Gaussian 09 GINC-KIMIK2019 CBGUSER 000207432 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,6,10,11,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s10;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15741.inp" -scrdir="/scratch/" chk=000207432.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 000207432 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 12 12 13 13 14 14 15 15 16 4 10 8 9 6 9 8 9 23 7 17 18 8 19 20 11 21 22 12 13 14 24 15 25 16 26 16 27 28 1.4127 1.4798 1.2101 1.2098 1.4984 1.456 1.4232 1.4291 1.0316 1.5274 1.1158 1.1139 1.5096 1.1162 1.1131 1.501 1.1016 1.1081 1.4025 1.403 1.3975 1.0884 1.3974 1.091 1.399 1.0887 1.3986 1.089 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 6 8 8 9 4 4 4 7 7 17 6 6 6 8 8 19 2 2 5 3 3 4 1 1 1 11 11 21 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 9 9 9 23 23 7 17 18 17 18 18 8 19 20 19 20 20 5 7 7 4 5 5 11 21 22 21 22 22 12 13 13 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 109.4795 105.2542 109.7675 116.1943 125.5575 117.8187 116.614 108.9936 106.9922 111.9083 110.9164 111.4374 106.4941 113.5798 110.476 110.1845 107.9677 109.26 104.9955 118.8802 125.1475 115.9549 123.8303 120.2221 115.5566 101.9883 109.0908 108.0839 114.3171 112.8142 110.0423 120.3795 119.6248 119.9954 119.8156 120.3009 119.8835 119.907 119.6849 120.4073 120.182 119.8613 119.9565 120.096 119.8623 120.0416 120.0005 119.9887 120.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 1 1 1 9 9 9 1 1 6 6 9 9 23 23 8 8 23 23 4 4 4 17 17 17 18 18 18 6 6 19 19 20 20 1 1 21 21 22 22 10 10 13 13 10 10 12 12 11 11 24 24 11 11 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 10 10 10 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 9 11 21 22 7 17 18 7 17 18 3 5 3 5 2 7 2 7 3 4 3 4 8 19 20 8 19 20 8 19 20 2 5 2 5 2 5 12 13 12 13 12 13 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -142.9832 91.2708 176.5516 55.2891 -64.349 -175.7382 64.2632 -52.0245 -54.0812 -174.0799 69.6324 -37.5196 149.6654 -156.7529 30.432 -178.52 2.9143 2.6604 -175.9053 -176.7133 -3.6192 2.119 175.2131 51.7299 -69.7545 174.6803 169.2735 47.7891 -67.7761 -72.2627 166.2529 50.6877 153.7374 -27.7987 -83.3882 95.0757 30.2806 -151.2555 -115.711 64.5032 1.861 -177.9248 128.5937 -51.1921 -179.0987 0.8232 0.6863 -179.3918 179.4531 -0.8811 -0.3336 179.3323 -0.5474 179.6102 179.5304 -0.3119 -0.1599 179.9212 -179.8234 0.2578 0.0551 -179.8966 179.8973 -0.0545 0.3 -179.7483 -179.7813 0.1704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6436 LenP2D= 21443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.96D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00699 0.00723 0.00860 0.01064 0.01212 0.01359 0.01529 0.01794 0.02065 0.02088 0.02103 0.02105 0.02110 0.02113 0.02115 0.02128 0.02741 0.03589 0.04349 0.04827 0.05457 0.05928 0.06831 0.07154 0.08813 0.08852 0.09503 0.11119 0.12009 0.13634 0.15893 0.15983 0.15999 0.16000 0.16002 0.16006 0.18958 0.19216 0.21700 0.21998 0.22012 0.22469 0.23373 0.23572 0.23975 0.24864 0.25566 0.27039 0.28801 0.30384 0.30787 0.31352 0.31949 0.31978 0.32183 0.32267 0.32766 0.32844 0.33489 0.33707 0.34706 0.34939 0.34963 0.34985 0.35086 0.37287 0.40819 0.41594 0.41686 0.42590 0.45039 0.45382 0.45792 0.45921 0.48618 0.86340 1.00052 RFO step: Lambda=-1.86653878D-07. 1 2 3 0.00131718 0.00000116 0.00000000 0.00000150 0.00000141 0.00000141 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 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 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 2.75139 2.86166 2.37759 2.37934 2.79202 2.64572 2.65789 2.69912 1.93824 2.91112 2.08184 2.09660 2.88782 2.09210 2.08218 2.84883 2.09021 2.08594 2.67606 2.68222 2.67167 2.07317 2.66634 2.07133 2.67154 2.07049 2.67584 2.07045 2.07092 1.91699 1.96155 1.99985 2.11669 2.23671 2.04689 1.99769 1.89978 1.87949 1.92742 1.93298 1.93799 1.88542 1.96606 1.92288 1.93297 1.87664 1.88571 1.87639 2.11843 2.16899 1.99521 2.18497 2.11555 1.98163 1.84949 1.89676 1.86954 1.96530 1.95093 1.92691 2.11467 2.08380 2.08471 2.10109 2.08934 2.09275 2.09775 2.07756 2.10785 2.09345 2.09428 2.09545 2.09683 2.09280 2.09355 2.09250 2.09499 2.09570 -2.24677 1.52839 -2.92543 1.24161 -0.84031 2.96061 0.86409 -1.19082 -0.86242 -2.95894 1.26933 -0.34788 2.84235 -2.79435 0.39588 3.11801 0.01050 0.04662 -3.06089 -3.02760 0.06752 0.04545 3.14057 0.87105 -1.22434 2.98516 2.93416 0.83877 -1.23492 -1.25429 2.93351 0.85982 2.68048 -0.49632 -1.48084 1.62554 0.53963 -2.63717 -1.93450 1.20733 0.13685 -3.00450 2.31783 -0.82352 -3.13308 0.00810 0.00827 -3.13374 3.13914 -0.01097 -0.00221 3.13086 -0.00764 3.13639 3.13437 -0.00479 -0.00446 3.14032 -3.13738 0.00741 0.00092 -3.14029 3.14007 -0.00114 0.00512 -3.13686 -3.13967 0.00154 0.00001 0.00005 0.00015 0.00014 0.00005 -0.00004 0.00001 -0.00014 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00011 0.00005 -0.00006 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00046 -0.00015 0.00013 0.00011 0.00012 0.00000 -0.00010 -0.00018 0.00003 0.00005 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00042 -0.00019 -0.00016 -0.00009 0.00003 -0.00006 0.00003 -0.00010 0.00005 -0.00001 -0.00001 -0.00004 0.00010 -0.00010 -0.00004 0.00005 -0.00007 0.00003 0.00013 -0.00013 0.00004 0.00008 0.00006 -0.00003 -0.00004 -0.00002 0.00009 -0.00004 -0.00004 0.00005 -0.00005 -0.00002 0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00168 -0.00110 -0.00064 -0.00063 -0.00060 0.00022 0.00026 0.00010 -0.00044 -0.00040 -0.00055 -0.00029 -0.00006 0.00039 0.00062 -0.00004 0.00018 -0.00020 0.00001 -0.00028 -0.00050 -0.00012 -0.00034 0.00003 0.00021 0.00004 0.00003 0.00021 0.00004 0.00013 0.00031 0.00014 0.00026 0.00004 0.00010 -0.00012 0.00023 0.00001 -0.00056 -0.00059 -0.00048 -0.00051 -0.00053 -0.00056 -0.00003 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00014 0.00032 0.00010 0.00010 0.00010 0.00006 0.00008 -0.00032 -0.00003 -0.00009 -0.00001 -0.00001 -0.00012 0.00002 -0.00003 -0.00006 0.00000 -0.00003 0.00004 0.00006 0.00004 0.00001 0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00004 -0.00004 -0.00026 -0.00028 0.00014 -0.00016 0.00005 0.00003 -0.00012 -0.00002 -0.00005 0.00011 0.00004 -0.00001 0.00004 -0.00003 -0.00007 0.00006 0.00001 0.00004 0.00011 -0.00015 -0.00030 0.00025 0.00007 0.00016 -0.00017 -0.00013 0.00008 0.00005 -0.00001 0.00003 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00057 0.00031 0.00078 0.00068 0.00086 0.00071 0.00082 0.00085 -0.00021 -0.00011 -0.00007 -0.00007 -0.00051 0.00080 0.00035 0.00038 0.00050 -0.00025 -0.00013 -0.00098 -0.00057 -0.00037 0.00004 0.00026 0.00032 0.00030 0.00010 0.00017 0.00015 0.00020 0.00026 0.00024 -0.00017 -0.00029 -0.00017 -0.00029 -0.00016 -0.00029 0.00002 0.00005 -0.00004 -0.00001 0.00006 0.00009 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00005 0.00000 -0.00003 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00032 0.00017 0.00023 0.00021 0.00022 0.00006 -0.00002 -0.00049 0.00000 -0.00004 -0.00005 -0.00003 -0.00009 0.00000 -0.00003 -0.00008 0.00000 0.00000 0.00003 0.00006 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00038 -0.00022 -0.00041 -0.00036 0.00018 -0.00022 0.00008 -0.00006 -0.00007 -0.00003 -0.00006 0.00008 0.00014 -0.00011 0.00000 0.00002 -0.00014 0.00009 0.00014 -0.00009 0.00014 -0.00007 -0.00024 0.00022 0.00003 0.00014 -0.00008 -0.00017 0.00004 0.00011 -0.00005 0.00002 0.00006 -0.00008 0.00005 -0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00225 -0.00079 0.00014 0.00005 0.00025 0.00093 0.00107 0.00096 -0.00066 -0.00051 -0.00062 -0.00036 -0.00058 0.00119 0.00097 0.00034 0.00068 -0.00045 -0.00012 -0.00125 -0.00106 -0.00049 -0.00030 0.00029 0.00054 0.00035 0.00013 0.00038 0.00019 0.00032 0.00057 0.00038 0.00009 -0.00026 -0.00007 -0.00041 0.00007 -0.00028 -0.00054 -0.00054 -0.00052 -0.00052 -0.00047 -0.00048 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00005 0.00004 -0.00002 0.00005 -0.00002 2.75171 2.86182 2.37782 2.37955 2.79224 2.64578 2.65787 2.69863 1.93824 2.91107 2.08179 2.09657 2.88774 2.09211 2.08215 2.84875 2.09021 2.08595 2.67609 2.68228 2.67168 2.07320 2.66634 2.07134 2.67155 2.07050 2.67587 2.07046 2.07093 1.91660 1.96132 1.99944 2.11633 2.23690 2.04667 1.99777 1.89972 1.87943 1.92739 1.93292 1.93806 1.88556 1.96596 1.92289 1.93299 1.87650 1.88580 1.87653 2.11834 2.16914 1.99515 2.18473 2.11577 1.98166 1.84963 1.89669 1.86936 1.96534 1.95104 1.92685 2.11469 2.08386 2.08464 2.10114 2.08929 2.09275 2.09778 2.07754 2.10783 2.09345 2.09428 2.09546 2.09684 2.09280 2.09355 2.09248 2.09499 2.09571 -2.24902 1.52760 -2.92529 1.24166 -0.84006 2.96154 0.86516 -1.18986 -0.86307 -2.95945 1.26871 -0.34824 2.84177 -2.79316 0.39685 3.11835 0.01117 0.04617 -3.06101 -3.02885 0.06646 0.04496 3.14027 0.87135 -1.22380 2.98551 2.93429 0.83914 -1.23473 -1.25396 2.93408 0.86020 2.68057 -0.49658 -1.48091 1.62513 0.53970 -2.63745 -1.93504 1.20679 0.13633 -3.00502 2.31736 -0.82399 -3.13310 0.00811 0.00825 -3.13372 3.13917 -0.01100 -0.00218 3.13083 -0.00762 3.13640 3.13435 -0.00481 -0.00450 3.14027 -3.13737 0.00741 0.00088 -3.14026 3.14005 -0.00110 0.00516 -3.13688 -3.13962 0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000027 0.004377 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.376025e-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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 12 12 13 13 14 14 15 15 16 4 10 8 9 6 9 8 9 23 7 17 18 8 19 20 11 21 22 12 13 14 24 15 25 16 26 16 27 28 1.456 1.5143 1.2582 1.2591 1.4775 1.4001 1.4065 1.4283 1.0257 1.5405 1.1017 1.1095 1.5282 1.1071 1.1018 1.5075 1.1061 1.1038 1.4161 1.4194 1.4138 1.0971 1.411 1.0961 1.4137 1.0957 1.416 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 6 8 8 9 4 4 4 7 7 17 6 6 6 8 8 19 2 2 5 3 3 4 1 1 1 11 11 21 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 6 9 9 9 23 23 7 17 18 17 18 18 8 19 20 19 20 20 5 7 7 4 5 5 11 21 22 21 22 22 12 13 13 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 109.8353 112.3884 114.5829 121.2774 128.1543 117.2781 114.4592 108.8494 107.6871 110.4332 110.7518 111.0384 108.0265 112.6471 110.1731 110.7511 107.5236 108.0432 107.5092 121.3772 124.2742 114.3173 125.1896 121.2123 113.5388 105.9679 108.6765 107.1167 112.6031 111.7802 110.4036 121.1617 119.3929 119.4453 120.3836 119.7105 119.9059 120.1921 119.0355 120.7706 119.946 119.9934 120.0604 120.1397 119.9083 119.9517 119.8912 120.0339 120.0749 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 4 4 4 1 1 1 9 9 9 1 1 6 6 9 9 23 23 8 8 23 23 4 4 4 17 17 17 18 18 18 6 6 19 19 20 20 1 1 21 21 22 22 10 10 13 13 10 10 12 12 11 11 24 24 11 11 25 25 12 12 26 26 13 13 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 10 10 10 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 9 11 21 22 7 17 18 7 17 18 3 5 3 5 2 7 2 7 3 4 3 4 8 19 20 8 19 20 8 19 20 2 5 2 5 2 5 12 13 12 13 12 13 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -128.7302 87.5702 -167.6148 71.1392 -48.1464 169.6305 49.5086 -68.2291 -49.4128 -169.5347 72.7275 -19.9319 162.8546 -160.1042 22.6823 178.6488 0.6013 2.6712 -175.3763 -173.4685 3.8688 2.6041 179.9415 49.9077 -70.1493 171.0373 168.1149 48.0578 -70.7556 -71.8653 168.0776 49.2643 153.5803 -28.437 -84.8461 93.1366 30.9185 -151.0988 -110.8389 69.175 7.841 -172.1451 132.802 -47.1841 -179.5123 0.4639 0.4738 -179.55 179.8596 -0.6288 -0.1267 179.3849 -0.4379 179.7019 179.5859 -0.2742 -0.2556 179.9274 -179.7586 0.4244 0.0526 -179.9256 179.9127 -0.0656 0.2932 -179.7286 -179.8899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,7,6,10,11,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s10;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.364328 0.000000 2.730572 4.560499 0.000000 1.412693 4.098400 2.354761 0.000000 3.590551 2.270110 2.290544 2.440761 0.000000 2.314053 3.655094 3.618057 1.498420 2.820436 0.000000 3.670581 2.417932 4.129439 2.463349 2.487007 1.527426 0.000000 4.170328 1.210055 3.614224 2.890073 1.423234 2.541013 1.509615 0.000000 2.346647 3.604924 1.209849 1.455954 1.429085 2.508203 2.922176 2.536417 0.000000 1.479839 6.413639 3.073096 2.362181 4.485017 3.542439 4.751028 5.217151 3.108332 0.000000 2.316359 7.643202 4.165417 3.599027 5.717579 4.526581 5.914268 6.447288 4.327587 1.500955 0.000000 3.379001 8.665838 5.476779 4.583441 6.880741 5.309204 6.709591 7.457116 5.530465 2.519768 1.402539 0.000000 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0.000000 4.480969 2.628647 5.138061 3.435500 3.368699 2.178370 1.113099 2.150924 3.931409 5.658675 6.699962 7.410921 7.277280 8.547472 8.428569 9.007128 2.586394 2.483952 1.768601 0.000000 2.114156 6.524130 3.717583 2.572965 4.798686 3.604740 4.677863 5.335392 3.556256 1.101553 2.197263 2.672062 3.457522 4.065796 4.619239 4.861509 3.391640 4.263571 4.569864 5.574480 0.000000 2.106172 6.360457 2.437333 2.633511 4.249843 4.050732 5.056076 5.220464 2.852054 1.108141 2.184190 3.319412 2.802779 4.502034 4.139001 4.830858 4.310024 4.498816 5.170472 6.062413 1.810547 0.000000 4.405123 2.493855 2.503492 3.367095 1.031599 3.840954 3.424386 2.111905 2.104124 5.189065 6.393331 7.628862 6.525157 8.783274 7.845603 8.879643 4.898715 4.078004 3.906247 4.215979 5.574444 4.773062 0.000000 3.656786 8.665631 5.807067 4.634840 7.015294 5.284848 6.583947 7.461886 5.729544 2.733973 2.166148 1.088423 3.417911 2.157196 3.889314 3.409071 4.732153 5.665024 6.540057 7.271867 2.424577 3.593991 7.821666 0.000000 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 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 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 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 1.13256 0.85905 0.96258 0.95448 0.86132 1.40071 1.10068 0.15003 0.47437 0.34138 1.13245 0.85923 0.97446 0.82949 1.07827 1.30312 1.02887 0.20318 0.42293 0.35168 1.13244 0.85924 0.97236 0.83193 1.24619 1.12841 1.04094 0.37488 0.27222 0.34498 1.15962 0.83051 0.86486 0.76165 0.80363 0.98797 1.14463 0.03669 0.13889 0.33569 1.15924 0.83102 0.83324 0.72796 0.96722 0.99920 1.13543 0.10790 0.21382 0.44535 1.17433 0.81423 0.73464 0.63033 0.86908 0.88955 0.87080 0.07429 0.17386 0.15084 1.17420 0.81423 0.72571 0.63990 0.87622 0.88675 0.94248 0.05665 0.14720 0.22043 1.17455 0.81410 0.79850 0.22889 0.86855 0.88566 0.73812 0.05267 0.12660 0.14893 1.17448 0.81428 0.79945 0.15592 0.84933 0.85787 0.79459 0.08272 0.09237 0.13227 1.17440 0.81401 0.74741 0.69995 0.82422 0.98857 0.78976 0.06189 0.24137 0.08503 1.17435 0.81398 0.75778 0.37753 0.89022 0.89675 0.82184 -0.11668 -0.16084 0.06851 1.17437 0.81403 0.75371 0.54001 0.90970 0.89748 0.81895 0.10524 0.19889 0.24004 1.17437 0.81402 0.75472 0.54120 0.91734 0.89793 0.81026 0.11755 0.16533 0.15982 1.17439 0.81413 0.75655 0.50328 0.91253 0.89953 0.80983 0.08636 0.11665 0.14947 1.17439 0.81413 0.75651 0.50596 0.90416 0.90080 0.81712 -0.00139 0.13898 0.21509 1.17440 0.81415 0.75699 0.51460 0.92263 0.88383 0.81194 0.14960 0.02637 0.18382 0.50775 0.24591 0.50823 0.25064 0.50123 0.24042 0.50158 0.24640 0.51686 0.26736 0.50901 0.24477 0.47832 0.16747 0.52003 0.24257 0.51577 0.22468 0.51948 0.24997 0.51905 0.24932 0.51920 0.24764 -1.6740 2.7043 -0.1856 3.1859 -102.3895 -87.1617 -92.3159 2.2397 2.8318 3.9896 -8.4338 6.7940 1.6398 2.2397 2.8318 3.9896 -179.4315 -0.8796 -28.0793 11.3039 6.8719 -7.2583 7.9297 -1.1675 -14.0028 -16.1512 -6412.6171 -648.2303 -327.8514 -22.0572 256.9259 32.3282 38.7983 7.8107 18.1551 -931.7917 -1016.1993 -161.7916 30.5102 -1.4459 27.8190 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 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,7,6,10,11,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s10;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541209 0.000000 2.776779 4.663760 0.000000 1.455972 4.119698 2.361612 0.000000 3.663021 2.324643 2.342919 2.365897 0.000000 2.437512 3.709178 3.669445 1.477475 2.784272 0.000000 3.768085 2.466542 4.184780 2.454946 2.466516 1.540496 0.000000 4.289627 1.258167 3.667428 2.862999 1.406495 2.553698 1.528170 0.000000 2.403336 3.673486 1.259094 1.400053 1.428311 2.508183 2.930606 2.549596 0.000000 1.514324 6.431072 3.197520 2.430904 4.490452 3.569911 4.671426 5.192054 3.163897 0.000000 2.412858 7.779754 4.085776 3.704790 5.734560 4.767170 6.031066 6.535038 4.331332 1.507535 0.000000 3.449980 8.860561 5.467978 4.758945 6.953543 5.583390 6.887162 7.604981 5.592936 2.547036 1.416110 0.000000 3.039258 8.171540 3.956607 4.283543 5.960629 5.468837 6.728299 6.971159 4.539393 2.527376 1.419369 2.448706 0.000000 4.623282 10.128850 6.481933 6.010675 8.146442 6.836156 8.201596 8.872997 6.751210 3.843643 2.455485 1.413786 2.829001 0.000000 4.319628 9.527075 5.265905 5.636571 7.312559 6.737095 8.063458 8.331190 5.903284 3.827073 2.453514 2.825128 1.410966 2.449261 0.000000 4.976217 10.428153 6.398696 6.379976 8.303245 7.338664 8.722413 9.194473 6.883130 4.343179 2.835759 2.448025 2.449944 1.413719 1.415996 0.000000 2.584646 4.599229 4.450456 2.094189 3.811453 1.101662 2.188476 3.498655 3.383829 3.493840 4.619840 5.176757 5.546968 6.450268 6.745353 7.139476 0.000000 2.776384 3.946725 3.978576 2.135043 3.113818 1.109471 2.197997 2.922166 2.913898 4.164408 5.136620 5.956925 5.657102 7.082768 6.825833 7.465421 1.789151 0.000000 4.065674 2.933168 4.507257 2.793992 2.976975 2.185195 1.107094 2.140040 3.331401 4.634227 6.084925 6.857683 6.925204 8.234344 8.286281 8.868224 2.461373 3.105320 0.000000 4.607367 2.637358 5.187746 3.415045 3.329754 2.188604 1.101844 2.142995 3.931014 5.605949 6.904545 7.667662 7.624357 8.958003 8.915365 9.519110 2.609854 2.483244 1.781494 0.000000 2.142278 6.562250 4.016913 2.761808 4.894310 3.590510 4.576457 5.344324 3.737859 1.106091 2.185834 2.676565 3.462228 4.085098 4.635128 4.884736 3.231744 4.352893 4.335098 5.448211 0.000000 2.120276 6.168884 2.584835 2.550414 4.115592 3.914579 4.753956 4.991403 2.811562 1.103834 2.173938 3.350961 2.772823 4.542111 4.131727 4.854240 4.066149 4.581118 4.647765 5.790263 1.814719 0.000000 4.454126 2.537290 2.509965 3.276311 1.025670 3.797998 3.402993 2.086274 2.074899 5.190230 6.355302 7.649219 6.405060 8.784385 7.720982 8.816795 4.834270 4.029838 3.858946 4.177925 5.688300 4.661857 0.000000 3.682752 8.833007 5.919347 4.836155 7.116631 5.470244 6.698894 7.590574 5.846726 2.760603 2.179197 1.097075 3.442949 2.179216 3.922189 3.441638 4.879126 5.952184 6.550484 7.417419 2.430397 3.643016 7.897433 0.000000 2.957223 7.549626 3.110845 3.954885 5.267799 5.246841 6.391873 6.406736 3.889538 2.714612 2.173988 3.436852 1.096098 3.925020 2.185109 3.448193 5.540825 5.395145 6.661150 7.324012 3.791147 2.629577 5.585870 4.341258 0.000000 5.511117 10.988936 7.517999 6.878120 9.088456 7.585756 8.948547 9.730981 7.716550 4.723963 3.446974 2.178986 3.924659 1.095659 3.442965 2.179644 7.077922 7.842030 8.931907 9.648960 4.775023 5.471396 9.770141 2.508489 5.020669 0.000000 5.056510 9.990078 5.584062 6.292652 7.729672 7.428602 8.724874 8.842053 6.365723 4.701676 3.445571 3.920763 2.175515 3.441844 1.095637 2.180509 7.552193 7.428211 9.018889 9.580584 5.597661 4.861596 8.020631 5.017820 2.518055 4.348131 0.000000 6.032998 11.476006 7.390682 7.446094 9.337637 8.378923 9.784890 10.247948 7.921355 5.439043 3.931640 3.441414 3.442520 2.179546 2.182037 1.095883 8.169663 8.449751 9.952110 10.560837 5.961867 5.928568 9.822360 4.347114 4.354943 2.511052 2.512198 0.000000 1.7570148 0.2145254 0.1974400 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 178 178 178 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7260 NPrTT= 37500 LenC2= 6389 LenP2D= 21243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.07D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.217628424091 -760.003726159448 0.213902264643 -760.455382208045 -0.451656048598 -760.539746911311 -0.084364703266 -760.545675534269 -0.005928622958 -760.549378308414 -0.003702774145 -760.549583155723 -0.000204847309 -760.549605829839 -0.000022674116 -760.549610103763 -0.000004273924 -760.549702656728 -0.000092552965 -760.549702600738 0.000000055990 -760.549702885724 -0.000000284986 -760.549702962919 -0.000000077195 -760.549702985449 -0.000000022530 -760.549702986794 -0.000000001345 -760.549702986800 -0.000000000006 -760.549702986804 -0.000000000003 -760.549702987 17 7.576883575288e+02 -3.867524094001e+03 1.303781636274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58619177e-01 1.06396288e+00 -7.30240631e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.026349365 -0.002107375 -0.004859727 0.071744749 -0.006092877 -0.013698168 -0.038094049 -0.052674312 0.019901604 0.043148544 -0.006797420 -0.014791003 -0.011170617 0.016819586 -0.003162293 -0.003079222 0.009534054 0.004229589 0.001598569 0.017189247 0.000402192 -0.053226123 -0.007483535 0.012186478 0.039995435 0.048396217 -0.011017022 -0.006067673 -0.005368976 -0.000451936 0.004074591 0.002947031 0.013595640 0.001287237 0.003003061 0.002630673 0.004635272 -0.006932516 -0.001321250 -0.007763108 0.008173011 0.000793587 -0.000703636 -0.008327850 -0.005807973 -0.009932709 0.000456004 -0.003771337 0.004029699 -0.007220082 0.000348363 -0.000478110 -0.003526251 0.004318678 -0.001842548 -0.004573151 -0.002645910 -0.001414914 -0.006245248 0.003280284 -0.001628105 0.002433240 0.001342239 -0.000808212 0.002045437 -0.000427282 -0.002892395 0.004852308 -0.000736955 0.002087775 0.003876387 0.003271467 0.002213336 -0.002115843 0.000251318 -0.003377550 0.003534535 0.000545332 -0.001400926 -0.003610575 -0.002548447 -0.004585945 -0.000184108 -0.001858141 0.071744749 0.016119926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.566672292397 -760.566694731502 -0.000022439105 -760.566693862584 0.000000868918 -760.566694942070 -0.000001079485 -760.566694951314 -0.000000009244 -760.566694962443 -0.000000011129 -760.566694962924 -0.000000000481 -760.566694962950 -0.000000000027 -760.566694962947 0.000000000003 -760.566694963 9 7.570105528723e+02 -3.842626804044e+03 1.291709660172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817380 -18.764142 -18.758132 -14.086317 -14.059517 -10.049714 -10.033432 -9.967672 -9.956539 -9.939249 -9.921176 -9.913877 -9.912569 -9.912053 -9.910088 -9.907912 -1.014142 -0.978619 -0.961046 -0.877605 -0.820058 -0.781062 -0.731851 -0.700158 -0.679144 -0.642606 -0.624784 -0.594004 -0.551903 -0.536391 -0.529051 -0.502222 -0.477587 -0.467631 -0.455495 -0.426721 -0.421664 -0.418982 -0.402481 -0.399131 -0.388586 -0.380766 -0.374491 -0.373869 -0.366509 -0.360820 -0.340169 -0.330830 -0.325913 -0.307095 -0.303856 -0.259435 -0.251988 -0.245859 -0.232106 -0.227855 -0.225291 -0.216940 -0.072718 -0.056815 -0.041990 -0.017805 0.011115 0.057591 0.071221 0.074624 0.089211 0.091690 0.096840 0.101110 0.120590 0.122528 0.128724 0.136229 0.141256 0.147196 0.150452 0.155815 0.158909 0.167840 0.180587 0.188676 0.210835 0.219178 0.224626 0.236023 0.249740 0.252562 0.259235 0.263080 0.274810 0.275283 0.279878 0.299427 0.315269 0.323744 0.326880 0.335670 0.339582 0.343808 0.352190 0.355034 0.359719 0.367980 0.372155 0.378093 0.387453 0.399752 0.401747 0.411301 0.420325 0.424943 0.439956 0.442607 0.468375 0.475850 0.479622 0.497602 0.516127 0.530017 0.551775 0.591841 0.603432 0.608871 0.620325 0.639036 0.653206 0.673189 0.691053 0.707047 0.722462 0.738054 0.748635 0.753796 0.773881 0.779533 0.822013 0.838287 0.855092 0.868720 0.889248 0.898644 0.904636 0.916746 0.918529 0.949064 0.972367 0.986881 1.002215 1.022806 1.039793 1.075708 1.083956 1.117702 1.124617 1.135526 1.143302 1.178265 1.242499 1.273036 1.276236 1.312500 1.385702 1.434947 1.480122 1.625924 1.675806 1.738117 22.295244 22.335192 22.403754 22.517583 22.521521 22.549525 22.593642 22.609076 22.649072 22.670686 22.771703 31.426191 31.455148 41.484035 41.530333 41.537537 29.118026 29.117328 29.117498 22.047133 22.043787 15.958690 15.958291 15.958100 15.957420 15.955417 15.955062 15.955095 15.956218 15.956136 15.955922 15.954800 2.267435 2.494203 2.652317 2.233866 2.094412 1.539530 1.671368 1.707058 1.609218 1.575606 1.729038 1.868338 1.432683 1.592188 1.493729 1.532376 1.313516 1.134022 1.397250 1.228165 1.763208 1.413190 1.333381 1.563266 1.779253 1.400385 1.346673 1.589108 1.841634 1.810482 1.832086 1.578672 1.080436 1.519482 1.379098 2.109718 2.182562 2.367555 1.216737 1.425751 2.233226 2.208133 2.227294 1.721627 1.387837 2.391042 2.598703 1.729686 1.781790 1.525649 1.302134 1.517748 1.269312 1.498347 1.572028 2.063440 1.188930 1.191503 1.193589 1.487351 1.322763 1.404822 1.425956 1.481459 1.416202 1.725176 2.108994 0.953774 1.177627 1.595630 1.413187 1.430311 1.421950 1.350821 1.420176 1.634661 1.464079 1.651530 1.456668 2.012078 1.514584 1.475776 1.960635 1.954166 1.547215 2.013641 1.721948 1.688385 2.510758 1.608131 1.851939 1.723469 1.635064 2.143575 1.887388 1.956551 2.652106 2.346385 2.313319 2.332065 2.165677 2.627947 2.222157 2.259913 2.292638 2.239681 2.108474 2.136641 3.092202 2.369873 1.973472 2.211084 2.558307 2.635620 2.603007 2.627452 2.438529 2.530216 2.544754 2.776244 2.587609 2.742165 2.766572 2.763335 2.865611 2.837386 2.893952 2.998155 2.905722 2.786710 2.862239 2.865663 3.034088 2.704569 3.058532 2.613418 2.737658 2.803640 2.677864 2.764608 2.630619 2.657127 2.850695 3.139627 2.969627 2.709552 3.565072 3.649192 2.944405 5.108797 5.153768 5.148800 57.408041 57.401763 57.403338 57.405487 57.407265 57.406191 57.395968 57.384461 57.387043 57.395777 57.381293 80.072443 80.075626 105.845680 105.843831 105.844487 7.570105528723D+02 PT1685.600S 2017-11-13T18:43:11.000+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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.237159 -0.183666 -0.203591 -0.064128 -0.420394 -0.381959 -0.483784 0.163439 0.246717 -0.426614 0.476563 -0.452416 -0.352546 -0.222704 -0.225745 -0.238336 0.246339 0.241124 0.258357 0.252028 0.215781 0.246217 0.354209 0.237395 0.259543 0.230544 0.231627 0.233160 0.00000 -10.04971 -10.03343 -9.96767 -9.95654 -9.93925 -9.92118 -9.91388 -9.91257 -9.91205 -9.91009 -9.90791 -1.01414 -0.97862 -0.96105 -0.87761 -0.82006 -0.78106 -0.73185 -0.70016 -0.67914 -0.64261 -0.62478 -0.59400 -0.55190 -0.53639 -0.52905 -0.50222 -0.47759 -0.46763 -0.45550 -0.42672 -0.42166 -0.41898 -0.40248 -0.39913 -0.38859 -0.38077 -0.37449 -0.37387 -0.36651 -0.36082 -0.34017 -0.33083 -0.32591 -0.30709 -0.30386 -0.25944 -0.25199 -0.24586 -0.23211 -0.22785 -0.22529 -0.21694 -0.07272 -0.05682 -0.04199 -0.01781 0.01111 0.05759 0.07122 0.07462 0.08921 0.09169 0.09684 0.10111 0.12059 0.12253 0.12872 0.13623 0.14126 0.14720 0.15045 0.15582 0.15891 0.16784 0.18059 0.18868 0.21084 0.21918 0.22463 0.23602 0.24974 0.25256 0.25923 0.26308 0.27481 0.27528 0.27988 0.29943 0.31527 0.32374 0.32688 0.33567 0.33958 0.34381 0.35219 0.35503 0.35972 0.36798 0.37216 0.37809 0.38745 0.39975 0.40175 0.41130 0.42032 0.42494 0.43996 0.44261 0.46837 0.47585 0.47962 0.49760 0.51613 0.53002 0.55178 0.59184 0.60343 0.60887 0.62033 0.63904 0.65321 0.67319 0.69105 0.70705 0.72246 0.73805 0.74864 0.75380 0.77388 0.77953 0.82201 0.83829 0.85509 0.86872 0.88925 0.89864 0.90464 0.91675 0.91853 0.94906 0.97237 0.98688 1.00221 1.02281 1.03979 1.07571 1.08396 1.11770 1.12462 1.13553 1.14330 1.17826 1.24250 1.27304 1.27624 1.31250 1.38570 1.43495 1.48012 1.62592 1.67581 1.73812 22.29524 22.33519 22.40375 22.51758 22.52152 22.54953 22.59364 22.60908 22.64907 22.67069 22.77170 31.42619 31.45515 41.48403 41.53033 41.53754 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81738 -18.76414 -18.75813 -14.08632 -14.05952 -10.04971 -10.03343 -9.96767 -9.95654 -9.93925 -9.92118 -9.91388 -9.91257 -9.91205 -9.91009 -9.90791 -1.01414 -0.97862 -0.96105 -0.87761 -0.82006 -0.78106 -0.73185 -0.70016 -0.67914 -0.64261 -0.62478 -0.59400 -0.55190 -0.53639 -0.52905 -0.50222 -0.47759 -0.46763 -0.45550 -0.42672 -0.42166 -0.41898 -0.40248 -0.39913 -0.38859 -0.38077 -0.37449 -0.37387 -0.36651 -0.36082 -0.34017 -0.33083 -0.32591 -0.30709 -0.30386 -0.25944 -0.25199 -0.24586 -0.23211 -0.22785 -0.22529 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 1.13267 0.85898 0.97043 0.95939 0.82921 1.40073 1.08836 0.16054 0.46856 0.34863 1.13254 0.85915 0.97785 0.85280 1.04721 1.31588 1.00764 0.22119 0.43842 0.36616 1.13252 0.85917 0.97448 0.85517 1.21474 1.10777 1.05577 0.37589 0.29196 0.38571 1.15940 0.83085 0.84448 0.70427 0.81179 0.98499 1.19530 0.06963 0.09157 0.38326 1.15921 0.83105 0.83261 0.71953 0.96066 0.99919 1.15402 0.07343 0.19370 0.47553 1.17431 0.81427 0.73585 0.62832 0.85211 0.86614 0.92055 0.06586 0.14444 0.17651 1.17422 0.81422 0.72750 0.63990 0.87995 0.88347 0.93485 0.06284 0.14433 0.20654 1.17460 0.81416 0.79649 0.24587 0.85636 0.88887 0.71918 0.04353 0.14323 0.16198 1.17446 0.81442 0.79656 0.12902 0.84419 0.86270 0.79463 0.08197 0.08731 0.15342 1.17444 0.81401 0.74764 0.70336 0.84097 0.98128 0.76376 0.07077 0.23390 0.09172 1.17437 0.81402 0.75665 0.38857 0.88658 0.90623 0.80092 -0.14404 -0.19358 0.15173 1.17441 0.81405 0.75395 0.55130 0.91193 0.91096 0.78266 0.08500 0.19403 0.24709 1.17441 0.81403 0.75553 0.56256 0.92499 0.91053 0.76948 0.10500 0.13952 0.19369 1.17442 0.81416 0.75616 0.51628 0.91476 0.91015 0.77917 0.07499 0.07975 0.20084 1.17442 0.81415 0.75660 0.51736 0.90628 0.91674 0.78084 -0.01520 0.13626 0.23104 1.17444 0.81417 0.75743 0.52858 0.92844 0.89395 0.77514 0.14014 0.00294 0.21578 0.51172 0.23924 0.51104 0.24364 0.50530 0.23507 0.50563 0.24104 0.51582 0.27646 0.51088 0.24737 0.48134 0.16006 0.51612 0.25379 0.51187 0.21900 0.51592 0.25631 0.51557 0.25518 0.51573 0.25417 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.217491 -0.218855 -0.253180 -0.075544 -0.398933 -0.378359 -0.467816 0.155734 0.261332 -0.421847 0.458529 -0.425381 -0.349743 -0.220680 -0.218498 -0.231005 0.249041 0.245319 0.259636 0.253328 0.207717 0.241751 0.358595 0.230090 0.269130 0.227770 0.229257 0.230103 0.00000 -7.93940661e-01 1.31734077e+00 1.55231921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0180 3.3483 0.3946 3.9293 -103.4721 -86.6250 -93.1036 4.4942 0.1201 3.1539 -9.0719 7.7752 1.2966 4.4942 0.1201 3.1539 -217.5694 3.8785 -15.0747 9.6456 11.9300 -19.9161 19.4746 -1.4150 -6.5633 -13.4873 -6777.7245 -705.6296 -218.6250 44.7519 139.4780 10.0908 8.0144 31.8114 -12.8482 -970.2819 -1067.6406 -155.6920 27.4975 8.4815 15.1575 0 -760.566695 8.502E-9 4.775E-5 -6.7447194,5.7807041,0.9640152,3.3413269,0.0893242,2.3448391 C01 [X(C11H12N2O3)] -0.7939407 1.3173408 0.1552319 @ 0.000006446 -0.000017339 -0.000099631 0.000142965 -0.000037961 0.000013382 -0.000118482 -0.000091075 0.000001797 -0.000004045 -0.000017386 0.000083315 -0.000168753 0.000048432 0.000023257 0.000039880 0.000025626 -0.000055665 0.000011703 0.000007784 0.000004862 -0.000137199 0.000041705 -0.000047073 0.000225211 0.000079550 0.000016119 -0.000061120 -0.000020445 0.000048447 0.000049450 0.000016725 0.000020941 -0.000012590 -0.000005150 -0.000003661 -0.000021021 -0.000014264 -0.000002409 -0.000005245 0.000007689 -0.000006374 0.000010386 -0.000008181 -0.000000829 -0.000008584 0.000001341 0.000003555 0.000007023 -0.000011898 0.000003677 0.000004412 -0.000007813 0.000006842 -0.000005816 -0.000011556 0.000003992 -0.000004138 -0.000008086 -0.000001762 0.000008128 0.000001754 -0.000000810 0.000023249 0.000005609 -0.000003731 0.000012158 0.000010803 0.000000693 0.000003648 0.000006266 -0.000002222 0.000006345 -0.000001619 -0.000001799 -0.000000984 0.000002376 -0.000003541 -0.000000480 -0.000002265 0.000001140 -0.000002549 -0.000000623 -0.000002511 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,7,6,10,11,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s10;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000207432 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,6,10,11,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s10;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16343.inp" -scrdir="/scratch/" chk=000207432-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 000207432 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000231 0.000049 0.030836 0.013521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.779247e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.3399187638 184 432 184 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,7,6,10,11,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s10;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541208 0.000000 2.776779 4.663759 0.000000 1.455972 4.119697 2.361612 0.000000 3.663021 2.324643 2.342918 2.365897 0.000000 2.437512 3.709178 3.669444 1.477474 2.784272 0.000000 3.768085 2.466542 4.184779 2.454945 2.466517 1.540495 0.000000 4.289627 1.258166 3.667427 2.863000 1.406495 2.553698 1.528170 0.000000 2.403335 3.673486 1.259093 1.400053 1.428312 2.508183 2.930606 2.549596 0.000000 1.514324 6.431072 3.197520 2.430904 4.490452 3.569911 4.671425 5.192054 3.163897 0.000000 2.412858 7.779754 4.085776 3.704790 5.734560 4.767170 6.031065 6.535038 4.331332 1.507534 0.000000 3.449980 8.860561 5.467978 4.758945 6.953544 5.583390 6.887162 7.604982 5.592937 2.547036 1.416109 0.000000 3.039258 8.171540 3.956607 4.283543 5.960629 5.468837 6.728298 6.971160 4.539392 2.527376 1.419369 2.448706 0.000000 4.623282 10.128850 6.481933 6.010675 8.146442 6.836156 8.201595 8.872997 6.751210 3.843642 2.455484 1.413786 2.829001 0.000000 4.319628 9.527075 5.265906 5.636571 7.312559 6.737095 8.063457 8.331191 5.903284 3.827074 2.453515 2.825127 1.410966 2.449260 0.000000 4.976217 10.428153 6.398696 6.379976 8.303246 7.338664 8.722412 9.194473 6.883130 4.343178 2.835759 2.448025 2.449944 1.413719 1.415996 0.000000 2.584646 4.599229 4.450455 2.094189 3.811453 1.101662 2.188475 3.498655 3.383828 3.493840 4.619840 5.176758 5.546968 6.450269 6.745353 7.139477 0.000000 2.776384 3.946726 3.978576 2.135043 3.113819 1.109471 2.197997 2.922166 2.913898 4.164408 5.136619 5.956925 5.657102 7.082767 6.825833 7.465420 1.789150 0.000000 4.065675 2.933168 4.507257 2.793992 2.976976 2.185195 1.107094 2.140041 3.331402 4.634228 6.084926 6.857684 6.925204 8.234344 8.286282 8.868224 2.461372 3.105320 0.000000 4.607367 2.637358 5.187746 3.415046 3.329754 2.188604 1.101845 2.142995 3.931014 5.605949 6.904545 7.667663 7.624358 8.958003 8.915365 9.519110 2.609853 2.483244 1.781494 0.000000 2.142278 6.562249 4.016913 2.761808 4.894310 3.590510 4.576457 5.344325 3.737859 1.106091 2.185833 2.676566 3.462228 4.085098 4.635128 4.884736 3.231744 4.352893 4.335098 5.448211 0.000000 2.120276 6.168884 2.584834 2.550414 4.115592 3.914579 4.753956 4.991403 2.811561 1.103835 2.173938 3.350962 2.772823 4.542111 4.131727 4.854240 4.066149 4.581118 4.647765 5.790263 1.814719 0.000000 4.454125 2.537290 2.509965 3.276311 1.025670 3.797998 3.402994 2.086274 2.074899 5.190230 6.355302 7.649219 6.405060 8.784385 7.720981 8.816794 4.834269 4.029839 3.858946 4.177925 5.688300 4.661856 0.000000 3.682753 8.833007 5.919347 4.836155 7.116631 5.470244 6.698894 7.590574 5.846726 2.760603 2.179197 1.097076 3.442949 2.179216 3.922189 3.441638 4.879126 5.952183 6.550484 7.417420 2.430397 3.643016 7.897433 0.000000 2.957224 7.549626 3.110845 3.954886 5.267799 5.246841 6.391873 6.406737 3.889538 2.714612 2.173989 3.436852 1.096098 3.925020 2.185109 3.448193 5.540825 5.395145 6.661150 7.324012 3.791147 2.629576 5.585870 4.341259 0.000000 5.511117 10.988935 7.517998 6.878120 9.088456 7.585756 8.948546 9.730981 7.716549 4.723962 3.446974 2.178985 3.924658 1.095658 3.442964 2.179644 7.077922 7.842029 8.931907 9.648960 4.775023 5.471396 9.770140 2.508489 5.020668 0.000000 5.056510 9.990078 5.584062 6.292652 7.729672 7.428602 8.724874 8.842054 6.365723 4.701677 3.445572 3.920763 2.175515 3.441844 1.095637 2.180510 7.552194 7.428211 9.018889 9.580585 5.597661 4.861596 8.020630 5.017821 2.518055 4.348131 0.000000 6.032998 11.476005 7.390682 7.446094 9.337637 8.378923 9.784889 10.247948 7.921355 5.439043 3.931640 3.441414 3.442520 2.179546 2.182036 1.095883 8.169663 8.449750 9.952110 10.560837 5.961866 5.928568 9.822359 4.347114 4.354942 2.511052 2.512198 0.000000 C11H12N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,7,6,10,11,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s4;s6;s2s5s7;s3s4s5;s1;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s10;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7570149 0.2145254 0.1974400 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= 7260 NPrTT= 37500 LenC2= 6389 LenP2D= 21243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.07D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.230003131235 -759.899252482562 0.330750648673 -760.370248783697 -0.470996301136 -760.561158351979 -0.190909568282 -760.563024513736 -0.001866161757 -760.566339248599 -0.003314734863 -760.566477895511 -0.000138646912 -760.566543238387 -0.000065342876 -760.566560260764 -0.000017022376 -760.566700693213 -0.000140432449 -760.566699492782 0.000001200430 -760.566701222422 -0.000001729639 -760.566701230892 -0.000000008470 -760.566701248805 -0.000000017914 -760.566701250157 -0.000000001352 -760.566701250313 -0.000000000156 -760.566701250326 -0.000000000013 -760.566701250325 0.000000000000 -760.566701250 18 7.570105179537e+02 -3.842626748826e+03 1.291709610858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022843. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 3.44D+02 6.96D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.41D+02 2.27D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 4.28D-01 7.16D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 3.01D-04 1.99D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 5.87D-08 2.54D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 3.05D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 9.93D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.448 2.129 135.772 -7.611 -7.285 78.961 350.802 9.188 277.062 -17.645 -19.654 131.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1377.500S 2017-11-13T18:49:10.000+01:00 -18.81738 -18.76414 -18.75813 -14.08632 -14.05952 -10.04971 -10.03343 -9.96767 -9.95654 -9.93925 -9.92118 -9.91388 -9.91257 -9.91206 -9.91009 -9.90792 -1.01414 -0.97862 -0.96105 -0.87761 -0.82006 -0.78106 -0.73185 -0.70016 -0.67915 -0.64261 -0.62478 -0.59400 -0.55191 -0.53639 -0.52905 -0.50222 -0.47759 -0.46763 -0.45550 -0.42672 -0.42166 -0.41898 -0.40248 -0.39913 -0.38858 -0.38077 -0.37449 -0.37387 -0.36651 -0.36082 -0.34017 -0.33083 -0.32592 -0.30710 -0.30386 -0.25944 -0.25199 -0.24586 -0.23211 -0.22786 -0.22529 -0.21694 -0.07272 -0.05682 -0.04199 -0.01781 0.01111 0.05759 0.07122 0.07462 0.08921 0.09169 0.09684 0.10111 0.12059 0.12253 0.12872 0.13623 0.14126 0.14720 0.15045 0.15582 0.15891 0.16784 0.18059 0.18868 0.21083 0.21917 0.22462 0.23603 0.24974 0.25255 0.25923 0.26308 0.27478 0.27527 0.27987 0.29941 0.31527 0.32375 0.32688 0.33567 0.33958 0.34380 0.35219 0.35503 0.35972 0.36798 0.37216 0.37810 0.38746 0.39972 0.40172 0.41131 0.42033 0.42494 0.43995 0.44260 0.46838 0.47585 0.47962 0.49760 0.51613 0.53002 0.55178 0.59184 0.60343 0.60888 0.62033 0.63903 0.65325 0.67319 0.69106 0.70705 0.72246 0.73805 0.74863 0.75379 0.77388 0.77954 0.82201 0.83829 0.85509 0.86872 0.88925 0.89864 0.90463 0.91675 0.91853 0.94906 0.97236 0.98688 1.00221 1.02280 1.03981 1.07570 1.08394 1.11771 1.12461 1.13552 1.14330 1.17826 1.24249 1.27303 1.27623 1.31250 1.38570 1.43495 1.48013 1.62592 1.67581 1.73812 22.29524 22.33519 22.40376 22.51758 22.52152 22.54952 22.59364 22.60907 22.64907 22.67068 22.77170 31.42619 31.45515 41.48403 41.53033 41.53754 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.217503 -0.218855 -0.253203 -0.075572 -0.398944 -0.378369 -0.467814 0.155715 0.261405 -0.421785 0.458472 -0.425362 -0.349721 -0.220697 -0.218499 -0.230985 0.249044 0.245317 0.259637 0.253330 0.207714 0.241729 0.358595 0.230089 0.269132 0.227776 0.229259 0.230094 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 O O O N N C C C C C C C C C C C -0.217503 -0.218855 -0.253203 -0.075572 -0.040349 0.115992 0.045154 0.155715 0.261405 0.027658 0.458472 -0.195273 -0.080589 0.007079 0.010760 -0.000891 0.00000 8.06661428e-01 -1.31432628e+00 1.07720268e-01 2.12447988e+02 2.12930464e+00 1.35772173e+02 -7.61082427e+00 -7.28545836e+00 7.89605545e+01 -4.0361 -0.0007 -0.0003 -0.0003 0.7424 9.4967 13.6658 35.3669 37.2970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4183 35.3647 37.2933 80.9131 94.2501 132.4250 162.6235 211.5650 228.5702 283.8902 330.8018 359.6921 362.8482 403.7295 436.4413 455.2886 494.5296 527.4955 575.0055 585.9932 616.6654 673.2917 681.8823 701.1188 726.6556 754.2479 760.6055 803.8588 831.2959 857.1186 881.7494 925.3677 931.9404 979.9985 982.7306 990.5481 997.8205 1000.7894 1026.2153 1032.7330 1072.5752 1088.2024 1149.9802 1172.7682 1175.7923 1186.8921 1195.9559 1208.5218 1229.8350 1277.3189 1311.1166 1325.0615 1331.1726 1349.3151 1367.2033 1382.9188 1387.5254 1440.1631 1441.7133 1474.5033 1485.6428 1494.5190 1595.8422 1616.1503 1640.5963 1652.5227 2975.3199 2999.7399 3009.4362 3072.4185 3085.9520 3099.5354 3119.5748 3128.2450 3139.6610 3151.0725 3165.4813 3517.7839 5.4392 4.1956 6.8761 4.6673 4.9425 4.6596 7.8764 2.4180 4.5567 3.9114 5.2138 3.5196 9.4067 2.8102 5.4799 4.1712 3.7967 3.5334 3.5588 5.3105 6.3111 2.8659 6.9315 2.1209 3.1569 1.6662 1.9515 2.5961 3.8864 1.2505 4.1669 2.4202 1.6184 1.4749 1.5965 5.8889 1.9258 1.3834 2.1826 3.3716 2.4188 1.5156 3.5557 1.0718 1.0956 1.1329 2.1988 1.3362 2.4013 1.8547 1.8138 1.2792 2.4177 1.3379 1.7673 1.8106 8.3685 1.0879 2.1921 1.1099 2.4100 1.0922 6.1567 6.1062 11.3193 5.3916 1.0694 1.0579 1.0650 1.1079 1.0949 1.0970 1.0868 1.0871 1.0920 1.0967 1.1017 1.0768 0.0005 0.0031 0.0056 0.0180 0.0259 0.0481 0.1227 0.0638 0.1403 0.1857 0.3362 0.2683 0.7297 0.2699 0.6150 0.5094 0.5471 0.5793 0.6933 1.0744 1.4140 0.7654 1.8989 0.6142 0.9821 0.5585 0.6652 0.9884 1.5824 0.5413 1.9087 1.2211 0.8282 0.8346 0.9084 3.4044 1.1297 0.8164 1.3542 2.1187 1.6395 1.0575 2.7705 0.8685 0.8924 0.9403 1.8529 1.1498 2.1399 1.7829 1.8371 1.3233 2.5242 1.4352 1.9464 2.0401 9.4925 1.3294 2.6845 1.4218 3.1340 1.4374 9.2380 9.3970 17.9503 8.6749 5.5776 5.6089 5.6828 6.1620 6.1432 6.2096 6.2316 6.2678 6.3420 6.4158 6.5042 7.8507 1.3169 1.0963 0.3041 3.8425 1.3352 1.1540 5.3515 3.7465 5.3187 12.5716 2.4973 10.7977 13.4980 0.5803 16.3284 2.1156 12.3425 8.3742 4.3234 1.7900 0.3065 11.8760 18.1392 36.4054 49.6163 39.7420 132.3896 9.8790 28.6911 0.5394 46.7218 0.4735 2.0205 0.3481 0.5103 0.1128 13.0576 1.5940 7.3890 7.6274 2.1160 7.6535 3.2977 2.3449 11.4743 22.2168 270.6434 26.1320 9.3801 121.6522 61.9624 3.5943 78.4126 22.5310 1.7542 94.5304 1.3814 15.2400 10.9079 4.8679 7.2211 21.1215 1.4864 0.1846 203.4045 488.0655 41.6682 36.8311 10.4064 10.7710 12.7488 7.6091 6.1750 0.8951 16.4063 29.4358 23.9179 52.3896 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.19 0.01 -0.03 -0.18 -0.01 -0.15 0.09 0.11 0.00 0.09 0.00 -0.09 -0.04 0.05 0.08 0.07 -0.05 0.07 -0.05 -0.07 -0.02 -0.10 -0.01 -0.08 0.05 0.05 0.00 0.21 0.01 0.02 0.08 0.00 -0.07 -0.01 0.04 0.13 0.02 -0.05 -0.05 -0.14 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