Gaussian 09 GINC-KIMIK2064 CBGUSER 000227257 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.18609999999984 0 1 AuxInfo=1/0/N:20,21,10,12,11,13,16,18,17,19,7,8,9,14,15,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1/rA:37O1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s8;s9;s3;s4;s10s14;s11s15;s12s14;s13s15;s3;s4;s7;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1989.inp" -scrdir="/scratch/" chk=000227257.chk nprocshared=4 mem=3800MB #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 000227257 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 5 6 5 14 20 6 15 21 8 9 22 23 10 12 11 13 16 24 17 25 18 26 19 27 16 18 17 19 28 29 30 31 32 33 34 35 36 37 1.2353 1.2353 1.3738 1.4103 1.4826 1.3737 1.4104 1.4825 1.4913 1.5155 1.0991 1.0991 1.3948 1.3948 1.3828 1.383 1.3949 1.0867 1.3949 1.086 1.3948 1.0869 1.3949 1.0861 1.3949 1.395 1.395 1.395 1.0869 1.0868 1.0861 1.0861 1.0959 1.0964 1.0954 1.0965 1.0954 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 14 6 6 15 1 2 8 8 8 9 9 22 7 7 10 7 7 11 8 8 16 9 9 17 8 8 18 9 9 19 3 3 16 4 4 17 10 10 14 11 11 15 12 12 14 13 13 15 3 3 3 32 32 33 4 4 4 35 35 36 3 3 3 4 4 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 20 20 15 21 21 3 4 9 22 23 22 23 23 10 12 12 11 13 13 16 24 24 17 25 25 18 26 26 19 27 27 16 18 18 17 19 19 14 28 28 15 29 29 14 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.0445 122.7256 116.2299 121.0398 122.7356 116.2246 115.5467 115.5398 113.9374 109.9242 109.9241 109.388 109.3939 103.7836 119.9923 120.0045 120.0032 119.1364 119.1288 121.7348 119.9956 120.7682 119.236 119.1353 121.3951 119.4695 120.0053 120.748 119.246 119.1379 121.3823 119.479 120.0047 120.0018 119.9934 120.0068 120.0017 119.9915 120.0054 118.1533 121.837 120.0036 118.1608 121.8312 119.9971 117.6696 122.3216 119.9968 117.6621 122.3292 111.6544 111.4905 110.3425 105.9323 107.6067 109.6492 111.4912 110.3408 111.6554 109.6477 105.9299 107.6107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 14 20 5 5 20 20 5 5 5 14 14 14 15 21 6 6 21 21 6 6 6 15 15 15 9 9 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 14 14 14 14 20 20 20 20 20 20 6 6 15 15 15 15 21 21 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 1 1 16 18 16 18 32 33 34 32 33 34 2 2 17 19 17 19 35 36 37 35 36 37 10 12 10 12 10 12 11 13 11 13 11 13 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 14 28 14 28 15 29 15 29 14 30 14 30 15 31 15 31 10 28 10 28 12 30 12 30 11 29 11 29 13 31 13 31 -179.9963 0.0605 30.0583 -149.9646 -149.995 29.9822 -22.8922 -141.1688 96.7313 157.1621 38.8854 -83.2145 -179.9933 0.0633 30.0551 -149.9638 -149.998 29.9832 -141.1672 96.7356 -22.8924 38.8868 -83.2104 157.1616 90.007 -90.0466 -146.8155 33.1309 -33.1782 146.7682 89.996 -90.0538 -33.4728 146.4773 -146.5307 33.4194 179.9583 -0.174 0.0119 179.8796 -179.9503 -0.2667 -0.0039 179.6797 179.963 -0.1791 0.0142 179.8721 -179.9524 -0.2723 -0.0036 179.6765 -0.0211 179.2362 -179.8908 -0.6335 -0.0227 179.231 -179.8834 -0.6296 0.005 178.7843 -179.6833 -0.904 0.0014 178.7783 -179.6848 -0.908 179.9993 0.7701 0.0222 -179.207 -179.9912 1.288 -0.0141 -178.7349 -179.998 0.7764 0.0209 -179.2047 -179.9913 1.2908 -0.0101 -178.728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10266 LenP2D= 32789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.90D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00066 0.00130 0.00589 0.00805 0.01067 0.01109 0.01551 0.01603 0.01712 0.01965 0.01977 0.02051 0.02109 0.02152 0.02154 0.02156 0.02159 0.02160 0.02163 0.02172 0.02183 0.02200 0.02226 0.02265 0.02337 0.02370 0.03503 0.04694 0.06440 0.07207 0.07291 0.07630 0.07689 0.10367 0.13689 0.15105 0.15930 0.15985 0.16000 0.16000 0.16002 0.16003 0.16010 0.16016 0.16065 0.16095 0.16193 0.16392 0.17103 0.21301 0.21950 0.22050 0.22246 0.22961 0.23379 0.23904 0.24056 0.24841 0.24979 0.25008 0.25024 0.25069 0.27991 0.30239 0.31302 0.33367 0.33760 0.33849 0.33995 0.34076 0.34119 0.34196 0.34242 0.34295 0.34473 0.34896 0.35179 0.35185 0.35194 0.35271 0.35280 0.35322 0.35660 0.36804 0.38661 0.42211 0.42657 0.42973 0.43620 0.43950 0.44534 0.45230 0.46411 0.46463 0.46505 0.46904 0.47357 0.48425 0.48913 0.52251 0.57568 0.58955 0.78574 0.91330 RFO step: Lambda=-6.85681318D-08. 1 2 3 0.00239308 0.00000259 0.00000000 0.00000149 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.42091 2.42089 2.66274 2.70579 2.78236 2.66273 2.70578 2.78235 2.88594 2.88604 2.09460 2.09460 2.68074 2.67631 2.68072 2.67635 2.65955 2.07303 2.65956 2.07304 2.66361 2.07153 2.66359 2.07150 2.68665 2.68314 2.68660 2.68317 2.06268 2.06268 2.06704 2.06703 2.08349 2.08635 2.08591 2.08649 2.08579 2.08349 2.02696 2.11689 2.13933 2.02693 2.11688 2.13938 2.00320 2.00304 2.00818 1.90756 1.89342 1.89323 1.90745 1.84731 2.11281 2.11512 2.05493 2.11258 2.11534 2.05494 2.12719 2.08316 2.07284 2.12722 2.08318 2.07279 2.11786 2.08554 2.07976 2.11781 2.08552 2.07983 2.11018 2.09346 2.07954 2.11020 2.09344 2.07955 2.08880 2.10625 2.08813 2.08877 2.10623 2.08819 2.09804 2.07816 2.10698 2.09807 2.07824 2.10688 1.86245 1.93383 1.93249 1.91009 1.91213 1.91216 1.93427 1.93208 1.86247 1.91214 1.90944 1.91274 -3.14129 -0.00072 -0.02465 3.11508 3.11798 -0.02547 0.01505 -2.06299 2.09479 -3.12763 1.07752 -1.04789 3.14096 -0.00197 -0.03304 3.10666 3.10991 -0.03357 -2.05461 2.10318 0.02290 1.08556 -1.03984 -3.12012 2.29451 -0.87494 -1.85416 1.25957 0.15231 -3.01714 2.29731 -0.87249 0.15511 -3.01469 -1.85121 1.26218 3.11065 -0.02950 -0.00401 3.13902 -3.10967 0.03907 0.00495 -3.12949 3.11011 -0.02987 -0.00423 3.13898 -3.10924 0.03964 0.00505 -3.12926 0.00060 3.14156 3.14076 -0.00146 0.00072 -3.14144 3.14071 -0.00145 -0.00251 3.13997 3.13195 -0.00875 -0.00239 3.14065 3.13194 -0.00821 -3.14147 0.00075 0.00197 -3.13900 -3.14080 -0.00011 -0.00103 3.13966 -3.14140 0.00076 0.00207 -3.13896 -3.14099 -0.00087 -0.00125 3.13887 -0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00005 -0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00007 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 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0.00006 0.00013 0.00011 0.00019 -0.00011 -0.00002 -0.00019 -0.00010 0.00009 0.00025 0.00018 0.00033 -0.00002 -0.00001 -0.00013 -0.00001 0.00002 -0.00010 -0.00002 0.00003 -0.00001 -0.00015 0.00002 0.00001 0.00011 -0.00008 0.00012 -0.00010 -0.00008 0.00000 -0.00007 -0.00001 0.00005 -0.00001 0.00006 0.00001 0.00006 -0.00009 0.00009 -0.00011 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00008 -0.00001 -0.00007 0.00008 0.00000 -0.00008 -0.00012 0.00008 0.00005 -0.00002 -0.00016 0.00005 0.00015 -0.00007 -0.00028 0.00026 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00005 0.00006 -0.00004 -0.00008 0.00012 -0.00002 0.00008 -0.00006 0.00002 0.00007 -0.00009 -0.00006 0.00004 0.00002 -0.00010 0.00007 0.00003 -0.00002 0.00008 -0.00005 0.00000 0.00010 -0.00009 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00011 0.00011 -0.00013 -0.00013 0.00006 -0.00001 -0.00001 -0.00004 0.00011 0.00002 0.00001 -0.00008 -0.00106 -0.00088 -0.00195 -0.00180 -0.00213 -0.00198 0.00083 0.00086 0.00089 0.00102 0.00105 0.00108 0.00046 0.00048 -0.00214 -0.00187 -0.00216 -0.00189 -0.00008 -0.00007 -0.00002 -0.00006 -0.00005 0.00001 0.00286 0.00273 0.00294 0.00280 0.00276 0.00262 -0.00143 -0.00115 -0.00148 -0.00119 -0.00149 -0.00121 -0.00024 -0.00013 -0.00011 0.00000 0.00026 0.00019 0.00013 0.00006 0.00024 0.00049 -0.00004 0.00021 -0.00033 -0.00033 -0.00005 -0.00006 0.00002 0.00004 -0.00008 -0.00007 0.00016 0.00016 -0.00008 -0.00009 -0.00006 0.00009 0.00001 0.00016 0.00002 0.00003 0.00002 0.00004 0.00020 0.00019 0.00005 0.00004 -0.00018 -0.00033 -0.00004 -0.00019 0.00007 0.00008 -0.00020 -0.00019 -0.00016 -0.00017 0.00011 0.00010 2.42089 2.42089 2.66261 2.70578 2.78238 2.66264 2.70576 2.78238 2.88593 2.88589 2.09462 2.09461 2.68085 2.67623 2.68084 2.67625 2.65947 2.07303 2.65949 2.07303 2.66366 2.07151 2.66364 2.07151 2.68671 2.68305 2.68669 2.68306 2.06268 2.06268 2.06703 2.06704 2.08348 2.08635 2.08591 2.08646 2.08580 2.08349 2.02704 2.11688 2.13927 2.02701 2.11688 2.13930 2.00309 2.00312 2.00823 1.90754 1.89326 1.89327 1.90760 1.84724 2.11254 2.11538 2.05495 2.11254 2.11536 2.05496 2.12718 2.08310 2.07290 2.12717 2.08310 2.07291 2.11784 2.08562 2.07971 2.11783 2.08559 2.07974 2.11012 2.09350 2.07956 2.11010 2.09350 2.07958 2.08878 2.10633 2.08808 2.08877 2.10632 2.08810 2.09806 2.07818 2.10695 2.09805 2.07824 2.10690 1.86256 1.93394 1.93236 1.90995 1.91219 1.91215 1.93426 1.93204 1.86258 1.91216 1.90944 1.91266 3.14083 -0.00161 -0.02660 3.11328 3.11585 -0.02746 0.01587 -2.06212 2.09569 -3.12662 1.07857 -1.04680 3.14142 -0.00149 -0.03518 3.10480 3.10775 -0.03546 -2.05469 2.10310 0.02288 1.08550 -1.03989 -3.12011 2.29738 -0.87221 -1.85123 1.26237 0.15507 -3.01452 2.29588 -0.87364 0.15363 -3.01588 -1.85270 1.26097 3.11041 -0.02963 -0.00412 3.13902 -3.10941 0.03926 0.00508 -3.12943 3.11034 -0.02938 -0.00427 3.13919 -3.10957 0.03930 0.00499 -3.12932 0.00062 -3.14159 3.14068 -0.00153 0.00089 -3.14128 3.14063 -0.00155 -0.00257 3.14006 3.13197 -0.00859 -0.00237 3.14068 3.13196 -0.00817 -3.14127 0.00093 0.00202 -3.13896 -3.14098 -0.00044 -0.00107 3.13947 -3.14133 0.00084 0.00187 -3.13915 -3.14115 -0.00104 -0.00114 3.13897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.009231 0.002394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461463e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 5 6 5 14 20 6 15 21 8 9 22 23 10 12 11 13 16 24 17 25 18 26 19 27 16 18 17 19 28 29 30 31 32 33 34 35 36 37 1.2811 1.2811 1.4091 1.4318 1.4724 1.4091 1.4318 1.4724 1.5272 1.5272 1.1084 1.1084 1.4186 1.4162 1.4186 1.4163 1.4074 1.097 1.4074 1.097 1.4095 1.0962 1.4095 1.0962 1.4217 1.4199 1.4217 1.4199 1.0915 1.0915 1.0938 1.0938 1.1025 1.104 1.1038 1.1041 1.1038 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 14 6 6 15 1 2 8 8 8 9 9 22 7 7 10 7 7 11 8 8 16 9 9 17 8 8 18 9 9 19 3 3 16 4 4 17 10 10 14 11 11 15 12 12 14 13 13 15 3 3 3 32 32 33 4 4 4 35 35 36 3 3 3 4 4 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 20 20 15 21 21 3 4 9 22 23 22 23 23 10 12 12 11 13 13 16 24 24 17 25 25 18 26 26 19 27 27 16 18 18 17 19 19 14 28 28 15 29 29 14 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.1363 121.2889 122.5748 116.1344 121.2882 122.5774 114.7752 114.7658 115.0603 109.2952 108.4848 108.474 109.2891 105.8431 121.0552 121.1875 117.7389 121.0417 121.1999 117.7395 121.8789 119.3561 118.765 121.8806 119.3575 118.7619 121.3446 119.4925 119.1617 121.3417 119.4914 119.1656 120.9046 119.9467 119.1486 120.9053 119.9452 119.1494 119.6795 120.6792 119.6413 119.6777 120.678 119.6443 120.2089 119.0698 120.7213 120.2105 119.0743 120.7151 106.7105 110.8004 110.7236 109.4399 109.5568 109.559 110.8256 110.7001 106.7118 109.5578 109.4027 109.5922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 14 20 5 5 20 20 5 5 5 14 14 14 15 21 6 6 21 21 6 6 6 15 15 15 9 9 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 5 5 14 14 14 14 20 20 20 20 20 20 6 6 15 15 15 15 21 21 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 1 1 16 18 16 18 32 33 34 32 33 34 2 2 17 19 17 19 35 36 37 35 36 37 10 12 10 12 10 12 11 13 11 13 11 13 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 14 28 14 28 15 29 15 29 14 30 14 30 15 31 15 31 10 28 10 28 12 30 12 30 11 29 11 29 13 31 13 180.0171 -0.0414 -1.4124 178.481 178.647 -1.4596 0.8621 -118.2004 120.0228 -179.2003 61.7372 -60.0396 179.9637 -0.1131 -1.8931 177.9987 178.1848 -1.9234 -117.7203 120.5032 1.3121 62.1978 -59.5786 -178.7698 131.466 -50.1303 -106.2358 72.1679 8.7268 -172.8695 131.626 -49.9901 8.8872 -172.729 -106.0662 72.3176 178.2273 -1.6904 -0.2298 179.8525 -178.1711 2.2385 0.2839 -179.3065 178.1959 -1.7115 -0.2422 179.8504 -178.1464 2.271 0.2891 -179.2935 0.0344 -180.0016 179.9525 -0.0834 0.0415 -179.9912 179.9494 -0.0833 -0.144 179.9068 179.4477 -0.5015 -0.1369 179.946 179.447 -0.4701 -179.9929 0.0427 0.1129 -179.8515 -179.9545 -0.0062 -0.0593 179.8891 -179.989 0.0434 0.1184 -179.8492 -179.9655 -0.0497 -0.0718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:20,21,10,12,11,13,16,18,17,19,7,8,9,14,15,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1/rA:37O1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s8;s9;s3;s4;s10s14;s11s15;s12s14;s13s15;s3;s4;s7;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.498905 0.000000 2.208338 11.512858 0.000000 11.513008 2.208179 9.546354 0.000000 1.235264 12.545984 1.373774 10.511271 0.000000 12.546032 1.235253 10.511162 1.373696 11.557078 0.000000 7.702474 7.702476 5.691379 5.691520 6.507111 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2.525589 12.265171 7.724422 6.212391 8.403398 5.825223 9.432444 5.411662 8.334544 3.416728 10.230720 4.558860 10.291318 4.004612 9.285516 1.102533 11.583156 8.094681 8.265716 6.717725 9.720249 6.065095 7.717161 4.665606 11.147064 3.675517 9.437674 0.000000 3.457695 11.569709 2.131031 9.662104 3.229564 10.621676 6.724007 5.285536 7.138239 5.228363 8.107978 4.275859 6.953038 2.878661 8.670934 4.217792 8.822439 2.933041 7.763310 1.104048 9.907350 7.174358 7.390178 6.236192 8.501573 4.761022 6.412164 4.676429 9.669155 2.382369 7.882844 1.801317 0.000000 3.475411 12.218593 2.129898 10.356858 3.239221 11.180071 6.692306 5.265831 7.367266 5.205121 8.228822 4.265696 7.524449 2.866140 9.248539 4.196665 9.122945 2.928834 8.486899 1.103817 10.828051 6.885392 7.388867 6.209931 8.392885 4.759379 7.109138 4.654365 9.887835 2.395597 8.813927 1.802428 1.803690 0.000000 11.580076 3.453057 9.670092 2.131396 10.632881 3.227035 6.729921 7.145636 5.290973 8.112691 5.233724 6.964120 4.280473 8.678931 2.882185 8.827600 4.222303 7.774357 2.936605 9.911972 1.104123 7.395959 7.179001 8.503851 6.241782 6.426173 4.765241 9.672576 4.680499 7.896482 2.383544 10.846511 9.135363 10.161622 0.000000 12.218487 3.479523 10.354121 2.129551 11.180446 3.241677 6.686634 7.362915 5.260502 8.221700 5.199703 7.524068 4.261390 9.245373 2.862754 9.116568 4.192074 8.486798 2.925683 10.822767 1.103752 7.383089 6.878404 8.383177 6.204204 7.111866 4.755690 9.879771 4.650185 8.816778 2.394939 11.763441 10.151948 11.112385 1.803685 0.000000 13.267081 2.174489 11.306891 2.077744 12.272338 2.525665 7.724327 8.405395 6.212306 9.431671 5.825034 8.341077 5.411724 10.234706 3.416703 10.291658 4.558662 9.292723 4.004742 11.585848 1.102536 8.265532 8.092575 9.716483 6.717459 7.726869 6.065280 11.145593 4.665369 9.448174 3.675704 12.551392 10.844998 11.771487 1.800967 1.802771 0.000000 0.8320088 0.0945095 0.0903920 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10092 LenP2D= 32238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -948.851575392935 -948.523892882512 0.327682510424 -948.961007420252 -0.437114537740 -948.743758602187 0.217248818065 -949.251465005200 -0.507706403014 -949.266198245129 -0.014733239928 -949.272573122034 -0.006374876905 -949.273099745722 -0.000526623689 -949.273128358405 -0.000028612683 -949.273132836732 -0.000004478327 -949.273152792096 -0.000019955364 -949.273147118464 0.000005673633 -949.273153822898 -0.000006704434 -949.273153728376 0.000000094522 -949.273153898329 -0.000000169953 -949.273153900077 -0.000000001749 -949.273153900289 -0.000000000212 -949.273153900329 -0.000000000040 -949.273153900347 -0.000000000017 -949.273153900 19 9.461296976586e+02 -5.218163665751e+03 1.819995812944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 498073600 MDV= 65593475 LenX= 65593475 LenY= 65534470 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11254376e-02 1.88671788e-01 5.08828965e-04 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046493044 -0.034505818 -0.006975906 0.046471644 -0.034473348 0.006953143 0.006385744 -0.022585487 -0.029343194 -0.006419803 -0.022601879 0.029336544 0.037039236 0.038774077 0.023561601 -0.036982709 0.038743581 -0.023531433 0.009111495 0.017790663 0.000353318 0.009513749 0.008780427 -0.000416618 -0.033495672 0.024411987 -0.000417278 -0.006136553 -0.003422641 0.004439676 0.012664985 -0.007488904 -0.009992537 -0.003245179 -0.003640999 -0.004718824 0.009388749 -0.007757532 0.010649960 -0.009896191 0.000321408 0.009815133 0.009662786 0.000512810 -0.009812155 0.002632859 0.002430465 0.019999169 -0.001415788 0.001667538 -0.021518334 0.003589931 0.001930392 -0.016243135 -0.002533508 0.001310613 0.017888592 -0.007082987 -0.006522378 -0.000905932 0.007044650 -0.006565927 0.000882756 0.000354747 0.000584534 -0.006175959 -0.000182416 0.000567832 0.006164318 0.002996983 0.002387428 0.004697951 -0.003176006 0.002450911 -0.004618526 0.003177685 0.002538397 -0.004348642 -0.003383521 0.002586245 0.004260357 -0.006239963 -0.003441175 0.000990269 0.006411490 -0.003573670 -0.000956955 -0.004714290 -0.002832441 -0.003052265 0.004903299 -0.002976169 0.003008366 -0.006804087 0.001662563 0.006639113 0.005862133 0.003818964 0.001030588 -0.002290884 0.001812510 -0.005954108 -0.005839756 0.003827599 -0.001036333 0.002304894 0.001828124 0.005987414 0.006815296 0.001649301 -0.006640135 0.046493044 0.014173903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.299825491099 -949.300161730759 -0.000336239660 -949.300149768507 0.000011962252 -949.300163282501 -0.000013513994 -949.300166240442 -0.000002957941 -949.300463185641 -0.000296945199 -949.300463827392 -0.000000641750 -949.300463506019 0.000000321373 -949.300463861453 -0.000000355434 -949.300463921300 -0.000000059847 -949.300463921976 -0.000000000676 -949.300463922244 -0.000000000268 -949.300463922278 -0.000000000034 -949.300463922 13 9.448459262603e+02 -5.163172081068e+03 1.793382864054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 498073600 MDV= 65593475 LenX= 65593475 LenY= 65534470 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788925 -18.788907 -14.116004 -14.116000 -14.084546 -14.084530 -9.969029 -9.969015 -9.944814 -9.944811 -9.928428 -9.928425 -9.925181 -9.925173 -9.919729 -9.919720 -9.919675 -9.919660 -9.919652 -9.918600 -9.918595 -1.049837 -1.049830 -0.896710 -0.896693 -0.798400 -0.787624 -0.732757 -0.705898 -0.705884 -0.697695 -0.683442 -0.682275 -0.649962 -0.602652 -0.572831 -0.565130 -0.563877 -0.526778 -0.519924 -0.492754 -0.487829 -0.460381 -0.458853 -0.442083 -0.442026 -0.438485 -0.432130 -0.424717 -0.413736 -0.411795 -0.399984 -0.391649 -0.390254 -0.376443 -0.376426 -0.368354 -0.367551 -0.366420 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6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13272 0.85891 0.98790 0.92990 0.98538 1.09464 1.21942 0.26385 0.35770 0.44080 1.13272 0.85891 0.98789 0.92990 0.98507 1.09313 1.22126 0.26379 0.35715 0.44139 1.15938 0.83074 0.84249 0.73637 0.97636 1.03474 1.00610 0.13539 0.23833 0.19298 1.15938 0.83074 0.84249 0.73636 0.97677 1.03535 1.00509 0.13615 0.23957 0.19103 1.16050 0.82958 0.96090 0.86511 0.82887 0.95202 0.90204 0.03839 0.19412 0.21535 1.16050 0.82958 0.96091 0.86512 0.82898 0.95084 0.90310 0.03870 0.19409 0.21506 1.17421 0.81410 0.71798 0.73762 0.86167 0.89439 0.94096 0.09742 0.17352 0.30723 1.17440 0.81399 0.75545 0.39819 0.88171 0.84695 0.84987 -0.08169 -0.06586 -0.10590 1.17440 0.81399 0.75546 0.39816 0.88172 0.84740 0.84937 -0.08169 -0.06728 -0.10440 1.17439 0.81401 0.74991 0.57673 0.89469 0.85990 0.85748 0.09966 0.22164 0.20037 1.17439 0.81401 0.74991 0.57677 0.89471 0.86045 0.85693 0.09959 0.22144 0.20063 1.17437 0.81398 0.74906 0.57739 0.90842 0.85067 0.85692 0.13540 0.12515 0.19541 1.17437 0.81398 0.74906 0.57738 0.90852 0.85119 0.85630 0.13556 0.12471 0.19572 1.17438 0.81409 0.76455 0.33300 0.82232 0.85569 0.89786 -0.06623 0.01178 -0.00943 1.17438 0.81409 0.76455 0.33296 0.82250 0.85584 0.89754 -0.06654 0.01027 -0.00773 1.17434 0.81406 0.74953 0.55694 0.92571 0.83982 0.85972 0.14506 0.12510 0.16545 1.17434 0.81406 0.74954 0.55693 0.92590 0.84015 0.85920 0.14530 0.12463 0.16573 1.17434 0.81407 0.74829 0.54941 0.89312 0.87473 0.86150 0.04908 0.20501 0.17688 1.17434 0.81407 0.74829 0.54942 0.89302 0.87519 0.86113 0.04887 0.20459 0.17750 1.17418 0.81442 0.73182 0.72047 0.98947 0.85276 0.86850 0.22845 0.14436 0.15350 1.17418 0.81442 0.73182 0.72046 0.98945 0.85355 0.86772 0.22868 0.14447 0.15318 0.50998 0.25871 0.50998 0.25866 0.51569 0.24679 0.51569 0.24681 0.51463 0.24088 0.51463 0.24085 0.51072 0.20746 0.51072 0.20750 0.51668 0.23945 0.51668 0.23946 0.49960 0.22108 0.50799 0.24613 0.50789 0.24500 0.50797 0.24614 0.50791 0.24500 0.49960 0.22107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271208 -0.271219 -0.152858 -0.152927 0.053113 0.053135 -0.719095 0.532882 0.532859 -0.448797 -0.448837 -0.386762 -0.386801 0.401988 0.402124 -0.355733 -0.355778 -0.346432 -0.346423 -0.677930 -0.677926 0.231312 0.231358 0.237512 0.237494 0.244495 0.244523 0.281815 0.281779 0.243870 0.243852 0.279315 0.245883 0.247107 0.245897 0.247087 0.279325 0.00000 2.18219430e-03 -1.68952152e-01 4.03636414e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0055 -0.4294 0.0103 0.4296 -188.3827 -112.3641 -117.8299 0.1193 25.7885 -0.0347 -48.8571 27.1614 21.6957 0.1193 25.7885 -0.0347 1.1686 -12.3513 0.1742 -0.0117 23.0859 0.3590 -0.1398 -3.2076 0.1270 -56.3208 -17357.8420 -1223.3635 -626.7692 9.1139 1249.2805 4.0425 -0.3616 117.8811 -0.1229 -2253.3876 -2218.9325 -290.2119 -1.5394 55.3234 1.4121 0 -949.3004639 9.397E-9 2.56E-5 -36.3240529,20.1938506,16.1302022,0.0886674,19.1731016,-0.0257861 C01 [X(C15H16N4O2)] 0.0021822 -0.1689522 0.0040364 @ 0.000040806 0.000023918 -0.000038217 -0.000017819 0.000007196 -0.000009130 -0.000009373 0.000024162 0.000006609 -0.000022314 0.000032491 -0.000030265 -0.000015267 -0.000030474 0.000025830 0.000032027 -0.000016261 0.000031255 0.000006334 0.000006119 -0.000000727 0.000039138 -0.000041844 -0.000064160 -0.000036572 -0.000042574 0.000075536 -0.000047091 0.000002406 0.000029258 0.000064324 -0.000004629 -0.000050562 0.000021384 0.000027344 0.000032717 -0.000030917 0.000056248 -0.000045545 0.000023239 -0.000029499 -0.000043551 -0.000047513 -0.000067688 0.000049221 0.000021691 0.000038263 0.000018232 -0.000029191 0.000053008 -0.000019479 -0.000028969 0.000001896 0.000011450 0.000045715 -0.000004752 -0.000026163 -0.000000264 -0.000001312 0.000017707 -0.000006186 -0.000012220 -0.000015189 0.000003804 0.000000129 0.000007316 -0.000014605 -0.000002741 -0.000001407 0.000005547 0.000005308 -0.000009809 -0.000007513 0.000006071 0.000017813 -0.000008273 -0.000005440 -0.000004451 0.000005224 -0.000008389 0.000009133 -0.000003650 -0.000009807 -0.000004975 0.000008204 -0.000010488 0.000007608 -0.000002875 -0.000001840 0.000002583 0.000000966 -0.000000277 0.000005325 0.000001278 -0.000014638 -0.000010414 -0.000009410 -0.000002296 -0.000008410 -0.000000002 0.000006449 -0.000000871 0.000000059 0.000020350 0.000005437 0.000016186 0.000000045 0.000010293 0.000001880 -0.000004236 0.000020003 268.18609999999984 AuxInfo=1/0/N:20,21,10,12,11,13,16,18,17,19,7,8,9,14,15,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1/rA:37O1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s8;s9;s3;s4;s10s14;s11s15;s12s14;s13s15;s3;s4;s7;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000227257 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:20,21,10,12,11,13,16,18,17,19,7,8,9,14,15,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1/rA:37O1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s8;s9;s3;s4;s10s14;s11s15;s12s14;s13s15;s3;s4;s7;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3147.inp" -scrdir="/scratch/" chk=000227257-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 000227257 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000026 0.036474 0.013287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.626605e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.6428100955 242 568 242 75 75 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:20,21,10,12,11,13,16,18,17,19,7,8,9,14,15,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1/rA:37O1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s8;s9;s3;s4;s10s14;s11s15;s12s14;s13s15;s3;s4;s7;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.101383 0.000000 2.267061 11.984067 0.000000 11.985979 2.266932 9.911437 0.000000 1.281091 13.054668 1.409062 10.912523 0.000000 13.053859 1.281082 10.909960 1.409057 11.974029 0.000000 7.825424 7.825372 5.819259 5.819273 6.571201 6.571201 0.000000 6.321689 8.720006 4.292475 6.630681 5.081023 7.504776 1.527176 0.000000 8.720389 6.321600 6.630295 4.292450 7.505432 5.080987 1.527228 2.576922 0.000000 5.470799 9.922414 3.762184 7.760375 4.190587 8.727804 2.565118 1.418588 3.749862 0.000000 9.924016 5.470801 7.761707 3.762155 8.729383 4.190634 2.564981 3.750659 1.418575 5.018275 0.000000 5.985456 8.626634 3.759383 6.629675 4.863469 7.456818 2.564766 1.416241 3.112261 2.426589 4.056176 0.000000 8.626205 5.985293 6.627325 3.759382 7.457221 4.863379 2.564987 3.111511 1.416263 4.054045 2.426606 3.511258 0.000000 3.554550 10.820268 1.431840 8.723750 2.411041 9.700481 4.387516 2.860690 5.237755 2.446107 6.386064 2.452894 5.331048 0.000000 10.821761 3.554442 8.723629 1.431836 9.702552 2.411009 4.387536 5.238072 2.860669 6.384834 2.446065 5.333107 2.452918 7.471486 0.000000 4.063622 10.902223 2.482441 8.729269 2.783285 9.744330 3.868590 2.470198 4.937803 1.407373 6.200232 2.821645 5.073861 1.421714 7.407556 0.000000 10.904321 4.063641 8.730611 2.482423 9.746565 2.783373 3.868524 4.938620 2.470211 6.199886 1.407378 5.076470 2.821695 7.408795 1.421687 7.320233 0.000000 4.734193 9.726196 2.468985 7.731293 3.721590 8.613162 3.865895 2.463595 4.466586 2.810206 5.442196 1.409523 4.646040 1.419856 6.513420 2.450248 6.386682 0.000000 9.726428 4.733987 7.729324 2.468979 8.614346 3.721463 3.866025 4.466213 2.463567 5.440147 2.810168 4.646899 1.409510 6.511812 1.419873 6.384183 2.450249 5.715893 0.000000 2.712257 12.223482 1.472364 10.274508 2.511627 11.209677 6.719500 5.227098 7.356866 4.993202 8.352394 4.342975 7.331155 2.547179 9.185491 3.845050 9.209284 2.933532 8.284939 0.000000 12.228464 2.712038 10.277145 1.472357 11.215204 2.511607 6.719534 7.358292 5.227091 8.351259 4.993115 7.336260 4.343072 9.187866 2.547201 9.208765 3.844952 8.290199 2.933681 10.616356 0.000000 8.283237 8.086315 6.255224 6.261927 7.050612 6.807401 1.108416 2.163224 2.152631 3.189683 2.620975 2.947243 3.452907 4.852669 4.853933 4.419099 4.026513 4.243379 4.614933 7.079666 7.325363 0.000000 8.086712 8.283446 6.262174 6.254852 6.807805 7.051208 1.108414 2.152726 2.163190 2.621199 3.188350 3.452971 2.948469 4.854169 4.852363 4.026749 4.417977 4.615105 4.244077 7.325471 7.078387 1.768611 0.000000 6.086714 10.219132 4.640303 8.051379 4.818414 9.022416 2.766891 2.177521 4.015708 1.096999 5.276770 3.423963 4.333623 3.433886 6.672594 2.161017 6.475626 3.907167 5.724530 5.961277 8.634713 3.386443 2.361171 0.000000 10.221247 6.086759 8.053938 4.640261 9.024138 4.818487 2.766661 4.016933 2.177531 5.277623 1.097006 4.336068 3.423997 6.674878 3.433834 6.477080 2.160994 5.727273 3.907135 8.638246 5.961144 2.360963 3.384367 5.506406 0.000000 6.895298 7.838832 4.633549 5.976074 5.837312 6.680204 2.769590 2.176238 2.882936 3.424485 3.501581 1.096205 3.379171 3.440412 4.741141 3.917780 4.393357 2.166616 4.293611 4.965697 6.785316 2.974587 3.823897 4.336459 3.766223 0.000000 7.837009 6.895087 5.971630 4.633562 6.679534 5.837173 2.769890 2.881225 2.176235 3.498376 3.424475 3.377567 1.096190 4.737113 3.440446 4.389141 3.917814 4.290792 2.166634 6.777285 4.965891 3.823870 2.976953 3.763302 4.336465 3.555712 0.000000 3.649005 11.844900 2.711436 9.639963 2.421952 10.697152 4.741398 3.457898 5.859412 2.177090 7.156587 3.913164 5.932473 2.178913 8.327910 1.091521 8.283066 3.439417 7.240719 4.180996 10.051592 5.291181 4.705741 2.492299 7.428290 5.009290 5.153971 0.000000 11.847701 3.649200 9.642279 2.711472 10.699865 2.422230 4.741253 5.860509 3.457895 7.156621 2.177083 5.935573 3.913214 8.329949 2.178920 8.283673 1.091521 7.243999 3.439439 10.053708 4.180885 4.705452 5.289581 7.427056 2.492238 5.158560 5.009324 9.262802 0.000000 4.896671 9.846621 2.710113 7.972175 4.104337 8.792697 4.727664 3.443802 5.132470 3.903854 5.948234 2.163661 5.263402 2.190723 6.861135 3.449063 6.759862 1.093827 6.159172 2.576692 8.503068 5.018513 5.574417 5.000847 6.225274 2.475154 4.997375 4.354237 7.543804 0.000000 9.846097 4.896255 7.968761 2.709990 8.793521 4.104028 4.727916 5.131739 3.443820 5.945661 3.903816 5.263563 2.163697 6.858358 2.190671 6.756403 3.449015 6.158155 1.093825 8.495144 2.576862 5.574304 5.019892 6.222212 5.000815 4.999519 2.475272 7.539440 4.354199 6.557649 0.000000 2.174562 13.260130 2.077731 11.302250 2.525590 12.265170 7.724422 6.212391 8.403398 5.825224 9.432444 5.411661 8.334544 3.416728 10.230720 4.558860 10.291318 4.004612 9.285516 1.102533 11.583155 8.094681 8.265716 6.717725 9.720249 6.065095 7.717160 4.665607 11.147063 3.675517 9.437673 0.000000 3.457695 11.569709 2.131031 9.662104 3.229564 10.621676 6.724007 5.285536 7.138239 5.228363 8.107978 4.275859 6.953038 2.878661 8.670935 4.217792 8.822440 2.933041 7.763311 1.104047 9.907349 7.174358 7.390178 6.236193 8.501573 4.761022 6.412164 4.676429 9.669155 2.382370 7.882845 1.801316 0.000000 3.475412 12.218594 2.129899 10.356858 3.239221 11.180071 6.692306 5.265831 7.367266 5.205121 8.228821 4.265696 7.524449 2.866140 9.248539 4.196665 9.122945 2.928834 8.486899 1.103817 10.828050 6.885392 7.388868 6.209932 8.392885 4.759379 7.109138 4.654366 9.887835 2.395598 8.813927 1.802428 1.803689 0.000000 11.580077 3.453057 9.670092 2.131397 10.632882 3.227034 6.729922 7.145637 5.290974 8.112691 5.233724 6.964120 4.280474 8.678932 2.882185 8.827600 4.222303 7.774358 2.936606 9.911973 1.104123 7.395959 7.179002 8.503852 6.241783 6.426173 4.765242 9.672576 4.680499 7.896482 2.383545 10.846511 9.135364 10.161623 0.000000 12.218487 3.479522 10.354121 2.129551 11.180446 3.241676 6.686633 7.362915 5.260501 8.221700 5.199703 7.524067 4.261390 9.245373 2.862753 9.116568 4.192073 8.486799 2.925683 10.822767 1.103752 7.383088 6.878404 8.383177 6.204204 7.111866 4.755690 9.879770 4.650184 8.816778 2.394939 11.763440 10.151948 11.112385 1.803685 0.000000 13.267081 2.174489 11.306891 2.077744 12.272338 2.525665 7.724326 8.405395 6.212306 9.431671 5.825034 8.341077 5.411725 10.234706 3.416703 10.291658 4.558662 9.292723 4.004742 11.585848 1.102536 8.265532 8.092575 9.716482 6.717459 7.726868 6.065281 11.145592 4.665369 9.448174 3.675705 12.551391 10.844999 11.771486 1.800967 1.802770 0.000000 C15H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:20,21,10,12,11,13,16,18,17,19,7,8,9,14,15,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1/rA:37O1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s8;s9;s8;s9;s3;s4;s10s14;s11s15;s12s14;s13s15;s3;s4;s7;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8320088 0.0945095 0.0903920 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= 12561 NPrTT= 64750 LenC2= 10092 LenP2D= 32238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -948.870383355218 -948.320479664986 0.549903690232 -948.737763113443 -0.417283448457 -948.635111417493 0.102651695950 -949.275570179802 -0.640458762309 -949.291038389929 -0.015468210127 -949.298597939794 -0.007559549864 -949.300110542756 -0.001512602963 -949.300167295921 -0.000056753165 -949.300185964940 -0.000018669019 -949.300468449615 -0.000282484674 -949.300462177389 0.000006272226 -949.300470161034 -0.000007983645 -949.300471114821 -0.000000953786 -949.300471352765 -0.000000237944 -949.300471358581 -0.000000005816 -949.300471359407 -0.000000000827 -949.300471359655 -0.000000000248 -949.300471359702 -0.000000000046 -949.300471359716 -0.000000000014 -949.300471360 20 9.448458747947e+02 -5.163171930547e+03 1.793382774297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.19D+03 2.26D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 8.11D+02 5.89D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.27D+00 1.74D-01. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.01D-03 2.63D-03. 81 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.39D-07 2.51D-05. 15 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.92D-11 3.32D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.80D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 543 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.913 -0.008 168.330 -36.588 0.007 148.603 710.031 -0.070 325.000 -149.701 0.056 313.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3547.300S Mon Jan 8 03:21:53 2018 -18.78892 -18.78891 -14.11600 -14.11600 -14.08455 -14.08453 -9.96903 -9.96902 -9.94481 -9.94481 -9.92843 -9.92843 -9.92518 -9.92518 -9.91973 -9.91972 -9.91967 -9.91966 -9.91965 -9.91860 -9.91860 -1.04984 -1.04983 -0.89671 -0.89669 -0.79840 -0.78763 -0.73276 -0.70590 -0.70588 -0.69770 -0.68344 -0.68228 -0.64996 -0.60265 -0.57283 -0.56513 -0.56388 -0.52678 -0.51993 -0.49275 -0.48783 -0.46038 -0.45885 -0.44208 -0.44203 -0.43849 -0.43213 -0.42472 -0.41374 -0.41180 -0.39999 -0.39165 -0.39025 -0.37644 -0.37643 -0.36835 -0.36755 -0.36642 -0.35212 -0.33956 -0.33695 -0.33335 -0.33244 -0.32600 -0.31449 -0.30945 -0.28170 -0.27330 -0.24433 -0.24181 -0.21236 -0.20394 -0.19675 -0.19664 -0.11027 -0.10929 -0.05824 -0.04873 -0.03793 -0.03318 0.06125 0.06191 0.07565 0.08045 0.08234 0.08660 0.08951 0.09057 0.09547 0.09867 0.10916 0.11942 0.13114 0.13663 0.13869 0.14207 0.14495 0.14820 0.15848 0.15885 0.16796 0.17129 0.18353 0.18591 0.19007 0.19494 0.20364 0.20413 0.21278 0.21584 0.21626 0.21678 0.22627 0.23238 0.25437 0.26418 0.27999 0.28010 0.28873 0.29128 0.29240 0.29638 0.30327 0.31514 0.32301 0.32596 0.33387 0.33415 0.34337 0.34892 0.35666 0.35997 0.36727 0.37369 0.37921 0.38361 0.38800 0.39263 0.39310 0.40634 0.41422 0.41481 0.41512 0.42343 0.42679 0.43990 0.44288 0.45379 0.45415 0.46434 0.48334 0.49114 0.51095 0.51692 0.51756 0.52165 0.53321 0.54161 0.54619 0.56876 0.57117 0.59257 0.60865 0.61712 0.63019 0.63378 0.63831 0.64547 0.65578 0.66329 0.67944 0.69933 0.70105 0.72006 0.72413 0.72923 0.73477 0.77720 0.79406 0.80064 0.86925 0.87597 0.88400 0.89776 0.92195 0.92659 0.93098 0.93194 0.94968 0.95145 0.98536 0.98832 1.02246 1.03710 1.04112 1.04434 1.05201 1.05384 1.07433 1.07864 1.09334 1.09389 1.12738 1.13229 1.14812 1.17686 1.18264 1.23146 1.23443 1.28523 1.28572 1.36823 1.37183 1.38771 1.45783 1.45974 1.50462 1.51040 1.64754 1.65206 22.25909 22.34500 22.52874 22.52908 22.53936 22.55437 22.56447 22.56599 22.61428 22.62509 22.68338 22.71720 22.71993 22.76815 22.77353 31.31683 31.31771 31.48869 31.49031 41.49217 41.49245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271207 -0.271218 -0.152854 -0.152921 0.053107 0.053129 -0.719081 0.532889 0.532869 -0.448786 -0.448825 -0.386767 -0.386809 0.401997 0.402131 -0.355740 -0.355784 -0.346434 -0.346422 -0.677925 -0.677923 0.231305 0.231352 0.237507 0.237488 0.244488 0.244518 0.281810 0.281774 0.243870 0.243851 0.279311 0.245884 0.247109 0.245897 0.247089 0.279321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C C C C C C C C C -0.271207 -0.271218 -0.152854 -0.152921 0.053107 0.053129 -0.256424 0.532889 0.532869 -0.211279 -0.211337 -0.142279 -0.142291 0.401997 0.402131 -0.073930 -0.074010 -0.102564 -0.102571 0.094379 0.094384 0.00000 2.22322067e-03 -1.68977788e-01 4.15752252e-03 3.54913432e+02 -7.63638836e-03 1.68330324e+02 -3.65879820e+01 6.79032124e-03 1.48602662e+02 -1.9908 -0.0008 -0.0005 0.0001 3.5957 8.2987 12.7969 16.5118 26.3790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6420 16.3014 26.3750 28.0490 36.2935 77.4958 93.6947 141.4277 168.0223 179.6484 180.3204 203.3061 203.7098 269.9772 293.0301 308.0212 329.0291 349.5598 358.5853 383.8884 391.1496 401.5073 407.5401 408.7407 427.6847 445.6554 471.4351 524.8291 529.0723 618.2837 629.3255 643.4424 645.4752 719.4093 728.5056 779.2474 783.2228 802.8800 820.2360 826.0988 833.3523 842.0058 863.3063 863.9082 864.8190 932.0465 958.6073 967.2450 985.5441 986.4793 1004.9938 1005.0660 1049.6012 1050.3144 1104.6525 1104.6917 1115.3502 1121.7877 1169.8827 1171.0562 1185.9315 1195.9334 1196.0116 1205.7067 1225.4049 1289.8700 1304.2035 1305.0024 1314.6008 1321.3748 1356.0122 1358.6523 1386.9992 1390.4044 1411.0652 1411.4059 1424.6994 1424.8126 1462.1075 1470.9197 1471.3440 1487.3175 1487.3439 1504.7401 1506.1350 1579.2094 1584.6164 1620.1041 1622.6816 2971.2975 2989.2366 2989.3316 3017.0724 3083.4205 3083.5671 3101.6953 3101.7200 3125.0874 3125.2656 3132.0127 3132.1602 3165.6076 3165.6381 3191.9574 3191.9915 5.5405 6.6783 3.6451 3.5938 3.9572 5.1311 5.5392 9.0558 5.4243 1.2375 1.2491 3.6170 3.3080 4.6007 4.2568 6.1850 4.2334 2.7624 4.3921 4.7426 4.4293 5.8189 2.9792 2.9459 5.7417 4.2765 4.7869 2.7136 3.0991 5.9774 5.9151 4.4451 6.0872 3.2479 4.2002 3.6583 4.8806 4.1922 1.4477 4.8680 1.3518 1.3129 1.8588 3.5515 3.4547 1.6289 1.3679 1.5248 1.3589 1.3893 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