Gaussian 09 GINC-KIMIK2066 CBGUSER 000036795 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:13,14,11,9,12,5,7,6,4,10,8,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s9;s10s11;s3;s2;s4;s5;s5;s7;s7;s9;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6981.inp" -scrdir="/scratch/" chk=000036795.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036795 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 4 8 10 14 7 13 21 5 7 15 6 16 17 8 9 18 19 10 11 20 12 12 22 23 24 25 26 27 28 29 1.4521 1.3714 1.3561 1.4292 1.4339 1.4649 1.0195 1.5366 1.52 1.0999 1.4799 1.0936 1.0953 1.3864 1.3828 1.0979 1.098 1.3813 1.3973 1.0846 1.396 1.405 1.0867 1.0853 1.0943 1.0948 1.0946 1.0952 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 10 7 7 13 1 1 1 5 5 7 4 4 4 6 6 16 5 5 8 3 3 3 4 4 18 1 1 6 6 6 11 2 2 8 9 9 12 10 10 11 3 3 3 24 24 25 2 2 2 27 27 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 14 13 21 21 5 7 15 7 15 15 6 16 17 16 17 17 8 9 9 4 18 19 18 19 19 6 10 10 11 20 20 8 12 12 12 22 22 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 103.958 117.2435 111.7822 110.1689 109.1608 108.7999 108.9188 106.5687 112.561 109.9117 109.8896 99.1359 111.7379 112.6627 113.2481 109.732 109.9755 109.4911 129.5608 120.8751 111.2895 110.949 110.9473 108.6354 109.0287 105.8093 113.4672 124.5547 121.9698 118.1656 121.2436 120.5895 121.5163 120.7248 117.7585 120.6441 119.7005 119.6536 120.582 123.4087 116.0091 109.3212 111.3379 111.0723 108.0862 107.6388 109.2666 111.4262 111.4385 107.1972 112.1818 107.1336 107.1422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 8 4 4 14 14 10 10 10 13 13 13 21 21 21 7 7 7 21 21 21 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 4 4 16 16 17 17 5 5 9 9 5 5 8 8 1 1 6 6 6 6 20 20 2 2 8 8 9 9 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 8 8 10 10 14 14 14 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 7 15 6 10 8 12 27 28 29 4 18 19 4 18 19 24 25 26 24 25 26 6 16 17 6 16 17 6 16 17 3 18 19 3 18 19 3 18 19 8 9 8 9 8 9 1 10 1 10 11 20 11 20 2 12 2 12 12 22 12 22 11 23 11 23 10 23 10 23 21.7781 144.8104 -96.6876 -12.4648 168.5677 179.9951 -0.2451 63.2499 -62.8941 -179.8307 179.5541 -59.3544 57.963 -58.8901 62.2014 179.5188 -179.2293 61.4201 -60.5957 58.6348 -60.7157 177.2684 -22.0611 -141.6986 93.8973 -142.8794 97.4831 -26.921 94.2791 -25.3584 -149.7625 179.0978 56.6615 -58.2005 -60.1521 177.4116 62.5496 62.7018 -59.7345 -174.5965 14.4394 -168.7036 132.9523 -50.1907 -103.7431 73.1139 -2.0019 176.9957 -179.1791 -0.1815 -176.9994 2.5884 -0.4518 179.136 -0.716 179.5173 -179.5996 0.6338 0.6189 -179.866 -178.9717 0.5434 179.7754 -0.0611 -0.456 179.7075 -0.1662 179.6819 -179.6815 0.1666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6004 LenP2D= 20160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.92D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00449 0.00558 0.00870 0.01307 0.01647 0.01818 0.02066 0.02097 0.02107 0.02217 0.02233 0.02246 0.02261 0.02268 0.02344 0.03866 0.04611 0.04894 0.05284 0.05601 0.05752 0.06962 0.07548 0.07908 0.08367 0.09102 0.09175 0.10207 0.10693 0.11782 0.12650 0.15107 0.15635 0.15980 0.15993 0.16001 0.16020 0.16037 0.16142 0.16197 0.16503 0.20913 0.21160 0.22179 0.22853 0.23087 0.24384 0.24447 0.24703 0.27664 0.29090 0.29954 0.32192 0.33699 0.33949 0.33996 0.34086 0.34220 0.34240 0.34279 0.34298 0.34319 0.34404 0.34574 0.35168 0.35383 0.35552 0.35687 0.36684 0.39633 0.40602 0.41383 0.43966 0.44277 0.45517 0.46134 0.47324 0.48803 0.50071 0.55243 RFO step: Lambda=-1.34204212D-07. 1 2 3 0.00156366 0.00000197 0.00000000 0.00000136 0.00000056 0.00000056 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.86067 2.65940 2.64965 2.76612 2.79050 2.78947 1.94462 2.94037 2.91275 2.08740 2.87943 2.09080 2.08580 2.66299 2.66222 2.10858 2.09288 2.67482 2.67412 2.06918 2.68228 2.67859 2.06994 2.06805 2.08711 2.11074 2.08923 2.09367 2.09390 2.07844 1.84891 2.04047 2.00366 1.94595 1.95149 1.85737 1.87334 1.84263 1.97836 1.97334 1.92919 1.79309 1.94866 1.91391 1.93496 1.99419 1.87953 1.88958 2.29067 2.10223 1.92150 1.99062 1.89023 1.89417 1.89677 1.86801 1.98494 2.16931 2.12887 2.06610 2.11062 2.10645 2.04017 2.19379 2.04922 2.11273 2.09310 2.07736 2.10719 2.09543 2.08055 1.91317 1.99652 1.90899 1.88777 1.87779 1.87580 1.94439 1.94468 1.83294 1.91040 1.91517 1.91489 -0.28111 1.84225 -2.38259 0.16155 -2.99288 -3.13246 0.01130 1.06408 -1.07496 3.13625 2.95114 -1.19814 0.87952 -1.09010 1.04381 3.12146 3.12625 1.00281 -1.10201 0.88708 -1.23636 2.94200 0.28951 -1.78489 2.41660 -1.76555 2.44324 0.36154 2.30448 0.23008 -1.85162 3.03193 0.84199 -1.18364 -1.20551 2.88774 0.86210 1.03069 -1.15924 3.09831 -0.19970 2.98301 1.88427 -1.21620 -2.27136 0.91136 0.02984 -3.09925 3.13557 0.00648 3.09394 -0.04469 -0.00235 -3.14098 0.01067 -3.13290 3.13841 -0.00516 -0.00280 3.13908 3.13584 -0.00547 3.13936 0.00274 -0.00005 -3.13667 0.00403 3.14069 -3.13785 -0.00119 0.00003 -0.00011 -0.00003 -0.00004 0.00004 0.00001 0.00002 0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 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 0.00003 -0.00006 -0.00010 -0.00012 -0.00006 0.00001 0.00004 0.00027 -0.00010 0.00005 0.00014 -0.00006 -0.00007 -0.00002 0.00001 0.00003 0.00006 0.00007 0.00004 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00007 0.00011 -0.00019 -0.00011 -0.00007 -0.00017 -0.00028 0.00012 0.00001 0.00027 0.00002 -0.00002 0.00005 0.00012 -0.00017 0.00014 -0.00011 -0.00006 -0.00003 0.00010 -0.00018 0.00001 -0.00003 0.00013 0.00016 -0.00008 0.00003 0.00006 -0.00009 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00004 0.00004 0.00000 0.00003 0.00007 -0.00010 -0.00007 -0.00005 -0.00004 0.00006 0.00003 0.00007 -0.00001 0.00009 -0.00001 0.00003 -0.00004 -0.00006 -0.00044 -0.00068 -0.00072 0.00028 0.00027 0.00017 0.00014 -0.00007 -0.00016 -0.00013 0.00105 0.00110 0.00098 0.00069 0.00074 0.00062 -0.00007 -0.00007 -0.00009 0.00031 0.00032 0.00029 0.00043 0.00062 0.00064 0.00089 0.00107 0.00110 0.00061 0.00080 0.00082 0.00023 0.00024 0.00018 -0.00017 -0.00016 -0.00021 0.00023 0.00024 0.00018 -0.00030 -0.00043 -0.00033 -0.00046 -0.00050 -0.00063 0.00003 0.00004 0.00014 0.00015 0.00015 0.00000 0.00001 -0.00015 -0.00015 -0.00012 -0.00016 -0.00013 -0.00018 -0.00005 -0.00003 0.00010 -0.00001 0.00004 -0.00004 0.00000 0.00020 0.00016 0.00008 0.00003 0.00007 -0.00013 -0.00008 -0.00010 0.00024 0.00011 0.00007 -0.00012 -0.00001 -0.00005 -0.00002 0.00005 0.00005 -0.00005 -0.00006 0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00015 0.00018 -0.00022 -0.00018 -0.00021 0.00000 0.00032 -0.00014 -0.00003 0.00007 -0.00020 -0.00016 -0.00009 0.00013 -0.00007 0.00022 -0.00004 0.00000 -0.00007 0.00006 0.00016 -0.00004 0.00002 -0.00001 -0.00008 -0.00006 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00003 -0.00006 0.00010 -0.00013 -0.00010 0.00008 0.00002 0.00003 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00008 -0.00077 -0.00063 -0.00079 0.00041 0.00049 0.00012 0.00021 -0.00036 -0.00041 -0.00035 0.00262 0.00270 0.00262 0.00197 0.00205 0.00197 0.00000 -0.00009 0.00003 0.00063 0.00055 0.00067 0.00081 0.00103 0.00105 0.00044 0.00066 0.00067 0.00068 0.00090 0.00092 -0.00014 -0.00019 -0.00008 0.00005 0.00000 0.00011 -0.00005 -0.00010 0.00002 -0.00057 -0.00054 -0.00080 -0.00077 -0.00075 -0.00072 0.00011 0.00003 0.00009 0.00000 -0.00013 0.00001 -0.00010 0.00004 -0.00005 -0.00012 0.00004 -0.00003 0.00022 0.00007 0.00008 -0.00007 0.00007 -0.00012 0.00015 -0.00004 -0.00025 -0.00006 -0.00010 0.00009 0.00010 -0.00019 -0.00017 -0.00021 0.00019 0.00011 0.00011 0.00015 -0.00011 0.00000 0.00012 -0.00001 -0.00003 -0.00007 -0.00005 0.00006 0.00001 0.00007 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00009 0.00029 -0.00040 -0.00029 -0.00028 -0.00018 0.00003 -0.00002 -0.00002 0.00034 -0.00018 -0.00018 -0.00004 0.00025 -0.00024 0.00036 -0.00015 -0.00006 -0.00010 0.00016 -0.00001 -0.00003 -0.00001 0.00012 0.00008 -0.00014 0.00005 0.00006 -0.00011 -0.00006 -0.00002 0.00009 -0.00003 0.00003 -0.00001 -0.00005 0.00005 0.00000 0.00006 0.00010 -0.00016 0.00003 -0.00019 -0.00014 0.00014 0.00006 0.00010 0.00002 0.00010 0.00003 0.00005 -0.00006 -0.00014 -0.00121 -0.00131 -0.00151 0.00069 0.00076 0.00029 0.00034 -0.00043 -0.00058 -0.00048 0.00367 0.00380 0.00360 0.00266 0.00279 0.00259 -0.00007 -0.00015 -0.00006 0.00095 0.00086 0.00095 0.00124 0.00164 0.00168 0.00132 0.00173 0.00177 0.00129 0.00170 0.00174 0.00009 0.00005 0.00011 -0.00012 -0.00016 -0.00010 0.00018 0.00014 0.00020 -0.00087 -0.00097 -0.00113 -0.00123 -0.00124 -0.00135 0.00014 0.00007 0.00023 0.00016 0.00002 0.00001 -0.00009 -0.00011 -0.00019 -0.00024 -0.00012 -0.00016 0.00004 0.00002 0.00005 0.00003 0.00006 -0.00008 0.00011 -0.00004 -0.00005 0.00009 -0.00003 0.00012 2.86077 2.65921 2.64948 2.76590 2.79069 2.78958 1.94472 2.94052 2.91263 2.08740 2.87955 2.09079 2.08577 2.66293 2.66217 2.10865 2.09288 2.67489 2.67415 2.06917 2.68225 2.67863 2.06994 2.06804 2.08712 2.11072 2.08922 2.09368 2.09390 2.07847 1.84882 2.04076 2.00326 1.94566 1.95121 1.85720 1.87337 1.84261 1.97834 1.97369 1.92901 1.79291 1.94863 1.91417 1.93471 1.99455 1.87939 1.88953 2.29057 2.10239 1.92148 1.99059 1.89022 1.89429 1.89684 1.86787 1.98499 2.16937 2.12876 2.06604 2.11060 2.10654 2.04015 2.19382 2.04922 2.11268 2.09315 2.07735 2.10726 2.09553 2.08039 1.91320 1.99633 1.90886 1.88791 1.87785 1.87590 1.94441 1.94479 1.83297 1.91045 1.91511 1.91474 -0.28231 1.84094 -2.38410 0.16224 -2.99211 -3.13216 0.01164 1.06365 -1.07553 3.13577 2.95481 -1.19434 0.88311 -1.08744 1.04660 3.12405 3.12618 1.00266 -1.10208 0.88803 -1.23550 2.94295 0.29075 -1.78325 2.41828 -1.76423 2.44496 0.36331 2.30577 0.23178 -1.84988 3.03201 0.84204 -1.18354 -1.20563 2.88757 0.86200 1.03088 -1.15910 3.09851 -0.20057 2.98204 1.88314 -1.21743 -2.27260 0.91001 0.02999 -3.09918 3.13580 0.00663 3.09396 -0.04468 -0.00244 -3.14108 0.01048 -3.13314 3.13830 -0.00532 -0.00275 3.13910 3.13589 -0.00544 3.13942 0.00266 0.00006 -3.13671 0.00398 3.14078 -3.13788 -0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000018 0.007792 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.312164e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 4 8 10 14 7 13 21 5 7 15 6 16 17 8 9 18 19 10 11 20 12 12 22 23 24 25 26 27 28 29 1.5138 1.4073 1.4021 1.4638 1.4767 1.4761 1.029 1.556 1.5414 1.1046 1.5237 1.1064 1.1038 1.4092 1.4088 1.1158 1.1075 1.4155 1.4151 1.095 1.4194 1.4174 1.0954 1.0944 1.1045 1.117 1.1056 1.1079 1.108 1.0999 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 10 7 7 13 1 1 1 5 5 7 4 4 4 6 6 16 5 5 8 3 3 3 4 4 18 1 1 6 6 6 11 2 2 8 9 9 12 10 10 11 3 3 3 24 24 25 2 2 2 27 27 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 14 13 21 21 5 7 15 7 15 15 6 16 17 16 17 17 8 9 9 4 18 19 18 19 19 6 10 10 11 20 20 8 12 12 12 22 22 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 105.9347 116.91 114.8013 111.4949 111.8121 106.4197 107.3343 105.5749 113.3516 113.0643 110.5343 102.7366 111.6502 109.6591 110.8648 114.2587 107.6894 108.2652 131.2456 120.4491 110.0936 114.0539 108.3024 108.5278 108.6767 107.0289 113.7284 124.2923 121.9751 118.379 120.9298 120.6909 116.8934 125.6947 117.4117 121.0505 119.9257 119.0237 120.7334 120.0595 119.2065 109.6165 114.3919 109.3771 108.1613 107.5896 107.4752 111.4054 111.4222 105.0196 109.458 109.7312 109.715 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 8 4 4 14 14 10 10 10 13 13 13 21 21 21 7 7 7 21 21 21 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 4 4 16 16 17 17 5 5 9 9 5 5 8 8 1 1 6 6 6 6 20 20 2 2 8 8 9 9 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 8 8 10 10 14 14 14 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 7 15 6 10 8 12 27 28 29 4 18 19 4 18 19 24 25 26 24 25 26 6 16 17 6 16 17 6 16 17 3 18 19 3 18 19 3 18 19 8 9 8 9 8 9 1 10 1 10 11 20 11 20 2 12 2 12 12 22 12 22 11 23 11 23 10 23 10 -16.1062 105.5529 -136.5125 9.2561 -171.4793 -179.4766 0.6476 60.9673 -61.5905 179.6938 169.0878 -68.6481 50.3925 -62.458 59.806 178.8467 179.1211 57.4568 -63.1406 50.8261 -70.8382 168.5643 16.5877 -102.2667 138.461 -101.1584 139.9872 20.7149 132.037 13.1825 -106.0898 173.7167 48.2424 -67.8178 -69.0707 165.455 49.3948 59.0545 -66.4198 177.52 -11.4422 170.9142 107.9605 -69.6831 -130.1391 52.2173 1.71 -177.5738 179.6549 0.3711 177.2697 -2.5605 -0.1345 -179.9646 0.6114 -179.5022 179.8178 -0.2958 -0.1602 179.8563 179.6703 -0.3132 179.8722 0.157 -0.003 -179.7182 0.2308 179.9484 -179.7856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:13,14,11,9,12,5,7,6,4,10,8,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s9;s10s11;s3;s2;s4;s5;s5;s7;s7;s9;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868226 0.000000 3.694478 6.559641 0.000000 1.452115 4.244833 2.439050 0.000000 2.430604 4.719171 2.971350 1.536577 0.000000 2.305862 3.662770 4.341581 2.296350 1.479883 0.000000 2.418715 5.245292 1.433887 1.519965 2.542342 3.594484 0.000000 1.371361 2.388655 4.588398 2.224848 2.341221 1.386404 3.485010 0.000000 3.599649 4.183563 5.559096 3.659752 2.590154 1.382808 4.933197 2.408712 0.000000 2.436714 1.356141 5.940744 3.563502 3.661242 2.420362 4.761856 1.381330 2.827435 0.000000 4.119547 3.674590 6.724313 4.594426 3.812615 2.385134 5.909842 2.754179 1.397344 2.432774 0.000000 3.672096 2.392139 6.884558 4.556951 4.226679 2.766228 5.839529 2.377608 2.434715 1.395975 1.404969 0.000000 4.818871 7.628677 1.464924 3.755913 4.320891 5.667777 2.400201 5.825575 6.879793 7.133102 8.027384 8.136307 0.000000 4.294060 1.429203 7.982879 5.651126 6.004091 4.797123 6.668974 3.668819 5.003771 2.378287 4.129236 2.724536 9.047174 0.000000 2.056551 4.585541 2.723685 1.099921 2.173040 2.834746 2.158164 2.757718 4.088064 3.974852 4.985603 4.940530 4.084135 5.952615 0.000000 3.304425 5.544734 3.104544 2.191280 1.093590 2.159535 3.122166 3.184939 2.927650 4.441849 4.246538 4.856133 4.502346 6.791109 2.359571 0.000000 2.998036 5.244680 2.944882 2.203999 1.095274 2.117584 2.631041 2.959350 3.002641 4.207247 4.229961 4.712349 4.065982 6.503756 3.056284 1.792744 0.000000 2.623284 5.265410 2.094553 2.140606 3.478291 4.337344 1.097907 3.918233 5.715493 5.051579 6.552379 6.275479 2.664008 6.673548 2.471330 4.042804 3.684127 0.000000 2.641678 5.228148 2.094613 2.145742 2.796703 3.702548 1.098011 3.574534 4.964094 4.760354 5.882461 5.797805 2.653145 6.604033 3.058958 3.584804 2.500719 1.751536 0.000000 4.460722 5.268009 5.785248 4.233171 2.896139 2.155032 5.404805 3.397181 1.084552 3.911908 2.161306 3.419601 7.085107 6.058904 4.621195 2.925911 3.146573 6.297306 5.441222 0.000000 3.965831 6.801687 1.019496 2.642695 3.282028 4.615112 2.025699 4.858479 5.815429 6.198056 6.977677 7.139703 2.041019 8.219958 2.493361 3.159917 3.537159 2.407349 2.945062 6.027957 0.000000 5.205952 4.548906 7.681769 5.630089 4.726568 3.373261 6.938197 3.840838 2.153661 3.412290 1.086711 2.160013 8.985732 4.748736 5.990093 5.039797 5.073085 7.617427 6.887072 2.487723 7.927832 0.000000 4.608209 2.698940 7.942993 5.594238 5.311810 3.849172 6.854838 3.388627 3.386137 2.189724 2.118726 1.085266 9.175131 2.425664 5.941874 5.925001 5.772855 7.225575 6.781843 4.273391 8.192890 2.418728 0.000000 5.732901 8.580692 2.098631 4.535798 4.904777 6.336295 3.339797 6.656290 7.464512 8.001911 8.695654 8.929826 1.094288 10.003656 4.738489 4.870020 4.635314 3.663611 3.649336 7.534467 2.372992 9.605436 9.990900 0.000000 4.996449 7.723307 2.124083 4.103757 4.976716 6.224591 2.692863 6.164786 7.517557 7.405379 8.576488 8.527710 1.094799 9.133324 4.306268 5.216270 4.857400 2.488395 3.040987 7.835427 2.416064 9.583340 9.531211 1.771976 0.000000 4.989182 7.678565 2.120692 4.090402 4.500577 5.772524 2.682469 5.928918 6.932603 7.186229 8.045672 8.155080 1.094637 9.062263 4.659544 4.847037 4.001748 3.045335 2.464912 7.133195 2.957291 8.981576 9.171861 1.766813 1.785406 0.000000 4.782721 2.094201 8.437377 6.028834 6.299824 5.015734 7.200970 4.025099 5.052891 2.718363 4.059158 2.732844 9.600653 1.095202 6.175245 6.952557 6.919530 7.236579 7.259476 6.062645 8.570129 4.546301 2.242268 10.505739 9.708066 9.705053 0.000000 4.777170 2.094323 8.382763 6.109450 6.274996 5.010048 7.070416 4.023401 5.044203 2.716023 4.054407 2.731457 9.407661 1.095166 6.560252 7.116262 6.623746 7.174843 6.851614 6.048400 8.726231 4.540451 2.244582 10.367803 9.569808 9.305993 1.817838 0.000000 4.787021 2.041163 8.446927 6.203696 6.759729 5.670231 7.081311 4.428852 6.014820 3.271659 5.207860 3.803505 9.416018 1.094767 6.468170 7.575738 7.252605 6.924414 7.016809 7.084332 8.671951 5.843466 3.504228 10.413676 9.382900 9.434203 1.761939 1.762008 0.000000 1.4967019 0.3579040 0.2953638 -9.94215 -9.93973 -9.91108 -9.90759 -9.89445 -9.89283 -9.89002 -9.88861 -9.88574 -0.99443 -0.98096 -0.83923 -0.77755 -0.72784 -0.68537 -0.67879 -0.63271 -0.62502 -0.58245 -0.54570 -0.53404 -0.53128 -0.47461 -0.45731 -0.44838 -0.43880 -0.42129 -0.41855 -0.40961 -0.38980 -0.38715 -0.37122 -0.36229 -0.35131 -0.34765 -0.33981 -0.32770 -0.32212 -0.31497 -0.30217 -0.28152 -0.27471 -0.26805 -0.26364 -0.19566 -0.17100 -0.16709 -0.01725 -0.00775 0.04978 0.05809 0.09194 0.09939 0.10403 0.10540 0.11401 0.12295 0.12705 0.13881 0.15233 0.15667 0.16439 0.17293 0.17718 0.18232 0.18386 0.18479 0.19404 0.19665 0.20720 0.21769 0.22528 0.22812 0.23268 0.25256 0.25811 0.26441 0.27412 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0.00102 1.15276 1.08658 -0.57235 -1.65835 0.09939 -0.13376 -0.10160 0.93798 -0.94754 -0.14574 -0.29115 -1.46571 0.24760 -0.25906 -0.01590 -0.46532 0.15292 -0.03764 0.03356 -0.09888 -0.03693 0.02425 0.02731 -0.00322 0.03389 -0.03771 -0.02754 -0.05866 0.00052 -0.01904 0.00538 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13231 0.85931 0.94730 0.90609 0.98083 1.16111 1.30491 0.16807 0.33818 0.43394 1.13220 0.85948 0.93915 0.87952 1.06202 1.10103 1.31259 0.20071 0.27680 0.46579 1.15932 0.83104 0.83736 0.73658 0.91022 1.18827 0.96697 0.07287 0.43085 0.13076 1.17440 0.81391 0.74702 0.54683 0.79480 0.83324 0.93948 0.01307 0.04289 0.15705 1.17418 0.81414 0.72627 0.63021 0.88916 0.88808 0.94055 0.07917 0.13261 0.26274 1.17426 0.81391 0.75400 0.34170 0.91519 0.92499 0.80770 -0.09176 -0.14432 0.22976 1.17426 0.81418 0.73514 0.60843 0.83358 0.89987 0.93615 0.03767 0.17193 0.24102 1.17425 0.81374 0.76907 0.27948 0.87000 0.88237 0.86428 -0.02874 0.12451 0.17618 1.17430 0.81407 0.74642 0.53763 0.92093 0.93984 0.79117 0.08507 0.18860 0.24687 1.17427 0.81388 0.77210 0.25604 0.95313 0.79793 0.85530 -0.06465 0.00132 0.20453 1.17436 0.81410 0.75056 0.52334 0.92768 0.92331 0.77530 0.04408 0.07960 0.25013 1.17427 0.81408 0.74612 0.52323 0.93314 0.91719 0.81022 0.15078 0.02311 0.29199 1.17424 0.81438 0.73588 0.67257 0.84973 0.92501 0.92528 0.13162 0.19385 0.21219 1.17428 0.81429 0.74887 0.67711 0.71955 0.97436 0.97176 0.06033 0.23582 0.18093 0.52356 0.25589 0.51435 0.24509 0.51356 0.23138 0.52210 0.26306 0.51713 0.25514 0.52113 0.23327 0.51359 0.23785 0.52116 0.25547 0.51959 0.23176 0.51748 0.25218 0.51967 0.28323 0.51669 0.25239 0.51681 0.26197 0.51669 0.26150 0.51657 0.23419 0.1445 0.2614 -0.5551 0.6304 -61.1910 -84.0356 -82.9103 0.7608 -3.7043 -0.4768 14.8546 -7.9900 -6.8647 0.7608 -3.7043 -0.4768 -42.8656 15.6787 -4.2321 -23.7039 -37.8241 -6.8706 8.2397 -2.6992 0.1661 -0.8913 -3350.3864 -881.0748 -145.4160 31.9941 -56.1023 18.4543 3.9716 -7.4567 0.4535 -744.5793 -642.7454 -192.3466 -3.2796 -11.6399 10.9951 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 0 178.12319999999994 AuxInfo=1/0/N:13,14,11,9,12,5,7,6,4,10,8,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s9;s10s11;s3;s2;s4;s5;s5;s7;s7;s9;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843962 0.000000 3.774093 6.383403 0.000000 1.513804 4.306833 2.473915 0.000000 2.458515 4.757007 3.106930 1.555977 0.000000 2.358465 3.714771 4.269955 2.405873 1.523728 0.000000 2.461258 4.939175 1.476671 1.541358 2.588070 3.360025 0.000000 1.407295 2.401029 4.516559 2.332773 2.377715 1.409195 3.260461 0.000000 3.673833 4.271547 5.421855 3.796777 2.671497 1.408788 4.617284 2.445948 0.000000 2.495716 1.402133 5.814372 3.704015 3.735921 2.470200 4.471504 1.415456 2.872730 0.000000 4.197655 3.785315 6.530078 4.748311 3.903247 2.425332 5.525954 2.795687 1.415085 2.465809 0.000000 3.749578 2.510595 6.698662 4.715609 4.315893 2.815911 5.470572 2.422419 2.465926 1.419400 1.417447 0.000000 4.947232 7.302724 1.476123 3.820060 4.370714 5.367644 2.487607 5.606116 6.378947 6.784561 7.424226 7.603778 0.000000 4.307200 1.463766 7.792896 5.760688 6.106331 4.912142 6.339496 3.729477 5.164093 2.442618 4.313739 2.896844 8.635950 0.000000 2.099928 4.906404 2.729952 1.104605 2.233360 3.266292 2.188691 3.143000 4.639814 4.460200 5.605790 5.536700 4.166530 6.363026 0.000000 3.085864 5.345792 3.741430 2.217086 1.106402 2.178705 3.452593 3.046285 3.087627 4.333650 4.339224 4.838897 5.092764 6.667087 2.408408 0.000000 3.315925 5.584399 2.701970 2.189725 1.103756 2.218558 2.602704 3.223436 3.045231 4.522640 4.370796 4.965148 3.762695 6.905241 2.875525 1.784528 0.000000 2.584444 4.817861 2.183753 2.171141 3.521272 4.110478 1.115814 3.642773 5.404576 4.672255 6.137055 5.836984 2.888843 6.178837 2.554918 4.327664 3.691832 0.000000 2.748224 4.750798 2.105769 2.166943 2.739430 3.128803 1.107502 3.116605 4.180962 4.168677 4.996742 4.995849 2.660095 6.051769 3.090892 3.784484 2.577899 1.787568 0.000000 4.542184 5.366259 5.666828 4.365074 2.983672 2.183887 5.119744 3.442858 1.094965 3.967686 2.187038 3.459114 6.562501 6.236488 5.150284 3.220043 3.063358 6.034352 4.680308 0.000000 4.057260 6.806143 1.029046 2.722198 3.512680 4.815838 2.086404 4.991124 6.047117 6.327184 7.180192 7.302222 2.089662 8.250015 2.544803 3.902300 3.275937 2.510572 2.980299 6.296529 0.000000 5.292856 4.675481 7.464368 5.793535 4.830605 3.422537 6.530515 3.890946 2.179185 3.448875 1.095366 2.171535 8.292361 4.957856 6.648177 5.190340 5.185134 7.176707 5.936620 2.520433 8.146653 0.000000 4.664659 2.792244 7.719342 5.744546 5.409003 3.910062 6.446070 3.422952 3.447886 2.183682 2.172704 1.094366 8.570271 2.585569 6.544006 5.912319 6.048463 6.721620 5.933090 4.350734 8.332213 2.482896 0.000000 5.851332 8.322978 2.119769 4.587533 4.991656 6.136551 3.427947 6.511668 7.099780 7.750002 8.239151 8.527495 1.104453 9.679209 4.779274 5.557403 4.277164 3.866804 3.682846 7.151505 2.389360 9.070076 9.523144 0.000000 5.189339 7.382245 2.188226 4.277653 5.108406 5.990195 2.811044 5.987711 7.068545 7.064426 7.992416 7.994928 1.116956 8.671287 4.569983 5.876427 4.652807 2.770339 3.016484 7.375860 2.586663 8.899169 8.900695 1.799009 0.000000 5.111625 7.214988 2.117581 4.098499 4.389627 5.173395 2.772100 5.515621 6.000928 6.595890 6.991818 7.255583 1.105572 8.470577 4.684218 5.229722 3.650272 3.311323 2.482554 6.128817 2.984233 7.776499 8.186548 1.783285 1.792074 0.000000 4.807404 2.133977 8.421601 6.230033 6.395817 5.130715 7.007932 4.087283 5.206865 2.763879 4.232871 2.880634 9.367088 1.107922 6.772376 6.809263 7.257057 6.947301 6.760977 6.233602 8.842914 4.746060 2.383621 10.374531 9.490437 9.207400 0.000000 4.821148 2.134279 8.016774 6.180001 6.424782 5.141516 6.577464 4.095719 5.214838 2.768639 4.235579 2.881249 8.717118 1.108045 6.918323 7.095861 7.093451 6.460411 6.110493 6.243012 8.588373 4.745170 2.373867 9.779414 8.748060 8.420453 1.809181 0.000000 4.732992 2.046153 8.201502 6.231828 6.796740 5.741256 6.729877 4.447149 6.146768 3.320935 5.381435 3.969778 9.011964 1.099864 6.728242 7.354730 7.617718 6.392228 6.535145 7.233129 8.586807 6.054875 3.679350 10.069601 8.923473 8.928937 1.805543 1.805464 0.000000 1.2226274 0.3763367 0.3183182 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6035 LenP2D= 20213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.45D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.254537365764 -632.326305563371 -0.071768197607 -632.459873496900 -0.133567933529 -632.467119708047 -0.007246211147 -632.484520991833 -0.017401283786 -632.485499959369 -0.000978967536 -632.485517942875 -0.000017983506 -632.485526445411 -0.000008502536 -632.485447874016 0.000078571394 -632.485448047491 -0.000000173475 -632.485448078277 -0.000000030785 -632.485448123804 -0.000000045527 -632.485448131025 -0.000000007221 -632.485448131154 -0.000000000128 -632.485448131185 -0.000000000032 -632.485448131195 -0.000000000010 -632.485448131 16 6.305531815445e+02 -3.260189825935e+03 1.104871298400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.68669358e-02 1.02847789e-01 -2.18396863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003176404 -0.023500759 0.002703797 0.015547460 -0.035591214 -0.002405988 0.013769452 0.016913397 0.003418001 0.039205037 0.003963345 -0.001324984 0.002704649 -0.002180947 -0.004218903 -0.009461221 0.013547818 0.000096949 -0.017559294 -0.015314698 0.000988316 -0.007122415 -0.001810391 0.002360901 -0.004561495 0.013118600 0.000953510 -0.022559670 0.009752098 0.001805385 -0.006961618 0.004365438 0.001110106 -0.009533426 0.024565738 0.001872842 0.004453448 0.008040161 -0.003392592 -0.008697328 -0.014575738 0.000177948 0.000918157 0.000636761 -0.008053328 0.004191711 0.003808559 -0.000507114 0.008304964 0.001214497 0.003659398 -0.002089860 -0.015498035 -0.001961529 -0.000481259 0.003290750 0.005628778 0.002599358 0.006793301 -0.000181618 0.000547104 0.004695596 -0.009661703 -0.004818808 0.003719108 0.000238306 -0.003501519 -0.005812707 -0.000132702 0.006150139 0.003390939 -0.000620733 0.005315491 -0.014562637 0.001101755 -0.002030177 -0.000208689 0.005511891 -0.006023052 0.006463313 -0.003484512 -0.005378381 0.006194392 0.004798939 0.003896149 -0.005417995 -0.000481112 0.039205037 0.009744026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.505730975035 -632.505763535647 -0.000032560612 -632.505762310495 0.000001225152 -632.505763855341 -0.000001544846 -632.505763875705 -0.000000020364 -632.505763884150 -0.000000008445 -632.505763884581 -0.000000000431 -632.505763884596 -0.000000000015 -632.505763884608 -0.000000000012 -632.505763885 9 6.293985419877e+02 -3.238973325042e+03 1.095099408201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784738 -18.777664 -13.985118 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57.405750 57.390657 57.401590 57.405492 57.413650 57.394980 57.389662 57.383794 57.400630 57.383519 80.073303 105.841443 105.840582 6.293985419877D+02 PT2676.900S Thu May 4 20:48:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.232042 -0.229301 -0.264221 -0.062719 -0.537093 0.274572 -0.452229 0.074854 -0.444904 0.236148 -0.262464 -0.384122 -0.634740 -0.557291 0.220540 0.240565 0.255065 0.214833 0.227731 0.245605 0.248560 0.223369 0.248651 0.230335 0.197107 0.230920 0.221222 0.221807 0.249243 0.00000 -9.94556 -9.94485 -9.91863 -9.91335 -9.90453 -9.90027 -9.89945 -9.89614 -9.89479 -0.96622 -0.95268 -0.82188 -0.76656 -0.71596 -0.67706 -0.67085 -0.62699 -0.62079 -0.57794 -0.54252 -0.53020 -0.52282 -0.46391 -0.44155 -0.43836 -0.43305 -0.41802 -0.40672 -0.40565 -0.38542 -0.38267 -0.36702 -0.35275 -0.35193 -0.34271 -0.33185 -0.32636 -0.32413 -0.31110 -0.30493 -0.28039 -0.27103 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41.58300 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78474 -18.77766 -13.98512 -9.95688 -9.95414 -9.94556 -9.94485 -9.91863 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85925 0.95218 0.92093 0.97223 1.16836 1.26031 0.19928 0.37168 0.42411 1.13234 0.85934 0.94713 0.90110 1.07531 1.06350 1.28762 0.24776 0.28054 0.45552 1.15934 0.83109 0.83253 0.74087 0.90243 1.22125 0.92200 0.10903 0.47773 0.10882 1.17453 0.81390 0.74928 0.57825 0.74183 0.83243 0.94175 0.03777 0.04268 0.15941 1.17424 0.81417 0.72321 0.66452 0.88778 0.87296 0.92646 0.11973 0.13030 0.23088 1.17435 0.81399 0.75255 0.38811 0.87861 0.90184 0.82417 -0.03448 -0.13228 0.17268 1.17435 0.81421 0.73487 0.62163 0.79923 0.91237 0.91791 0.04183 0.22611 0.16240 1.17437 0.81381 0.76695 0.34574 0.86647 0.87205 0.82453 -0.00364 0.09520 0.17162 1.17435 0.81412 0.74652 0.55235 0.89349 0.92264 0.80799 0.10449 0.19077 0.21927 1.17439 0.81394 0.76938 0.31961 0.91421 0.77903 0.85949 -0.02290 -0.00060 0.17382 1.17439 0.81416 0.75046 0.52914 0.89952 0.90403 0.80567 0.05467 0.07255 0.23217 1.17432 0.81414 0.74581 0.53240 0.91165 0.89865 0.82287 0.16805 0.03026 0.25519 1.17429 0.81444 0.73392 0.68031 0.89013 0.93116 0.85225 0.18004 0.21802 0.14645 1.17435 0.81431 0.74819 0.68552 0.73701 0.95130 0.94654 0.07753 0.21954 0.18148 0.51935 0.25179 0.51147 0.25450 0.50613 0.22939 0.51183 0.26398 0.51352 0.26322 0.51584 0.24509 0.50637 0.23853 0.51631 0.26433 0.51575 0.24504 0.51295 0.26448 0.51091 0.29233 0.51298 0.25853 0.51164 0.26918 0.51177 0.27036 0.51316 0.24239 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.260735 -0.250149 -0.305096 -0.071849 -0.544250 0.260472 -0.404904 0.072885 -0.425981 0.219638 -0.236752 -0.353345 -0.621018 -0.535775 0.228852 0.234037 0.264480 0.224191 0.223256 0.239072 0.255098 0.219356 0.239208 0.222569 0.196763 0.228485 0.219174 0.217871 0.244449 0.00000 2.04334458e-01 5.78771819e-02 2.85048435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5194 0.1471 0.7245 0.9035 -61.9785 -82.5672 -83.6029 1.1903 -5.4502 -1.6577 14.0710 -6.5177 -7.5534 1.1903 -5.4502 -1.6577 -35.3963 7.8023 13.9978 -23.1354 -39.7882 10.8643 5.0104 1.6783 14.0060 0.3784 -3020.0477 -898.5533 -332.9293 4.6195 -31.9542 2.8087 -16.6543 11.3109 -35.4866 -688.2966 -603.4307 -223.0651 9.7681 -10.2532 -9.0278 0 -632.5057639 6.361E-9 3.207E-5 10.461465,-4.8457277,-5.6157373,0.8849615,-4.0520699,-1.23246 C01 [X(C11H15N1O2)] 0.2043345 0.0578772 0.2850484 @ -0.000106105 0.000037988 0.000034745 -0.000044749 0.000043152 0.000036767 0.000017632 0.000049497 0.000039980 0.000000006 0.000000991 -0.000024196 0.000006323 0.000015778 0.000088696 -0.000072003 -0.000038670 -0.000032757 -0.000016894 -0.000020233 -0.000044944 0.000125888 -0.000046317 -0.000060572 0.000027172 0.000010017 -0.000002195 -0.000033458 -0.000025719 -0.000001951 -0.000004196 0.000033540 0.000003838 0.000015142 -0.000053078 -0.000008621 0.000024276 -0.000037081 0.000016471 0.000046563 0.000019871 -0.000016242 0.000023826 -0.000049657 0.000028104 0.000003189 0.000008345 0.000011304 0.000013223 0.000051567 -0.000042311 -0.000003308 -0.000021495 0.000039542 -0.000007703 0.000005179 -0.000012318 0.000006197 -0.000002264 -0.000007971 -0.000003284 0.000007076 -0.000023240 0.000000720 0.000003267 -0.000006185 0.000007444 0.000026491 -0.000004934 0.000000357 0.000000249 0.000001569 -0.000011292 -0.000002330 -0.000009420 -0.000005589 0.000005945 -0.000002685 0.000000531 -0.000003118 -0.000005733 -0.000001373 -0.000014343 -0.000000871 -0.000008533 -0.000004647 0.000006129 178.12319999999994 AuxInfo=1/0/N:13,14,11,9,12,5,7,6,4,10,8,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s9;s10s11;s3;s2;s4;s5;s5;s7;s7;s9;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000036795 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:13,14,11,9,12,5,7,6,4,10,8,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s9;s10s11;s3;s2;s4;s5;s5;s7;s7;s9;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3864.inp" -scrdir="/scratch/" chk=000036795-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 000036795 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000246 0.000057 0.014505 0.005024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 881.9696364050 170 396 170 52 52 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:13,14,11,9,12,5,7,6,4,10,8,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s9;s10s11;s3;s2;s4;s5;s5;s7;s7;s9;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843962 0.000000 3.774093 6.383403 0.000000 1.513804 4.306834 2.473915 0.000000 2.458515 4.757007 3.106930 1.555977 0.000000 2.358465 3.714772 4.269955 2.405873 1.523727 0.000000 2.461258 4.939175 1.476671 1.541358 2.588070 3.360025 0.000000 1.407294 2.401029 4.516560 2.332773 2.377715 1.409196 3.260462 0.000000 3.673832 4.271547 5.421855 3.796776 2.671496 1.408787 4.617284 2.445948 0.000000 2.495715 1.402133 5.814372 3.704015 3.735921 2.470200 4.471504 1.415455 2.872729 0.000000 4.197655 3.785315 6.530079 4.748312 3.903247 2.425332 5.525954 2.795688 1.415086 2.465809 0.000000 3.749578 2.510595 6.698662 4.715609 4.315893 2.815911 5.470572 2.422419 2.465926 1.419400 1.417447 0.000000 4.947232 7.302725 1.476123 3.820060 4.370714 5.367644 2.487607 5.606116 6.378946 6.784561 7.424226 7.603777 0.000000 4.307200 1.463766 7.792895 5.760688 6.106330 4.912142 6.339496 3.729477 5.164093 2.442618 4.313739 2.896845 8.635950 0.000000 2.099928 4.906404 2.729951 1.104605 2.233359 3.266292 2.188690 3.143000 4.639813 4.460200 5.605790 5.536700 4.166530 6.363026 0.000000 3.085864 5.345792 3.741430 2.217087 1.106402 2.178705 3.452593 3.046285 3.087627 4.333651 4.339225 4.838897 5.092764 6.667087 2.408408 0.000000 3.315925 5.584398 2.701970 2.189725 1.103756 2.218557 2.602704 3.223436 3.045230 4.522640 4.370796 4.965147 3.762695 6.905240 2.875524 1.784528 0.000000 2.584444 4.817862 2.183753 2.171141 3.521273 4.110479 1.115814 3.642773 5.404576 4.672255 6.137056 5.836984 2.888843 6.178837 2.554918 4.327664 3.691833 0.000000 2.748224 4.750798 2.105769 2.166942 2.739430 3.128803 1.107502 3.116605 4.180961 4.168676 4.996742 4.995849 2.660096 6.051769 3.090891 3.784484 2.577899 1.787569 0.000000 4.542183 5.366259 5.666829 4.365074 2.983672 2.183887 5.119744 3.442858 1.094965 3.967685 2.187038 3.459114 6.562501 6.236488 5.150284 3.220043 3.063358 6.034353 4.680308 0.000000 4.057261 6.806144 1.029046 2.722199 3.512680 4.815838 2.086404 4.991125 6.047117 6.327185 7.180193 7.302222 2.089662 8.250015 2.544802 3.902300 3.275938 2.510572 2.980300 6.296530 0.000000 5.292856 4.675481 7.464368 5.793535 4.830605 3.422537 6.530515 3.890945 2.179186 3.448875 1.095365 2.171533 8.292361 4.957855 6.648176 5.190340 5.185134 7.176708 5.936620 2.520433 8.146653 0.000000 4.664659 2.792243 7.719342 5.744546 5.409003 3.910062 6.446069 3.422952 3.447886 2.183682 2.172704 1.094366 8.570270 2.585569 6.544006 5.912320 6.048463 6.721620 5.933090 4.350734 8.332213 2.482895 0.000000 5.851332 8.322978 2.119769 4.587533 4.991656 6.136551 3.427948 6.511668 7.099779 7.750002 8.239151 8.527495 1.104453 9.679209 4.779273 5.557403 4.277164 3.866804 3.682846 7.151505 2.389360 9.070076 9.523144 0.000000 5.189339 7.382245 2.188225 4.277652 5.108406 5.990195 2.811043 5.987711 7.068544 7.064425 7.992416 7.994927 1.116956 8.671286 4.569982 5.876426 4.652806 2.770339 3.016484 7.375860 2.586662 8.899169 8.900695 1.799008 0.000000 5.111625 7.214989 2.117581 4.098499 4.389627 5.173395 2.772101 5.515621 6.000928 6.595890 6.991818 7.255583 1.105573 8.470577 4.684218 5.229722 3.650272 3.311323 2.482554 6.128818 2.984234 7.776499 8.186548 1.783285 1.792074 0.000000 4.807403 2.133976 8.421601 6.230033 6.395817 5.130716 7.007931 4.087283 5.206865 2.763879 4.232871 2.880635 9.367087 1.107922 6.772376 6.809263 7.257057 6.947301 6.760976 6.233602 8.842914 4.746060 2.383621 10.374531 9.490436 9.207400 0.000000 4.821148 2.134278 8.016774 6.180001 6.424782 5.141517 6.577464 4.095719 5.214838 2.768640 4.235579 2.881250 8.717118 1.108045 6.918323 7.095861 7.093451 6.460411 6.110494 6.243012 8.588374 4.745170 2.373866 9.779415 8.748060 8.420453 1.809181 0.000000 4.732992 2.046153 8.201502 6.231828 6.796740 5.741257 6.729877 4.447149 6.146768 3.320935 5.381435 3.969779 9.011964 1.099864 6.728243 7.354731 7.617718 6.392229 6.535145 7.233129 8.586807 6.054875 3.679350 10.069601 8.923473 8.928937 1.805543 1.805463 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:13,14,11,9,12,5,7,6,4,10,8,3,2,1/CRV:3.3,4.3,5.3,8.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s9;s10s11;s3;s2;s4;s5;s5;s7;s7;s9;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2226275 0.3763367 0.3183183 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= 6555 NPrTT= 33235 LenC2= 6035 LenP2D= 20213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.45D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.297263840796 -632.356705036177 -0.059441195381 -632.477457541715 -0.120752505538 -632.485852068572 -0.008394526858 -632.504513251147 -0.018661182575 -632.505795311279 -0.001282060132 -632.505830829397 -0.000035518118 -632.505843095013 -0.000012265616 -632.505780139839 0.000062955174 -632.505779982081 0.000000157757 -632.505780390700 -0.000000408619 -632.505780427220 -0.000000036520 -632.505780432200 -0.000000004979 -632.505780432439 -0.000000000240 -632.505780432481 -0.000000000041 -632.505780432492 -0.000000000011 -632.505780432 16 6.293984742265e+02 -3.238973440926e+03 1.095099549862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148964. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.67D+02 1.03D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 1.07D+02 2.09D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 5.63D-01 5.42D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 2.11D-04 1.47D-03. 50 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 1.98D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 1.58D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 5.90D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.653 4.544 137.509 -15.139 5.229 89.004 263.437 10.072 275.168 -42.107 24.500 148.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1248.200S Thu May 4 20:53:22 2017 -18.78474 -18.77765 -13.98511 -9.95688 -9.95414 -9.94556 -9.94486 -9.91862 -9.91335 -9.90454 -9.90027 -9.89945 -9.89614 -9.89479 -0.96622 -0.95268 -0.82188 -0.76656 -0.71597 -0.67706 -0.67084 -0.62699 -0.62079 -0.57793 -0.54252 -0.53020 -0.52282 -0.46391 -0.44155 -0.43836 -0.43305 -0.41802 -0.40672 -0.40565 -0.38542 -0.38267 -0.36702 -0.35275 -0.35193 -0.34271 -0.33185 -0.32636 -0.32413 -0.31110 -0.30492 -0.28039 -0.27103 -0.26951 -0.26214 -0.19601 -0.17084 -0.16781 -0.02178 -0.01447 0.03690 0.05181 0.07951 0.09518 0.09614 0.10179 0.10961 0.11370 0.12068 0.12795 0.13879 0.14874 0.15822 0.16318 0.16804 0.16936 0.17404 0.18068 0.18341 0.18861 0.19675 0.20452 0.20759 0.22276 0.23776 0.24526 0.24582 0.25860 0.25911 0.27425 0.28557 0.29065 0.29936 0.30608 0.31916 0.32719 0.33353 0.34489 0.34743 0.35470 0.36587 0.36978 0.37906 0.38553 0.39995 0.41213 0.41460 0.42063 0.42777 0.43350 0.44039 0.46377 0.47432 0.48572 0.51225 0.53128 0.54169 0.55307 0.58616 0.59731 0.61883 0.63332 0.63894 0.66188 0.72293 0.72682 0.75246 0.76845 0.78409 0.80120 0.82931 0.85989 0.86603 0.90319 0.92088 0.93248 0.96333 0.96889 0.98271 1.00374 1.01184 1.02410 1.04866 1.05077 1.06482 1.06884 1.07977 1.10236 1.11809 1.13367 1.17096 1.17502 1.18320 1.20783 1.23580 1.30996 1.33463 1.42756 1.44327 1.50183 1.78395 1.82050 22.29414 22.50162 22.51917 22.55329 22.56238 22.59906 22.63019 22.64834 22.69242 22.70666 22.79647 31.48856 41.56446 41.58302 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.260725 -0.250177 -0.305099 -0.071973 -0.544163 0.260305 -0.404871 0.072922 -0.425928 0.219776 -0.236766 -0.353410 -0.620986 -0.535746 0.228855 0.234057 0.264494 0.224179 0.223256 0.239059 0.255095 0.219365 0.239196 0.222566 0.196755 0.228483 0.219167 0.217860 0.244453 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 O O N C C C C C C C C C C C -0.260725 -0.250177 -0.050004 0.156881 -0.045611 0.260305 0.042564 0.072922 -0.186869 0.219776 -0.017402 -0.114214 0.026819 0.145734 0.00000 2.02763187e-01 7.62049580e-02 2.81590584e-01 1.69652809e+02 4.54352361e+00 1.37509344e+02 -1.51386788e+01 5.22850039e+00 8.90038248e+01 -8.9687 -0.0006 -0.0003 0.0003 5.4263 9.2281 33.4662 54.1233 89.4764 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 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 33.3872 54.1202 89.4738 97.2288 115.4026 177.2781 187.5756 200.1765 231.7821 244.1988 285.0414 311.1618 319.8122 394.4678 444.4522 472.0538 496.8832 525.2960 547.2847 598.1058 647.5240 677.8046 714.9440 734.7867 757.9842 808.5313 856.0066 862.0826 897.8801 903.9485 932.7812 940.8409 966.2074 1036.4085 1050.8200 1062.9077 1073.1060 1101.9468 1110.6709 1117.8004 1147.2499 1153.4544 1163.0205 1187.4636 1197.0838 1217.6288 1240.3049 1260.3760 1281.0077 1286.7206 1327.1822 1363.2858 1405.2355 1432.4837 1436.4244 1443.5725 1451.9578 1464.8758 1465.8443 1468.7086 1470.9367 1479.7140 1484.3423 1495.2684 1596.6890 1624.4782 2884.1176 2904.5353 2954.4426 2994.1953 3015.5684 3018.3085 3040.4336 3043.8474 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