Gaussian 09 GINC-KIMIK2021 CBGUSER 000233293 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.1748999999998 0 1 AuxInfo=1/0/N:22,21,20,14,15,16,17,13,8,18,10,12,7,11,9,19,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:39OOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s2s9;s3s11;s10s12;s8;s8;s14;s15;s6s16s17;s4s5s10;s1;s2;s3;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11322.inp" -scrdir="/scratch/" chk=000233293.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233293 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 16 16 16 16 16 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 0 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 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 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 R39 R40 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 22 22 22 9 20 11 21 12 22 19 39 19 18 37 38 8 9 10 14 15 11 13 19 12 13 23 16 24 17 25 18 26 18 27 28 29 30 31 32 33 34 35 36 1.3666 1.452 1.3908 1.4591 1.3844 1.4557 1.3748 0.996 1.2081 1.4146 1.009 1.0093 1.4747 1.4286 1.398 1.4058 1.4056 1.4087 1.4017 1.4911 1.4153 1.3952 1.0899 1.3912 1.0938 1.3918 1.0912 1.4124 1.0865 1.4121 1.0858 1.0958 1.0927 1.0969 1.0927 1.0943 1.0963 1.0937 1.0953 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 9 11 12 19 18 18 37 8 8 9 7 7 14 1 1 7 7 7 13 2 2 9 3 3 11 10 10 12 8 8 16 8 8 17 14 14 18 15 15 18 6 6 16 4 4 5 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 22 22 22 20 21 22 39 37 38 38 9 10 10 14 15 15 7 11 11 13 19 19 9 12 12 11 13 13 12 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 5 10 10 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.9789 112.9412 114.9306 112.4146 116.5905 116.5525 112.3347 119.9123 122.0174 118.0696 120.5424 120.0213 119.4315 112.6686 126.8761 120.448 122.33 120.2697 117.4001 119.7931 120.9086 119.2246 123.0495 115.8505 120.9319 118.916 121.47 119.6136 120.6227 119.7437 119.6292 120.7136 119.4142 119.8716 119.6443 119.8786 120.4731 119.5336 120.0251 120.4312 119.9118 119.9375 120.0447 119.8976 110.3087 129.7763 110.5825 109.8071 101.2234 111.0896 111.9974 111.7372 109.734 102.1145 110.1976 111.759 111.051 111.6395 108.8026 101.9954 111.0896 111.4068 111.3364 111.8181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 9 21 21 11 11 11 22 22 12 12 12 39 39 37 37 38 38 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 14 14 1 1 7 7 7 7 19 19 7 7 13 13 2 2 9 9 3 3 11 11 8 8 24 24 8 8 25 25 14 14 26 26 15 15 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 20 20 20 11 11 21 21 21 12 12 22 22 22 19 19 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 11 28 29 30 9 12 31 32 33 11 13 34 35 36 5 10 16 17 16 17 14 15 14 15 1 11 1 11 13 19 13 19 16 24 16 24 17 25 17 25 2 12 2 12 12 23 12 23 4 5 4 5 3 13 3 13 10 23 10 23 18 26 18 26 18 27 18 27 6 17 6 17 6 16 6 16 178.7846 -2.2047 55.2242 -67.7173 174.0679 113.7326 -69.4139 -64.1833 177.1443 58.4039 -59.4546 125.2241 -69.4959 172.696 53.4095 1.7199 -179.6529 -159.8604 23.8803 -23.3737 160.367 -119.9344 59.2632 59.7508 -121.0516 -2.2317 178.6862 178.0708 -1.0113 178.9305 -1.2693 -1.3787 178.4215 179.9993 -0.7628 0.797 -179.9652 179.6695 -0.6158 -1.1239 178.5908 0.9592 -175.9474 179.9003 2.9937 1.7088 -178.0458 -178.0969 2.1485 104.3435 -77.2051 -75.8467 102.6048 5.357 -179.5521 -177.7718 -2.681 175.7945 -4.4463 0.3662 -179.8746 -0.3778 -179.6518 -179.6165 1.1095 1.0214 179.8707 -178.692 0.1572 -175.9841 0.2711 3.2855 179.5407 175.6636 -0.5907 -3.1809 -179.4351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12064 LenP2D= 38477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.23D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00484 0.00577 0.00851 0.00919 0.00998 0.01342 0.01500 0.01729 0.01778 0.01804 0.01894 0.01931 0.01938 0.01954 0.02003 0.02027 0.02041 0.02071 0.02078 0.02091 0.02109 0.02115 0.02143 0.02192 0.02398 0.02471 0.02894 0.03461 0.06209 0.10052 0.10094 0.10134 0.10621 0.10668 0.10870 0.15315 0.15818 0.15879 0.15968 0.15993 0.15996 0.16000 0.16000 0.16002 0.16007 0.16028 0.16036 0.16069 0.16100 0.16167 0.16670 0.16881 0.20722 0.22007 0.22943 0.23432 0.24214 0.24370 0.24861 0.24939 0.24992 0.25015 0.25145 0.25316 0.26001 0.26559 0.27912 0.31773 0.34034 0.34057 0.34115 0.34162 0.34209 0.34244 0.34336 0.34370 0.34418 0.34482 0.34594 0.34698 0.34799 0.35167 0.35252 0.35350 0.37191 0.37492 0.38277 0.39302 0.40684 0.41203 0.41565 0.42490 0.43024 0.44247 0.44568 0.44830 0.45099 0.45626 0.45958 0.46122 0.46719 0.47660 0.47725 0.49054 0.49199 0.49621 0.51791 0.59632 0.69825 0.96925 RFO step: Lambda=-4.11764728D-07. 1 2 3 0.00207542 0.00000261 0.00000000 0.00001574 0.00001563 0.00001563 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 R39 R40 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 A63 A64 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 2.65676 2.79270 2.66957 2.80812 2.67194 2.80036 2.67711 1.88072 2.36697 2.63858 1.91873 1.91878 2.81658 2.70264 2.70987 2.68322 2.68096 2.68828 2.68190 2.82006 2.68760 2.64928 2.06302 2.65445 2.07230 2.65524 2.07050 2.69262 2.07312 2.69340 2.07323 2.09372 2.08343 2.07990 2.08820 2.07976 2.08713 2.09109 2.07979 2.08760 2.04248 1.98564 2.00392 1.87781 2.10899 2.10836 2.06497 2.08842 2.14149 2.04879 2.10010 2.13066 2.05228 2.05756 2.10067 2.11695 2.11292 2.12027 2.04360 2.07774 2.11261 2.09271 2.12141 2.07239 2.08774 2.10647 2.09679 2.07962 2.12309 2.08185 2.07812 2.12151 2.08470 2.07668 2.10126 2.09237 2.08956 2.10277 2.09237 2.08804 2.10892 2.10899 2.06527 2.09832 1.94634 2.23724 1.92540 1.93557 1.83019 1.92205 1.91539 1.93347 1.91496 1.84002 1.92686 1.92243 1.92719 1.93064 1.92001 1.83885 1.93641 1.91773 1.92011 1.92933 -2.19636 1.07902 1.04445 -1.08981 3.10561 1.93974 -1.18445 -1.10332 3.11016 1.02458 -1.13259 2.07073 -1.11524 3.10187 1.01347 0.01954 -3.07175 -3.12603 0.02102 -0.02987 3.11719 -2.13833 0.98451 0.89886 -2.26149 0.00846 3.01495 -3.03420 -0.02771 -3.02155 0.24480 0.01788 -2.99896 3.13152 0.00690 0.00786 -3.11676 3.13981 0.02480 -0.02005 -3.13506 -0.08274 3.04165 -3.08593 0.03847 -0.01909 -3.13404 3.00303 -0.11193 -2.77029 0.42660 0.49132 -2.59498 0.00627 3.08561 -3.11777 -0.03844 3.11008 -0.05789 0.02900 -3.13898 0.00781 -3.13304 3.13247 -0.00838 0.01656 -3.12213 3.13169 -0.00700 3.13537 -0.01155 -0.00696 3.12930 3.13586 -0.00040 -0.00862 3.13830 0.00001 -0.00001 0.00004 0.00004 0.00000 0.00006 -0.00012 0.00002 0.00005 0.00011 0.00008 0.00008 -0.00002 -0.00001 -0.00010 -0.00001 0.00004 -0.00003 0.00001 0.00008 0.00003 0.00007 0.00000 0.00006 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00016 0.00007 -0.00001 0.00007 0.00001 0.00001 -0.00002 0.00011 -0.00012 0.00002 0.00003 -0.00003 0.00000 0.00009 -0.00010 0.00001 0.00003 -0.00008 0.00005 -0.00008 0.00008 -0.00001 -0.00003 0.00004 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-0.00010 0.00251 0.00238 0.00237 0.00004 -0.00001 -0.00023 -0.00005 -0.00002 0.00016 -0.00182 -0.00172 -0.00119 -0.00109 0.00030 0.00039 -0.00029 -0.00019 -0.00022 -0.00056 0.00043 0.00008 0.00047 0.00047 0.00038 0.00038 -0.00025 -0.00032 -0.00015 -0.00022 -0.00067 -0.00013 -0.00082 -0.00028 -0.00019 -0.00012 0.00015 0.00022 0.00397 0.00389 0.00362 0.00354 0.00051 0.00108 -0.00004 0.00053 0.00024 0.00018 -0.00030 -0.00036 -0.00026 -0.00016 -0.00026 -0.00016 -0.00020 -0.00004 -0.00013 0.00003 0.00008 -0.00010 -0.00002 -0.00019 0.00015 0.00032 -0.00001 0.00016 2.65689 2.79269 2.66962 2.80824 2.67192 2.80059 2.67666 1.88072 2.36698 2.63876 1.91888 1.91893 2.81638 2.70263 2.70981 2.68323 2.68112 2.68827 2.68193 2.82035 2.68757 2.64944 2.06303 2.65453 2.07231 2.65521 2.07053 2.69258 2.07313 2.69347 2.07325 2.09381 2.08351 2.07988 2.08819 2.07977 2.08712 2.09108 2.07979 2.08763 2.04190 1.98577 2.00384 1.87842 2.10908 2.10846 2.06479 2.08885 2.14119 2.04871 2.10041 2.13048 2.05215 2.05787 2.10034 2.11699 2.11302 2.12034 2.04348 2.07755 2.11273 2.09278 2.12134 2.07259 2.08765 2.10645 2.09684 2.07959 2.12314 2.08181 2.07811 2.12157 2.08465 2.07667 2.10131 2.09230 2.08958 2.10281 2.09235 2.08803 2.10898 2.10899 2.06520 2.09871 1.94630 2.23688 1.92550 1.93535 1.83039 1.92197 1.91537 1.93350 1.91496 1.84003 1.92679 1.92244 1.92720 1.93068 1.92006 1.83884 1.93630 1.91782 1.92003 1.92939 -2.19519 1.08006 1.04402 -1.09006 3.10532 1.93840 -1.18634 -1.10270 3.11078 1.02518 -1.13213 2.07063 -1.11273 3.10425 1.01584 0.01959 -3.07175 -3.12627 0.02097 -0.02989 3.11735 -2.14014 0.98278 0.89768 -2.26258 0.00875 3.01534 -3.03449 -0.02790 -3.02176 0.24424 0.01830 -2.99888 3.13199 0.00737 0.00824 -3.11638 3.13957 0.02449 -0.02020 -3.13528 -0.08341 3.04152 -3.08675 0.03819 -0.01928 -3.13416 3.00318 -0.11171 -2.76632 0.43049 0.49494 -2.59143 0.00678 3.08668 -3.11781 -0.03791 3.11032 -0.05771 0.02870 -3.13934 0.00755 -3.13320 3.13221 -0.00854 0.01636 -3.12217 3.13156 -0.00697 3.13545 -0.01164 -0.00698 3.12911 3.13601 -0.00008 -0.00864 3.13846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000036 0.007369 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.059810e-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 R39 R40 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 22 22 22 9 20 11 21 12 22 19 39 19 18 37 38 8 9 10 14 15 11 13 19 12 13 23 16 24 17 25 18 26 18 27 28 29 30 31 32 33 34 35 36 1.4059 1.4778 1.4127 1.486 1.4139 1.4819 1.4167 0.9952 1.2525 1.3963 1.0153 1.0154 1.4905 1.4302 1.434 1.4199 1.4187 1.4226 1.4192 1.4923 1.4222 1.4019 1.0917 1.4047 1.0966 1.4051 1.0957 1.4249 1.097 1.4253 1.0971 1.1079 1.1025 1.1006 1.105 1.1006 1.1045 1.1066 1.1006 1.1047 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A63 A64 9 11 12 19 18 18 37 8 8 9 7 7 14 1 1 7 7 7 13 2 2 9 3 3 11 10 10 12 8 8 16 8 8 17 14 14 18 15 15 18 6 6 16 4 4 5 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 22 22 22 20 21 22 39 37 38 38 9 10 10 14 15 15 7 11 11 13 19 19 9 12 12 11 13 13 12 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 5 10 10 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.0254 113.7685 114.816 107.5907 120.8361 120.8002 118.3142 119.6578 122.6982 117.3868 120.327 122.0776 117.5871 117.8897 120.3598 121.2924 121.0617 121.4825 117.0898 119.0455 121.0437 119.9032 121.548 118.7394 119.6188 120.6921 120.1371 119.1534 121.6441 119.2814 119.0675 121.5535 119.4445 118.9849 120.3932 119.8841 119.7227 120.48 119.884 119.6358 120.8322 120.836 118.3311 120.2248 111.5169 128.1842 110.3173 110.8999 104.8621 110.1252 109.7436 110.7796 109.7189 105.4255 110.4007 110.1473 110.4199 110.6173 110.0083 105.3584 110.9484 109.8778 110.0145 110.5423 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 20 20 9 9 9 21 21 11 11 11 22 22 12 12 12 39 39 37 37 38 38 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 14 14 1 1 7 7 7 7 19 19 7 7 13 13 2 2 9 9 3 3 11 11 8 8 24 24 8 8 25 25 14 14 26 26 15 15 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 20 20 20 11 11 21 21 21 12 12 22 22 22 19 19 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 11 28 29 30 9 12 31 32 33 11 13 34 35 36 5 10 16 17 16 17 14 15 14 15 1 11 1 11 13 19 13 19 16 24 16 24 17 25 17 25 2 12 2 12 12 23 12 23 4 5 4 5 3 13 3 13 10 23 10 23 18 26 18 26 18 27 18 27 6 17 6 17 6 16 6 -125.842 61.8232 59.8428 -62.4418 177.9386 111.1388 -67.8642 -63.2158 178.1992 58.7042 -64.8926 118.6442 -63.8987 177.7242 58.0677 1.1198 -175.9983 -179.1085 1.2043 -1.7112 178.6017 -122.5171 56.4082 51.501 -129.5737 0.4847 172.7442 -173.8471 -1.5876 -173.1219 14.0262 1.0242 -171.8278 179.4231 0.3953 0.4506 -178.5772 179.898 1.4212 -1.1487 -179.6255 -4.7406 174.274 -176.8107 2.2039 -1.0936 -179.5673 172.0609 -6.4129 -158.7259 24.4425 28.1504 -148.6813 0.3595 176.7922 -178.635 -2.2023 178.1943 -3.3171 1.6613 -179.8501 0.4476 -179.5098 179.4773 -0.4801 0.9489 -178.8849 179.4326 -0.4013 179.6437 -0.6615 -0.3989 179.2959 179.6717 -0.0231 -0.494 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 286.1748999999998 AuxInfo=1/0/N:22,21,20,14,15,16,17,13,8,18,10,12,7,11,9,19,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:39OOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s2s9;s3s11;s10s12;s8;s8;s14;s15;s6s16s17;s4s5s10;s1;s2;s3;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922186 0.000000 4.935264 2.886997 0.000000 5.544707 6.309405 5.271691 0.000000 5.507701 6.507675 5.644332 2.237259 0.000000 6.006190 8.818776 9.898411 6.712807 6.175115 0.000000 2.326700 3.731003 4.205411 3.322022 3.261392 5.693470 0.000000 2.691221 4.935112 5.679912 3.669163 3.377370 4.219039 1.474714 0.000000 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7.268201 8.701586 8.476992 9.150949 7.512570 4.387577 1.100564 4.025715 6.104189 7.427205 6.957422 9.419553 9.055414 5.207100 3.516799 4.902887 1.808343 0.000000 4.518741 2.138273 2.457414 6.584377 7.435800 10.205325 4.933481 6.219776 3.927779 4.964937 2.703331 2.831772 4.068201 6.899761 7.070569 8.196801 8.347072 8.871713 6.356440 4.985973 1.104463 3.078382 4.613631 6.580853 6.912646 8.831256 9.084204 5.662527 4.324134 5.719380 1.814542 1.813040 0.000000 5.729715 3.768653 2.131336 5.757525 6.507964 10.781573 5.148000 6.581869 4.645709 4.626357 3.515977 2.752418 3.484572 7.602372 7.194476 8.939148 8.590730 9.400859 5.605210 5.794366 4.517208 1.106558 3.561634 7.482827 6.724244 9.750354 9.175855 5.688456 5.262621 6.870817 5.406141 4.993739 4.101124 0.000000 6.410620 3.890009 2.066686 6.696453 7.784185 11.870332 6.130438 7.612770 5.430704 5.635854 4.058800 3.331222 4.328183 8.509066 8.356920 9.888894 9.757811 10.476230 6.728449 6.526146 4.042573 1.100579 4.335056 8.241643 7.963932 10.621685 10.405512 6.691031 5.799279 7.518756 5.020418 4.338204 3.346247 1.806634 0.000000 4.918348 2.418273 2.141718 6.636083 7.211459 10.666148 5.098793 6.504867 4.143750 4.999277 2.840015 2.722705 3.980670 7.571499 7.046411 8.885010 8.440027 9.293784 6.287111 4.817168 3.058374 1.104710 4.420902 7.502752 6.533685 9.721824 8.991183 4.979334 4.044094 5.799232 4.081218 3.308045 2.858995 1.811525 1.812434 0.000000 6.589515 9.339219 10.618684 8.346985 6.333961 1.015349 6.340789 4.865725 7.076231 7.295218 8.494678 9.206321 8.673737 4.556387 4.066960 3.375910 2.670690 2.105685 7.131218 7.184347 10.169816 11.328805 9.448534 5.506252 4.769468 3.707929 2.479035 6.970910 8.276699 6.943344 9.624145 10.876606 10.787241 11.233273 12.384253 11.091449 0.000000 6.922543 9.549278 10.549821 7.816920 6.056218 1.015377 6.334481 4.865857 7.232712 7.103056 8.599915 9.159602 8.489619 4.065457 4.557805 2.669877 3.376073 2.105346 6.786646 7.815590 10.200778 11.455162 9.169270 4.770541 5.505532 2.479869 3.706768 7.754709 8.855007 7.665438 9.552228 11.004479 10.706222 11.424121 12.457670 11.336360 1.743533 0.000000 6.893918 7.335424 5.875919 0.995232 2.351842 7.667959 4.477415 4.876270 5.691633 3.253371 5.948789 5.090851 3.689744 4.694955 5.953641 5.623804 6.710555 6.583338 1.962044 7.980458 7.911009 6.885771 3.264466 4.182615 6.422473 5.867696 7.629011 7.798096 8.361436 8.809963 7.869677 8.976273 7.578399 6.549776 7.559863 7.539502 8.424918 7.833737 0.000000 0.4479032 0.1865072 0.1424850 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12020 LenP2D= 38161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.15D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1049.03586765707 -1049.07438587257 -0.038518215500 -1049.28665122085 -0.212265348279 -1048.22664015799 1.060011062855 -1049.27555084552 -1.048910687529 -1049.39215604480 -0.116605199278 -1049.39377438852 -0.001618343724 -1049.39417110679 -0.000396718267 -1049.39426650710 -0.000095400314 -1049.39428159485 -0.000015087749 -1049.39435345374 -0.000071858887 -1049.39435347756 -0.000000023824 -1049.39435377499 -0.000000297425 -1049.39435385649 -0.000000081504 -1049.39435388890 -0.000000032410 -1049.39435389035 -0.000000001443 -1049.39435389042 -0.000000000072 -1049.39435389041 0.000000000012 -1049.39435389042 -0.000000000013 -1049.39435389 19 1.045701541360e+03 -6.106184192665e+03 2.185144371021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86843620e-01 6.23487704e-01 7.67356849e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 7 6 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 1 0.002936066 0.007014727 0.000338291 -0.008762289 0.001938325 0.006665916 -0.007304943 0.000985392 -0.008784255 -0.004025229 -0.013265124 0.028604259 0.029740455 -0.006824820 -0.062651998 -0.007255738 -0.006965051 0.001544131 -0.005271529 0.004988799 -0.001354217 -0.006877678 -0.000240932 0.000142600 0.009153046 -0.020189085 0.000185160 0.001470873 -0.008000870 -0.006521792 0.007859885 -0.008327956 0.003664367 0.010029521 -0.006971899 -0.006694093 0.001313568 -0.001586362 -0.000728728 -0.004325431 -0.004705574 -0.007260415 -0.002410028 0.000921176 0.005858301 0.004276899 0.001652788 0.000910670 0.001308770 0.000471081 0.000150513 0.016706609 0.006593644 -0.002305863 -0.021303998 0.007223269 0.040244656 0.010969390 0.008414315 0.008189389 -0.007537256 0.004699126 0.006750332 -0.010365882 -0.001816172 -0.003787033 -0.001994591 -0.000889622 -0.000221752 -0.000065629 0.000669579 -0.000124757 -0.001063955 -0.000105460 0.001806280 0.004582837 -0.000520175 -0.004963444 0.004108999 0.002654563 0.005634003 -0.001780553 0.004454685 0.001643017 -0.004258301 0.006644786 -0.003384756 -0.002629390 0.007905020 0.000533369 0.002913837 0.003824033 -0.008034968 -0.006172382 0.004754433 -0.006371554 -0.003669584 -0.002159125 -0.004347766 -0.000788285 -0.003154648 0.008154507 -0.006757217 0.000751946 0.006751602 -0.001368925 0.003526826 0.003963340 0.003709588 0.005022427 0.010898307 0.005255770 -0.001539449 -0.011035658 -0.000347302 0.002151380 -0.004059962 0.062651998 0.009908032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1049.41800072706 -1049.41809563987 -0.000094912806 -1049.41808802692 0.000007612952 -1049.41809754596 -0.000009519040 -1049.41833309886 -0.000235552906 -1049.41833289346 0.000000205405 -1049.41833342670 -0.000000533239 -1049.41833354748 -0.000000120782 -1049.41833358956 -0.000000042080 -1049.41833359062 -0.000000001060 -1049.41833359093 -0.000000000307 -1049.41833359093 -0.000000000008 -1049.41833359 12 1.044461832160e+03 -6.055773081411e+03 2.160915595469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.796413 -18.789065 -18.782827 -18.775892 -18.752347 -14.001937 -10.026471 -9.966568 -9.964831 -9.962544 -9.944031 -9.941530 -9.941443 -9.935161 -9.925524 -9.923307 -9.907583 -9.894820 -9.891760 -9.891341 -9.888105 -9.887600 -1.001577 -0.972728 -0.953402 -0.942706 -0.920433 -0.832963 -0.786481 -0.751088 -0.702108 -0.695986 -0.662001 -0.654343 -0.644760 -0.623156 -0.613431 -0.584476 -0.551314 -0.546395 -0.532112 -0.513032 -0.476841 -0.468219 -0.466360 -0.459044 -0.454390 -0.433639 -0.423024 -0.418593 -0.409366 -0.404018 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S 1.13232 0.85941 0.94139 0.91040 1.28838 1.00790 1.13398 0.43134 0.21095 0.35498 1.13232 0.85943 0.93740 0.92261 1.18955 1.15736 1.08175 0.34569 0.34884 0.33238 1.13234 0.85941 0.94095 0.91675 0.97659 1.33796 1.11001 0.19852 0.46989 0.35599 1.13238 0.85937 0.95277 0.89822 1.20661 1.00368 1.22963 0.44335 0.23822 0.47721 1.13255 0.85912 0.97698 0.86181 1.04445 1.27979 1.04714 0.23838 0.43831 0.34526 1.15902 0.83142 0.81020 0.75582 0.95655 1.16344 1.03591 0.20651 0.48228 0.29570 1.17434 0.81369 0.74860 0.51253 0.91752 0.90084 0.77822 -0.10912 -0.09198 0.23277 1.17427 0.81393 0.74512 0.44614 0.87988 0.85292 0.89031 -0.14066 0.10941 -0.16801 1.17441 0.81375 0.76072 0.39957 0.91357 0.79150 0.83344 0.06017 -0.05225 0.21961 1.17430 0.81385 0.74581 0.48266 0.90679 0.88943 0.82278 -0.12594 -0.12150 0.23566 1.17438 0.81383 0.75927 0.36769 0.87075 0.82980 0.84730 0.02559 0.04827 0.22473 1.17439 0.81387 0.76199 0.35164 0.77663 0.93533 0.83755 -0.04779 -0.08930 0.20781 1.17434 0.81391 0.74710 0.60763 0.91089 0.94952 0.76799 0.14510 0.19462 0.22734 1.17440 0.81395 0.75358 0.55388 0.91432 0.79876 0.89294 0.06980 0.22529 0.17432 1.17440 0.81397 0.75564 0.54069 0.91943 0.79432 0.89123 0.05871 0.20013 0.18430 1.17431 0.81415 0.74320 0.53818 0.91581 0.83619 0.88542 0.16019 0.21979 0.13085 1.17430 0.81414 0.74219 0.54184 0.91313 0.84167 0.88288 0.14653 0.25632 0.12349 1.17445 0.81410 0.76893 0.32227 0.82414 0.81623 0.91236 -0.06172 0.07958 -0.14538 1.17464 0.81375 0.80085 0.29111 0.83940 0.84798 0.74817 0.14389 0.14251 0.14772 1.17438 0.81429 0.74810 0.69099 0.97092 0.86756 0.78771 0.19634 0.15798 0.11444 1.17438 0.81429 0.74719 0.69940 0.91257 0.96542 0.74508 0.17904 0.19053 0.09814 1.17438 0.81431 0.74682 0.69549 0.86874 0.96984 0.78729 0.15989 0.19303 0.11700 0.50748 0.19737 0.51718 0.25119 0.51808 0.27355 0.51569 0.27153 0.51594 0.27253 0.51335 0.28043 0.50840 0.23064 0.51400 0.25272 0.51205 0.25156 0.51421 0.25857 0.50922 0.23391 0.51261 0.26388 0.51400 0.25585 0.50970 0.23956 0.49614 0.20073 0.49602 0.20043 0.47413 0.14810 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 38 39 O O O O O N C 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 H -0.271050 -0.307342 -0.298406 -0.441450 -0.223784 -0.696841 0.122584 0.396703 0.085515 0.176157 0.038382 0.277875 -0.538419 -0.371244 -0.332841 -0.418087 -0.436502 0.495048 0.049982 -0.522703 -0.526041 -0.526792 0.295155 0.231628 0.208373 0.212784 0.211528 0.206218 0.260963 0.233285 0.236393 0.227218 0.256868 0.223509 0.230149 0.250742 0.303125 0.303546 0.377772 0.00000 -2.90071633e-02 8.22600902e-01 2.66428288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0737 2.0908 0.6772 2.1990 -91.9304 -120.0228 -122.3694 0.7868 -6.2013 6.2580 19.5105 -8.5819 -10.9285 0.7868 -6.2013 6.2580 140.4473 -31.0222 -20.0472 -6.5808 66.6645 -5.8189 13.4403 17.8274 -3.5309 43.3238 -4796.8333 -2029.4251 -571.5483 176.3979 -139.7778 -108.8823 -67.3873 -8.7756 -132.8746 -1514.4745 -1108.8155 -494.1765 -31.2677 3.6418 -10.2983 0 -1049.4183336 9.278E-9 4.582E-5 14.5055443,-6.380457,-8.1250873,0.584976,-4.6105356,4.6526812 C01 [X(C16H17N1O5)] -0.0290072 0.8226009 0.2664283 @ 0.000007808 0.000054112 -0.000032907 0.000009085 -0.000000675 0.000055272 0.000023608 0.000042894 -0.000043668 0.000061085 0.000135204 0.000070078 0.000031597 0.000074952 0.000057506 -0.000002664 0.000001918 0.000010369 -0.000047821 0.000010031 -0.000028041 -0.000019019 -0.000104956 -0.000065280 0.000009858 -0.000043601 0.000022263 -0.000009884 0.000149866 0.000102361 -0.000002873 0.000013855 -0.000010433 -0.000006787 -0.000028294 -0.000025882 0.000038754 -0.000067848 0.000000452 -0.000048747 -0.000004300 0.000014472 0.000014823 0.000008602 0.000043378 0.000062286 0.000025468 0.000041875 -0.000017458 0.000007253 -0.000008957 -0.000086655 -0.000049404 -0.000028767 -0.000022172 -0.000233347 -0.000161314 0.000039243 -0.000019024 -0.000039329 -0.000011191 0.000041320 -0.000026200 -0.000047878 -0.000017150 0.000038804 -0.000005943 -0.000000718 0.000002912 -0.000007708 -0.000003687 -0.000006166 -0.000014514 0.000002633 0.000008867 0.000003296 -0.000008022 -0.000006102 0.000003570 0.000003558 0.000014351 -0.000013237 -0.000014783 0.000027569 -0.000046380 -0.000001960 -0.000005566 -0.000012565 0.000000383 0.000013059 0.000005919 0.000005381 -0.000007767 0.000001659 0.000010420 -0.000008194 0.000003937 0.000004605 -0.000002265 0.000007210 0.000011400 0.000007456 -0.000001714 -0.000003890 -0.000003017 0.000002010 0.000016636 -0.000006879 0.000052313 0.000037049 0.000058994 0.000061240 -0.000022637 -0.000049375 -0.000014092 -0.000033243 -0.000023928 286.1748999999998 AuxInfo=1/0/N:22,21,20,14,15,16,17,13,8,18,10,12,7,11,9,19,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:39OOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s2s9;s3s11;s10s12;s8;s8;s14;s15;s6s16s17;s4s5s10;s1;s2;s3;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000233293 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1748999999998 0 1 AuxInfo=1/0/N:22,21,20,14,15,16,17,13,8,18,10,12,7,11,9,19,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:39OOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s2s9;s3s11;s10s12;s8;s8;s14;s15;s6s16s17;s4s5s10;s1;s2;s3;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12716.inp" -scrdir="/scratch/" chk=000233293-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233293 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 16 16 16 16 16 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 0 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 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 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| 0.000232 0.000057 0.067715 0.017401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.908009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1800.9773554421 254 596 254 80 80 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 39 39 39 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 0 0 286.1748999999998 AuxInfo=1/0/N:22,21,20,14,15,16,17,13,8,18,10,12,7,11,9,19,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:39OOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s2s9;s3s11;s10s12;s8;s8;s14;s15;s6s16s17;s4s5s10;s1;s2;s3;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.820920 0.000000 4.926394 2.890526 0.000000 6.092477 6.380802 4.936335 0.000000 5.390274 6.570911 6.025863 2.315662 0.000000 6.213250 8.899849 10.028222 7.585026 5.692553 0.000000 2.429617 3.763327 4.287860 3.722670 3.060389 5.757181 0.000000 2.825842 4.962343 5.772116 4.343049 2.996017 4.266858 1.490472 0.000000 1.405898 2.443512 3.766637 4.839893 4.442869 6.586892 1.430177 2.525167 0.000000 3.722889 4.241401 3.731698 2.405148 2.471217 6.637520 1.434000 2.566534 2.447150 0.000000 2.453973 1.412675 2.475113 5.006872 5.178970 7.986257 2.486490 3.837626 1.422577 2.829501 0.000000 3.747788 2.467903 1.413932 4.127734 4.843089 8.621195 2.874855 4.360810 2.462462 2.451667 1.422218 0.000000 4.225662 3.739242 2.422985 2.731834 3.629908 8.025115 2.484066 3.861114 2.824731 1.419200 2.441101 1.401937 0.000000 3.905223 5.970829 6.540135 4.298046 3.086947 3.733630 2.524841 1.419898 3.630719 3.163838 4.827254 5.179960 4.486640 0.000000 2.993909 5.485867 6.691954 5.515001 3.786615 3.735078 2.545610 1.418700 3.169902 3.723083 4.558099 5.292516 4.952169 2.427871 0.000000 4.837964 7.189500 7.935439 5.408893 3.914813 2.453408 3.824487 2.466172 4.841432 4.517919 6.125353 6.565372 5.872512 1.404673 2.814533 0.000000 4.138134 6.793604 8.062605 6.419712 4.481964 2.453814 3.837839 2.464400 4.506426 4.925786 5.916577 6.655626 6.236180 2.812299 1.405093 2.447297 0.000000 4.956826 7.571673 8.634196 6.393565 4.554096 1.396276 4.360918 2.870584 5.221531 5.271607 6.611825 7.226118 6.648316 2.455320 2.457108 1.424874 1.425288 0.000000 4.981548 5.727123 4.902557 1.416664 1.252547 6.432191 2.553137 3.034297 3.830864 1.492313 4.314450 3.783104 2.483958 3.211972 4.123648 4.355996 5.064491 5.181297 0.000000 1.477833 2.960153 5.437464 7.193513 6.374054 6.996860 3.580847 3.968168 2.459407 4.793077 3.087665 4.444793 5.135522 5.188034 3.702264 5.995812 4.764298 5.837341 6.047568 0.000000 3.739391 1.485990 3.130508 6.921460 7.439683 9.650424 4.658686 5.819052 3.452282 5.007385 2.428162 3.101704 4.364821 6.584834 6.514729 7.804507 7.751050 8.349551 6.472507 4.085066 0.000000 5.432882 3.097295 1.481887 6.006408 6.867765 10.839746 5.123632 6.594396 4.423904 4.713942 3.102119 2.440083 3.499904 7.558501 7.286964 8.920931 8.690548 9.448384 5.865901 5.555124 3.582635 0.000000 5.317201 4.619405 2.630009 2.365491 3.862152 8.767023 3.471124 4.743668 3.916349 2.182136 3.427410 2.156019 1.091705 5.210749 5.864236 6.565510 7.096114 7.420836 2.677602 6.202430 5.109344 3.692784 0.000000 4.336012 5.989204 6.203581 3.742521 3.130596 4.612144 2.728882 2.177571 3.836530 2.968779 4.803176 4.938170 4.146434 1.096616 3.424864 2.161582 3.908822 3.442683 2.953180 5.731486 6.413057 7.373238 4.744163 0.000000 2.776498 5.110685 6.491714 5.933299 4.270437 4.611377 2.766269 2.177482 3.034147 3.957395 4.319899 5.152029 5.002761 3.425354 1.095663 3.910120 2.160275 3.442669 4.533997 3.067613 6.302726 6.872418 5.948273 4.337177 0.000000 5.765463 8.016036 8.614992 5.750717 4.474790 2.695700 4.695019 3.454698 5.733184 5.216122 6.944668 7.291942 6.525699 2.170761 3.911502 1.097046 3.445130 2.187192 4.901040 6.987660 8.498102 9.698694 7.121855 2.484076 5.007121 0.000000 4.703943 7.381527 8.824603 7.368286 5.331708 2.694700 4.715421 3.453145 5.228497 5.835248 6.618458 7.437913 7.100534 3.909358 2.171187 3.444561 1.097106 2.186671 5.987426 5.031289 8.417523 9.320551 7.974951 5.005909 2.482675 4.357234 0.000000 2.132742 3.556394 5.678034 7.086205 6.047013 6.868909 3.605574 3.922829 2.756331 4.754142 3.455002 4.643152 5.180319 5.269582 3.417573 6.029825 4.491971 5.724343 5.867842 1.107950 4.870834 5.661430 6.203531 5.920069 2.531172 7.086355 4.632375 0.000000 2.135877 2.279593 4.966608 7.510979 6.978906 8.060431 4.109870 4.786074 2.781297 5.128388 2.869500 4.218365 5.168778 5.992046 4.698828 6.917517 5.830122 6.869524 6.495846 1.102502 3.394738 4.909580 6.187535 6.399003 4.053977 7.879139 6.123247 1.812082 0.000000 2.056645 3.817902 6.439661 8.048862 7.096419 6.841316 4.348485 4.438216 3.334372 5.664655 4.062097 5.451803 6.113769 5.527844 3.979961 6.130192 4.778077 5.823816 6.860329 1.100634 4.725843 6.584136 7.195726 6.150554 3.425911 7.089215 4.908890 1.806333 1.813260 0.000000 3.472828 2.130103 3.814496 6.894174 7.335895 9.064417 4.493968 5.470822 3.375808 4.979795 2.727203 3.516083 4.566631 6.067108 6.220057 7.212984 7.350393 7.813315 6.406552 4.084245 1.105030 4.523108 5.369960 5.861051 6.161808 7.831493 8.063713 4.997172 3.612791 4.560013 0.000000 4.358433 2.071089 3.909378 7.988127 8.447022 10.418379 5.605692 6.711291 4.302616 6.034428 3.324520 4.055218 5.379880 7.534600 7.268201 8.701586 8.476992 9.150948 7.512570 4.387576 1.100564 4.025716 6.104189 7.427205 6.957422 9.419552 9.055414 5.207100 3.516798 4.902887 1.808342 0.000000 4.518740 2.138273 2.457414 6.584377 7.435800 10.205325 4.933481 6.219776 3.927779 4.964936 2.703331 2.831772 4.068200 6.899761 7.070568 8.196801 8.347072 8.871713 6.356439 4.985973 1.104463 3.078383 4.613630 6.580853 6.912646 8.831255 9.084203 5.662526 4.324134 5.719380 1.814542 1.813040 0.000000 5.729715 3.768653 2.131335 5.757526 6.507964 10.781573 5.148000 6.581869 4.645709 4.626357 3.515976 2.752418 3.484572 7.602372 7.194475 8.939148 8.590730 9.400859 5.605210 5.794366 4.517208 1.106557 3.561634 7.482827 6.724244 9.750353 9.175856 5.688456 5.262620 6.870816 5.406140 4.993739 4.101124 0.000000 6.410620 3.890009 2.066686 6.696453 7.784185 11.870332 6.130439 7.612770 5.430704 5.635854 4.058800 3.331222 4.328182 8.509065 8.356919 9.888895 9.757811 10.476230 6.728448 6.526147 4.042574 1.100580 4.335056 8.241643 7.963932 10.621685 10.405512 6.691030 5.799279 7.518756 5.020418 4.338205 3.346248 1.806633 0.000000 4.918348 2.418274 2.141719 6.636084 7.211460 10.666149 5.098794 6.504868 4.143750 4.999277 2.840016 2.722706 3.980669 7.571499 7.046411 8.885010 8.440027 9.293785 6.287112 4.817169 3.058374 1.104710 4.420902 7.502753 6.533685 9.721824 8.991183 4.979334 4.044094 5.799232 4.081218 3.308045 2.858995 1.811525 1.812434 0.000000 6.589514 9.339219 10.618684 8.346985 6.333961 1.015349 6.340788 4.865724 7.076230 7.295218 8.494677 9.206320 8.673737 4.556387 4.066960 3.375909 2.670690 2.105685 7.131218 7.184347 10.169815 11.328804 9.448534 5.506252 4.769467 3.707929 2.479034 6.970910 8.276699 6.943344 9.624144 10.876605 10.787240 11.233272 12.384252 11.091449 0.000000 6.922543 9.549278 10.549822 7.816920 6.056218 1.015377 6.334480 4.865857 7.232712 7.103057 8.599915 9.159602 8.489620 4.065458 4.557805 2.669877 3.376073 2.105345 6.786646 7.815590 10.200777 11.455161 9.169271 4.770542 5.505532 2.479870 3.706768 7.754709 8.855007 7.665438 9.552228 11.004479 10.706221 11.424121 12.457670 11.336360 1.743533 0.000000 6.893918 7.335424 5.875919 0.995232 2.351842 7.667960 4.477416 4.876269 5.691633 3.253371 5.948789 5.090851 3.689744 4.694955 5.953641 5.623805 6.710554 6.583338 1.962044 7.980459 7.911008 6.885771 3.264466 4.182615 6.422472 5.867697 7.629012 7.798096 8.361435 8.809963 7.869677 8.976273 7.578399 6.549776 7.559862 7.539503 8.424918 7.833737 0.000000 C16H17NO5 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 0 0 286.1748999999998 AuxInfo=1/0/N:22,21,20,14,15,16,17,13,8,18,10,12,7,11,9,19,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:39OOOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s2s9;s3s11;s10s12;s8;s8;s14;s15;s6s16s17;s4s5s10;s1;s2;s3;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4479032 0.1865072 0.1424850 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= 13861 NPrTT= 71389 LenC2= 12020 LenP2D= 38161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.15D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1049.06465107232 -1049.17517176354 -0.110520691227 -1049.23568166951 -0.060509905966 -1048.61416705920 0.621514610308 -1049.36660684548 -0.752439786283 -1049.41362001272 -0.047013167234 -1049.41791149305 -0.004291480330 -1049.41811766743 -0.000206174386 -1049.41820251539 -0.000084847951 -1049.41821641948 -0.000013904096 -1049.41831900967 -0.000102590184 -1049.41831850244 0.000000507224 -1049.41831938634 -0.000000883898 -1049.41831944447 -0.000000058135 -1049.41831951312 -0.000000068650 -1049.41831951410 -0.000000000978 -1049.41831951422 -0.000000000121 -1049.41831951424 -0.000000000019 -1049.41831951 18 1.044461801072e+03 -6.055772887434e+03 2.160915411406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712437. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 8.78D+02 1.53D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.33D+02 2.17D+00. 117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 8.29D-01 9.29D-02. 117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 6.70D-04 4.00D-03. 86 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 6.77D-08 1.54D-05. 15 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.90D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.16D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.817 -10.316 206.956 0.043 13.205 128.913 601.389 -32.978 393.888 -10.629 48.015 239.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3840.400S 2017-12-19T21:10:24.000+01:00 -18.79641 -18.78906 -18.78284 -18.77588 -18.75236 -14.00194 -10.02647 -9.96658 -9.96485 -9.96255 -9.94403 -9.94154 -9.94144 -9.93515 -9.92552 -9.92331 -9.90758 -9.89482 -9.89176 -9.89135 -9.88810 -9.88761 -1.00158 -0.97273 -0.95340 -0.94270 -0.92044 -0.83296 -0.78648 -0.75108 -0.70211 -0.69599 -0.66200 -0.65434 -0.64476 -0.62315 -0.61343 -0.58448 -0.55132 -0.54640 -0.53211 -0.51303 -0.47684 -0.46822 -0.46636 -0.45905 -0.45439 -0.43364 -0.42303 -0.41859 -0.40937 -0.40402 -0.39646 -0.39254 -0.38740 -0.38152 -0.37920 -0.37599 -0.37196 -0.36905 -0.35934 -0.35564 -0.33547 -0.32881 -0.32503 -0.31140 -0.30558 -0.30014 -0.28947 -0.28080 -0.26599 -0.26078 -0.25240 -0.23699 -0.22466 -0.21782 -0.20899 -0.20647 -0.19730 -0.15884 -0.07820 -0.03961 -0.01944 -0.00364 0.00480 0.02204 0.04934 0.05200 0.06058 0.06304 0.08842 0.09553 0.10998 0.11231 0.11718 0.11834 0.12449 0.12974 0.14301 0.15145 0.15712 0.15734 0.16224 0.16779 0.16844 0.17383 0.17512 0.18045 0.18598 0.19266 0.19453 0.20631 0.20862 0.22105 0.22415 0.22840 0.23173 0.24775 0.24988 0.25435 0.27043 0.27350 0.27709 0.27981 0.28742 0.29325 0.30203 0.30589 0.31273 0.31360 0.31962 0.32283 0.32989 0.33776 0.34420 0.35314 0.35755 0.36363 0.36741 0.37645 0.39107 0.39786 0.40282 0.40538 0.41056 0.42171 0.42515 0.43432 0.43990 0.44430 0.44681 0.45410 0.45990 0.46923 0.47988 0.48975 0.49206 0.49701 0.51124 0.51600 0.53155 0.53713 0.54997 0.56213 0.58051 0.59180 0.60359 0.62067 0.62191 0.63692 0.64204 0.65135 0.66329 0.67020 0.68295 0.69800 0.74229 0.74628 0.75193 0.77274 0.79174 0.80577 0.81633 0.81969 0.83190 0.84603 0.85697 0.86681 0.87653 0.89314 0.89906 0.91258 0.91541 0.92264 0.94221 0.95853 0.96033 0.96776 0.98257 0.99034 1.00012 1.02673 1.03396 1.05312 1.06649 1.07367 1.09816 1.10873 1.11062 1.12274 1.13056 1.13925 1.14686 1.15867 1.16987 1.17681 1.17966 1.19077 1.21322 1.22563 1.23348 1.24770 1.25532 1.36862 1.41760 1.43304 1.49766 1.61255 1.71175 1.74053 1.75700 1.79212 22.25997 22.43867 22.50568 22.51666 22.53111 22.53373 22.57328 22.59400 22.60541 22.62287 22.68107 22.69779 22.72989 22.73702 22.80373 22.81008 31.49944 41.47060 41.54402 41.55941 41.56355 41.58387 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 38 39 O O O O O N C 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 H -0.271088 -0.307365 -0.298364 -0.441497 -0.223798 -0.696802 0.122636 0.396574 0.085301 0.176246 0.038387 0.277865 -0.538371 -0.371135 -0.332885 -0.418028 -0.436569 0.495025 0.050085 -0.522575 -0.526010 -0.526798 0.295168 0.231606 0.208434 0.212752 0.211541 0.206223 0.260893 0.233246 0.236371 0.227219 0.256857 0.223519 0.230155 0.250749 0.303124 0.303543 0.377764 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 22 O O O O O N C C C C C C C C C C C C C C C C -0.271088 -0.307365 -0.298364 -0.063733 -0.223798 -0.090135 0.122636 0.396574 0.085301 0.176246 0.038387 0.277865 -0.243203 -0.139528 -0.124451 -0.205275 -0.225028 0.495025 0.050085 0.177787 0.194437 0.177625 0.00000 -2.83058724e-02 -8.52323456e-01 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