.474564 1.791466 1.294317 2.155931 1.674839 1.915859 1.409960 2.055004 1.990928 2.426278 1.426287 1.802005 2.115056 1.457855 2.152759 1.489205 2.485927 2.226442 2.793286 1.454654 2.568254 2.293735 2.016749 2.079191 1.601164 2.809347 1.532644 3.158672 2.464601 2.794572 2.016363 3.138091 2.261055 2.379279 2.626273 2.537560 2.134816 2.681594 2.248661 2.834412 2.641044 2.660576 2.491054 2.601045 2.707048 2.749140 2.947574 2.727611 2.714154 2.933312 2.983678 2.988902 2.851837 2.862988 2.832161 2.728542 2.531902 2.717855 2.796931 2.459304 2.844944 2.647809 2.764997 2.660770 2.983347 2.845621 2.988120 2.707299 2.848924 2.661696 2.946398 2.759314 2.938684 3.709388 3.064900 5.060272 5.196485 5.403570 57.410243 57.410071 57.410883 57.405074 57.407077 57.404641 57.390359 57.395812 57.390350 57.396485 57.391094 57.394367 57.385478 80.072277 105.849210 105.840336 105.843425 7.789041046862D+02 PT1529.200S 2017-12-20T01:49:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.276466 -0.220774 -0.233159 -0.462368 0.286458 0.166131 -0.473124 0.398046 0.222091 0.134155 -0.405210 -0.483127 -0.355937 -0.828634 0.163259 -0.222491 -0.682516 0.311605 0.313586 0.239222 0.257694 0.271689 0.242488 0.242447 0.262219 0.226875 0.226497 0.210451 0.234523 0.234369 0.00000 -9.98215 -9.97887 -9.97076 -9.95272 -9.92937 -9.92931 -9.92648 -9.92648 -9.92546 -9.91891 -9.90780 -9.89092 -1.00087 -0.92274 -0.92244 -0.91100 -0.79733 -0.74545 -0.72015 -0.70542 -0.68682 -0.66620 -0.61019 -0.58240 -0.57056 -0.56938 -0.52158 -0.50960 -0.48857 -0.47935 -0.43543 -0.43133 -0.42061 -0.41727 -0.40687 -0.39901 -0.39088 -0.38474 -0.38265 -0.37242 -0.37175 -0.35638 -0.34843 -0.33930 -0.33410 -0.32801 -0.32254 -0.31447 -0.30762 -0.29560 -0.25203 -0.24543 -0.23954 -0.22430 -0.19908 -0.18325 -0.09019 -0.07718 -0.03828 -0.00939 0.02510 0.05537 0.05796 0.07481 0.09202 0.09608 0.10842 0.11188 0.12350 0.12662 0.12928 0.14357 0.15190 0.16219 0.16265 0.16616 0.16796 0.17944 0.18153 0.19292 0.19398 0.20370 0.20744 0.21994 0.22703 0.23986 0.24338 0.25222 0.25545 0.26400 0.26569 0.27255 0.27502 0.28809 0.29169 0.29414 0.30015 0.30972 0.31749 0.32266 0.32763 0.34714 0.34968 0.35171 0.35606 0.36332 0.36573 0.37920 0.39138 0.40291 0.40889 0.41428 0.42212 0.43104 0.44359 0.44425 0.45202 0.47044 0.49321 0.49869 0.51096 0.51561 0.51736 0.54798 0.57409 0.60409 0.61617 0.62575 0.62908 0.63975 0.67038 0.69432 0.71613 0.72398 0.74333 0.79278 0.80073 0.80380 0.81512 0.83597 0.84023 0.84552 0.86705 0.87541 0.88612 0.92205 0.94988 0.95840 0.97013 0.98247 0.99877 1.02402 1.03663 1.03844 1.05083 1.06884 1.07354 1.08355 1.08581 1.09151 1.12235 1.16675 1.18408 1.19939 1.22843 1.26964 1.27315 1.32187 1.36980 1.41469 1.45213 1.67328 1.70398 1.76342 22.26883 22.44863 22.49069 22.49650 22.52952 22.58220 22.61160 22.61382 22.62594 22.67579 22.71483 22.73164 22.78152 31.47317 41.52053 41.56124 41.58201 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79986 -18.75356 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85927 0.95040 0.90332 1.04092 1.11762 1.25609 0.24655 0.30447 0.46837 1.13253 0.85918 0.97276 0.86907 1.28203 1.08466 0.99888 0.42810 0.26265 0.37454 1.13253 0.85917 0.97421 0.85890 1.22677 1.12723 1.02191 0.36606 0.30756 0.38815 1.15909 0.83117 0.82240 0.75101 0.98172 0.99072 1.16025 0.10101 0.17987 0.46095 1.17437 0.81385 0.76474 0.33409 0.82288 0.96282 0.79111 0.03268 -0.16310 0.18854 1.17431 0.81378 0.74829 0.48564 0.92637 0.89620 0.79998 -0.07415 -0.19528 0.24563 1.17438 0.81384 0.75307 0.62160 0.92761 0.96956 0.70849 0.12854 0.18368 0.19169 1.17446 0.81404 0.76981 0.30146 0.89202 0.87395 0.77343 -0.12508 -0.03052 0.20091 1.17431 0.81389 0.74981 0.47684 0.88697 0.92721 0.80720 -0.05081 -0.25403 0.24194 1.17453 0.81388 0.78331 0.30146 0.91691 0.87006 0.71926 0.03509 0.06660 0.18529 1.17431 0.81410 0.74491 0.53986 0.92588 0.91245 0.79931 0.09964 0.11891 0.26449 1.17432 0.81404 0.74570 0.55713 0.91355 0.91899 0.80765 0.12858 0.12253 0.27021 1.17441 0.81398 0.75580 0.57612 0.93080 0.94444 0.72579 0.07377 0.13250 0.21504 1.17417 0.81432 0.72230 0.73517 0.86544 0.94644 0.93040 0.14063 0.26937 0.20868 1.17459 0.81381 0.80169 0.24574 0.91997 0.79954 0.73434 0.06858 0.09924 0.17580 1.17444 0.81421 0.75099 0.59787 0.66188 0.93343 0.97792 0.04171 0.07076 0.19708 1.17422 0.81436 0.72603 0.68314 0.92299 0.86069 0.93742 0.20152 0.11725 0.23401 0.49543 0.19026 0.50440 0.18083 0.51415 0.25323 0.50992 0.23712 0.50937 0.21474 0.50561 0.25427 0.50560 0.25425 0.50818 0.22973 0.51298 0.25860 0.51305 0.25871 0.50741 0.28313 0.50848 0.25836 0.50848 0.25844 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.279415 -0.264401 -0.262472 -0.438191 0.278010 0.179241 -0.472473 0.355523 0.226675 0.133599 -0.393849 -0.452704 -0.342664 -0.806913 0.166692 -0.220286 -0.671636 0.314309 0.314775 0.232628 0.252961 0.275884 0.240117 0.240150 0.262085 0.228417 0.228236 0.209463 0.233161 0.233078 0.00000 1.69149400e+00 1.47938284e+00 6.39582598e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2993 3.7602 0.1626 5.7140 -65.2385 -106.6895 -101.0043 21.0063 0.3116 -0.5367 25.7389 -15.7120 -10.0269 21.0063 0.3116 -0.5367 73.4773 60.5043 35.4172 22.9860 -28.2243 7.4071 -6.8016 1.0057 14.6027 -1.6727 -4793.2557 -1402.8418 -131.7622 193.3972 -9.0589 43.9037 -27.0267 -9.9060 -20.1591 -1170.4687 -990.0252 -253.5121 -1.0825 -3.4389 -18.9152 0 -782.6537376 4.766E-9 7.188E-5 19.1362519,-11.6815203,-7.4547316,15.617638,0.2316726,-0.3990304 C01 [X(C13H13N1O3)] 1.691494 1.4793828 0.0639583 @ 0.000112335 0.000158162 0.000014735 0.000080144 0.000136588 0.000007904 0.000078516 -0.000074292 -0.000023712 0.000036610 0.000034035 0.000003791 -0.000085861 -0.000069210 -0.000001931 0.000057257 0.000112088 0.000009384 0.000037811 -0.000027472 -0.000003078 0.000050025 -0.000050476 0.000000110 0.000114392 0.000011463 -0.000016314 -0.000193216 -0.000299415 -0.000022169 0.000087365 0.000043229 0.000003399 0.000123875 0.000169842 0.000006952 -0.000039621 -0.000026490 -0.000002648 -0.000129428 0.000024642 0.000001406 -0.000322142 -0.000081121 0.000041505 -0.000021536 0.000000264 -0.000029466 -0.000086753 0.000068901 -0.000002979 -0.000006376 -0.000008249 0.000001090 -0.000004613 0.000017018 -0.000000708 0.000003939 0.000011892 0.000002597 -0.000009279 -0.000044303 -0.000001423 -0.000002244 0.000004100 0.000001940 0.000018702 0.000007927 0.000021082 0.000018760 0.000007895 -0.000020161 0.000040503 -0.000015097 0.000001094 -0.000004701 -0.000015398 0.000001234 -0.000004323 -0.000007028 0.000012464 0.000006176 -0.000044959 0.000000075 0.000020238 -0.000021579 -0.000026849 0.000023443 -0.000022955 0.000020675 218.1439999999999 AuxInfo=1/0/N:17,14,16,13,11,12,7,8,9,6,5,10,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s2s6;s5;s8s10;s9s11;s8;s1s3s9;s1;s16;s4;s7;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000232605 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,14,16,13,11,12,7,8,9,6,5,10,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s2s6;s5;s8s10;s9s11;s8;s1s3s9;s1;s16;s4;s7;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1139.inp" -scrdir="/scratch/" chk=000232605-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232605 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000355 0.000073 0.025477 0.008506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.048748e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.5085170232 196 460 196 61 61 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 0 218.1439999999999 AuxInfo=1/0/N:17,14,16,13,11,12,7,8,9,6,5,10,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s2s6;s5;s8s10;s9s11;s8;s1s3s9;s1;s16;s4;s7;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.986596 0.000000 2.332150 6.521026 0.000000 6.412839 4.148901 6.487355 0.000000 5.048616 3.711506 5.113287 1.398666 0.000000 4.196857 2.429196 4.893186 2.436992 1.429309 0.000000 2.781889 2.894762 3.707859 3.722202 2.449617 1.414979 0.000000 7.045556 3.668334 7.498884 1.396042 2.453650 2.849262 4.263851 0.000000 2.395343 4.303222 2.438390 4.227067 2.828476 2.455992 1.409244 5.111348 0.000000 5.116892 1.278829 6.219971 2.870075 2.540835 1.495357 2.526754 2.499057 3.824759 0.000000 4.849164 4.903883 4.277796 2.451430 1.424203 2.476552 2.834750 3.747943 2.453849 3.847803 0.000000 6.512644 2.412042 7.388958 2.405728 2.843273 2.495958 3.808303 1.383209 4.951101 1.464339 4.267020 0.000000 3.702847 5.131331 2.880031 3.720899 2.439935 2.839814 2.451713 4.893395 1.427227 4.335166 1.398167 5.126186 0.000000 8.549169 4.970446 8.897100 2.464311 3.786867 4.355949 5.768919 1.511064 6.553145 3.912032 4.908303 2.558938 6.179946 0.000000 1.394647 5.287787 1.259108 5.715525 4.316867 3.838425 2.544539 6.580211 1.489505 5.071101 3.791153 6.318752 2.495732 8.035155 0.000000 1.493934 6.317580 2.747336 7.889713 6.514164 5.690362 4.275486 8.539299 3.772735 6.564684 6.197137 7.980791 4.942067 10.043098 2.449413 0.000000 2.422431 6.315016 4.237802 8.634901 7.323939 6.273419 4.913474 9.076159 4.805572 6.846157 7.255951 8.308287 6.123397 10.585191 3.719467 1.524959 0.000000 7.107777 5.170525 6.884517 1.021672 2.087043 3.355408 4.532238 2.090653 4.803425 3.891710 2.627600 3.321950 4.016762 2.590919 6.262633 8.553878 9.408268 0.000000 2.460299 2.553824 4.055261 4.590542 3.431754 2.156873 1.093804 4.890197 2.185815 2.706346 3.928403 4.148634 3.453084 6.396270 2.798735 3.869221 4.193302 5.476721 0.000000 5.826143 5.865842 4.938952 2.696740 2.190125 3.469422 3.931554 4.091360 3.449891 4.728822 1.096807 4.892018 2.168986 4.982030 4.664250 7.108027 8.246777 2.434422 5.025183 0.000000 7.303193 2.668154 8.361841 3.395994 3.936044 3.488611 4.704377 2.146459 5.934572 2.195431 5.359640 1.092819 6.198225 2.791599 7.245576 8.735630 8.911590 4.225383 4.866500 5.963470 0.000000 4.031977 6.199346 2.527967 4.622699 3.442751 3.934169 3.431475 5.875882 2.171715 5.429505 2.176432 6.196967 1.094766 7.083560 2.661078 5.031420 6.376490 4.748946 4.345043 2.517550 7.275650 0.000000 8.965760 5.635564 9.162123 2.779154 4.115725 4.841040 6.220619 2.174787 6.891753 4.548893 5.080724 3.285638 6.394127 1.106970 8.370417 10.450479 11.057720 2.651775 6.910285 5.011323 3.558089 7.226972 0.000000 8.968175 5.635666 9.163162 2.779527 4.116290 4.841731 6.221635 2.174899 6.892877 4.549165 5.081341 3.285585 6.395002 1.106979 8.371852 10.453468 11.063415 2.652355 6.911336 5.011791 3.557697 7.227869 1.788528 0.000000 9.077096 4.988527 9.650391 3.390468 4.601315 4.905103 6.308505 2.156022 7.249523 4.135744 5.835379 2.673647 7.036875 1.100139 8.705055 10.563577 10.967705 3.661456 6.786861 6.008990 2.449621 7.993939 1.784260 1.784367 0.000000 2.118770 6.926851 2.679897 8.226229 6.844744 6.137483 4.748133 8.954086 4.080384 7.095459 6.399451 8.475992 5.097924 10.440241 2.698779 1.105203 2.201568 8.829088 4.463543 7.239558 9.268006 5.044080 10.741929 10.891868 11.007255 0.000000 2.118689 6.920163 2.692940 8.231179 6.849721 6.138369 4.748225 8.956327 4.085949 7.092789 6.408200 8.474900 5.107742 10.443316 2.706038 1.105254 2.201225 8.836164 4.458745 7.250320 9.265203 5.057307 10.894009 10.748224 11.008619 1.788990 0.000000 3.394793 7.396779 4.877725 9.710826 8.384311 7.366210 5.994165 10.177023 5.788918 7.950488 8.241937 9.413027 7.049271 11.686716 4.580577 2.164168 1.105395 10.463400 5.297480 9.200361 10.006998 7.193163 12.150948 12.156793 12.073069 2.550056 2.549746 0.000000 2.676748 5.935905 4.665700 8.501100 7.241174 6.113949 4.824041 8.846832 4.904316 6.553905 7.300084 8.007619 6.261261 10.342245 4.001032 2.178542 1.103213 9.316069 4.012910 8.320716 8.549108 6.617487 10.913335 10.772354 10.667272 3.115212 2.549906 1.791345 0.000000 2.676681 5.943384 4.658321 8.496242 7.236412 6.112923 4.823811 8.844435 4.899665 6.556571 7.292434 8.008577 6.253311 10.339021 3.996156 2.178427 1.103201 9.309333 4.017987 8.311407 8.551907 6.607509 10.761431 10.915583 10.665705 2.550339 3.114906 1.791409 1.788981 0.000000 C13H13NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,14,16,13,11,12,7,8,9,6,5,10,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s2s6;s5;s8s10;s9s11;s8;s1s3s9;s1;s16;s4;s7;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0270994 0.2315682 0.1896515 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= 8256 NPrTT= 42591 LenC2= 7209 LenP2D= 23684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.89D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -782.284845029423 -781.586917471588 0.697927557836 -782.242764160746 -0.655846689159 -780.406868766401 1.835895394346 -782.596430311760 -2.189561545359 -782.605057107306 -0.008626795546 -782.651203474625 -0.046146367319 -782.653325753644 -0.002122279018 -782.653566788730 -0.000241035086 -782.653675707681 -0.000108918951 -782.653700408971 -0.000024701291 -782.653720859493 -0.000020450522 -782.653723114946 -0.000002255452 -782.653716606367 0.000006508579 -782.653716771966 -0.000000165599 -782.653716804993 -0.000000033027 -782.653716901860 -0.000000096867 -782.653716924271 -0.000000022410 -782.653716925341 -0.000000001071 -782.653716925426 -0.000000000084 -782.653716925437 -0.000000000011 -782.653716925 21 7.789041760392e+02 -4.061332864995e+03 1.382266455007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 5.54D+02 1.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 2.45D+02 2.49D+00. 90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 1.23D+00 9.46D-02. 90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 6.25D-04 2.61D-03. 67 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 1.44D-07 3.90D-05. 14 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 1.06D-11 3.84D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 2.23D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.622 -3.408 177.034 -0.143 -0.125 76.460 430.762 6.341 433.212 -0.454 -0.575 118.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1624.900S 2017-12-20T01:57:42.000+01:00 -18.79986 -18.75356 -18.72182 -14.07179 -10.02415 -9.98214 -9.97887 -9.97075 -9.95272 -9.92936 -9.92930 -9.92648 -9.92648 -9.92546 -9.91891 -9.90780 -9.89092 -1.00087 -0.92274 -0.92244 -0.91100 -0.79733 -0.74544 -0.72015 -0.70542 -0.68682 -0.66620 -0.61019 -0.58239 -0.57056 -0.56937 -0.52158 -0.50960 -0.48857 -0.47935 -0.43543 -0.43133 -0.42061 -0.41727 -0.40687 -0.39901 -0.39088 -0.38474 -0.38265 -0.37242 -0.37175 -0.35638 -0.34843 -0.33930 -0.33410 -0.32801 -0.32254 -0.31447 -0.30762 -0.29560 -0.25203 -0.24543 -0.23954 -0.22431 -0.19908 -0.18325 -0.09018 -0.07718 -0.03828 -0.00939 0.02510 0.05537 0.05796 0.07481 0.09202 0.09608 0.10842 0.11188 0.12350 0.12662 0.12929 0.14357 0.15191 0.16219 0.16265 0.16616 0.16795 0.17945 0.18153 0.19292 0.19399 0.20370 0.20744 0.21994 0.22704 0.23986 0.24339 0.25222 0.25546 0.26402 0.26569 0.27256 0.27502 0.28809 0.29169 0.29415 0.30014 0.30972 0.31750 0.32266 0.32763 0.34714 0.34969 0.35171 0.35605 0.36331 0.36574 0.37919 0.39138 0.40291 0.40889 0.41429 0.42212 0.43104 0.44359 0.44424 0.45201 0.47044 0.49320 0.49869 0.51096 0.51561 0.51736 0.54798 0.57409 0.60408 0.61618 0.62575 0.62907 0.63974 0.67039 0.69432 0.71614 0.72398 0.74333 0.79279 0.80074 0.80381 0.81511 0.83597 0.84023 0.84553 0.86705 0.87541 0.88612 0.92205 0.94988 0.95840 0.97013 0.98249 0.99878 1.02402 1.03663 1.03846 1.05085 1.06884 1.07355 1.08355 1.08581 1.09151 1.12237 1.16678 1.18409 1.19940 1.22845 1.26963 1.27315 1.32188 1.36981 1.41469 1.45213 1.67329 1.70397 1.76341 22.26884 22.44864 22.49069 22.49650 22.52952 22.58220 22.61160 22.61382 22.62594 22.67579 22.71483 22.73164 22.78152 31.47318 41.52053 41.56124 41.58201 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.279415 -0.264404 -0.262473 -0.438195 0.278028 0.179339 -0.472436 0.355481 0.226580 0.133565 -0.393911 -0.452679 -0.342600 -0.806902 0.166691 -0.220299 -0.671671 0.314305 0.314780 0.232638 0.252966 0.275880 0.240110 0.240146 0.262082 0.228422 0.228241 0.209475 0.233169 0.233087 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 O O O N C C C C C C C C C C C C C -0.279415 -0.264404 -0.262473 -0.123890 0.278028 0.179339 -0.157656 0.355481 0.226580 0.133565 -0.161273 -0.199712 -0.066720 -0.064565 0.166691 0.236364 0.004060 0.00000 -1.73971836e+00 -1.42373073e+00 1.18138668e-02 2.53621571e+02 -3.40798457e+00 1.77033949e+02 -1.43451331e-01 -1.24560269e-01 7.64599753e+01 -8.2326 -7.0809 -5.6049 -0.0005 0.0003 0.0005 23.5283 48.6760 68.5670 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 23.4131 48.6590 68.5554 72.6073 93.6214 105.3739 157.6237 174.7142 182.7671 192.7351 246.2188 249.8279 292.7945 313.4862 332.5305 353.9150 430.8926 442.8956 488.9035 512.1601 528.1917 542.8618 577.0128 579.8985 596.0392 662.6795 663.3327 740.0391 753.7424 779.5119 798.2549 816.7318 838.6735 839.6057 862.7454 897.7299 978.3435 979.4588 990.3671 1009.6532 1021.8062 1049.4651 1065.6770 1086.3754 1113.6212 1135.9033 1143.2257 1177.0613 1225.3167 1247.9499 1249.9806 1282.1628 1286.1170 1352.1609 1360.6992 1390.4701 1402.2930 1404.7364 1421.1721 1457.7832 1463.2481 1468.1479 1473.0046 1484.9672 1488.2643 1494.1790 1551.1782 1590.6313 1607.7436 1619.1232 1647.3944 2977.8764 2996.5652 3007.9921 3052.6932 3066.6889 3092.9184 3108.9133 3118.1773 3122.6480 3164.3301 3173.3249 3180.2190 3543.0789 3.1360 2.9877 7.3437 4.2181 1.0885 2.7874 4.7216 3.5269 4.9846 3.1859 1.3212 4.3196 8.2890 3.6219 5.1943 4.2538 3.3096 5.6561 5.4431 6.2855 3.7424 6.4915 2.7601 5.2155 1.4013 6.6243 4.0909 4.4672 6.8866 3.1640 1.1033 4.1398 4.1217 1.5973 1.5527 5.1139 3.9659 1.4573 1.3521 1.6120 2.2707 1.5205 2.5980 4.0760 2.2222 1.4686 1.5900 1.7204 2.3651 1.6494 1.1323 3.1263 2.0965 2.0116 1.5518 3.5670 1.2785 1.3603 5.3846 1.3029 1.0398 1.0437 1.0622 1.5598 1.5899 2.8074 8.2347 4.9352 7.8058 7.8319 5.9827 1.0396 1.0361 1.0579 1.0979 1.1068 1.0984 1.1024 1.0964 1.0899 1.0950 1.0923 1.0926 1.0773 0.0010 0.0042 0.0203 0.0131 0.0056 0.0182 0.0691 0.0634 0.0981 0.0697 0.0472 0.1588 0.4187 0.2097 0.3384 0.3139 0.3620 0.6537 0.7666 0.9714 0.6151 1.1271 0.5414 1.0333 0.2933 1.7139 1.0605 1.4414 2.3052 1.1327 0.4142 1.6270 1.7081 0.6634 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