Gaussian 09 GINC-KIMIK2064 CBGUSER 000189462 EM64L-G09RevD.01 24-Oct-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 298.2301999999998 0 1 AuxInfo=1/0/N:24,23,19,18,22,21,15,14,20,17,11,16,13,9,8,10,7,12,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;;s7s10;s3s10;s10;s8;s9;s13;s12;s14;s15s18;s16s17;s13;s16;s21;s22s23;s4;s5;s11;s14;s15;s17;s1;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32087.inp" -scrdir="/scratch/" chk=000189462.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189462 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 14 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 4 31 5 32 6 12 5 6 25 8 26 7 9 11 9 14 15 11 12 13 27 17 16 21 18 28 19 29 20 22 20 30 19 33 34 35 23 36 24 37 24 38 39 1.4317 0.9891 1.436 0.9886 1.3367 1.3803 1.5518 1.5177 1.1184 1.509 1.1177 1.4357 1.4728 1.3867 1.4128 1.3979 1.4037 1.4181 1.4201 1.4542 1.0935 1.4488 1.4161 1.4205 1.398 1.0941 1.3978 1.089 1.4487 1.4204 1.3561 1.0917 1.3973 1.089 1.0892 1.0912 1.3813 1.0903 1.381 1.0897 1.4143 1.0895 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 4 5 6 1 1 1 5 5 6 2 2 2 4 4 8 3 3 4 6 6 9 5 5 9 7 7 8 11 11 12 7 7 10 3 3 10 10 10 16 8 8 18 9 9 19 13 13 20 12 12 20 14 14 19 15 15 18 16 16 17 13 13 23 16 16 24 21 21 24 22 22 23 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 31 32 12 5 6 25 6 25 25 4 8 26 8 26 26 4 7 7 9 11 11 9 14 14 8 15 15 12 13 13 10 27 27 10 17 17 16 21 21 18 28 28 19 29 29 20 22 22 20 30 30 19 33 33 18 34 34 17 35 35 23 36 36 24 37 37 24 38 38 23 39 39 111.0059 108.9633 118.7901 103.3582 113.6648 107.3561 110.8723 111.1639 110.2199 108.6246 106.9681 108.1116 111.4933 110.1998 111.2956 117.3024 123.306 119.3849 119.3487 117.4573 123.1933 119.6845 119.9277 120.3811 119.6339 121.469 118.8919 117.7762 123.1402 119.0836 120.7615 120.3056 118.9325 121.8952 117.5871 120.5175 119.0889 122.0159 118.8951 120.1068 119.1723 120.7148 120.4789 120.1135 119.4049 120.0188 119.5633 120.4179 119.9786 117.565 122.4564 119.8862 119.9032 120.2102 120.2541 119.7515 119.9939 121.3116 117.7127 120.9757 120.6827 119.2416 120.0757 120.4831 119.0968 120.4201 120.3117 120.4604 119.228 120.064 120.6188 119.3172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 31 31 31 32 32 32 12 12 6 6 1 1 1 6 6 6 25 25 25 1 1 5 5 25 25 2 2 4 4 26 26 3 3 4 4 6 6 11 11 6 6 9 9 5 5 14 14 5 5 9 9 7 7 8 8 12 12 13 13 11 11 13 13 11 11 12 12 3 3 10 10 10 10 21 21 10 10 16 16 8 8 28 28 9 9 29 29 13 13 22 22 13 13 20 20 12 12 30 30 14 14 33 33 13 13 36 36 16 16 37 37 21 21 38 38 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 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 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 5 5 5 6 6 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 5 6 25 4 8 26 4 7 10 17 2 8 26 2 8 26 2 8 26 3 7 3 7 3 7 9 14 9 14 9 14 9 11 9 11 8 15 8 15 10 27 10 27 7 15 7 15 18 28 18 28 19 29 19 29 7 27 7 27 3 17 3 17 16 21 16 21 20 30 20 30 20 22 20 22 23 36 23 36 19 33 19 33 18 34 18 34 17 35 17 35 24 37 24 37 16 35 16 35 15 34 15 34 24 38 24 38 23 39 23 39 22 39 22 39 -154.0601 -33.8031 88.3594 54.6136 175.0823 -64.9639 179.913 0.8633 0.1409 179.9957 -70.3357 172.0387 47.9288 167.519 49.8935 -74.2164 44.5439 -73.0817 162.8084 31.4544 -149.457 147.3714 -33.54 -89.1095 89.979 -154.2902 26.6525 -35.6697 145.273 87.8201 -91.2372 178.8487 -1.4255 -0.1822 179.5436 17.8965 -161.2652 -161.8128 19.0256 0.9759 -178.7885 -179.3096 0.9259 1.4995 -179.3172 -179.4476 -0.2643 179.1023 -1.7894 0.0516 179.1599 179.5359 0.1295 0.3682 -179.0382 -0.0673 179.7004 179.9042 -0.3281 -0.5331 179.6163 179.4942 -0.3564 -179.6433 0.3608 0.3278 -179.6681 -179.6965 0.3189 0.1604 -179.8242 -0.1086 179.9248 179.8874 -0.0792 -179.9456 0.1336 0.0584 -179.8624 0.0613 179.816 -179.0331 0.7216 -0.2605 179.994 179.15 -0.5955 -0.0917 179.9477 179.8746 -0.086 0.0417 -179.9748 -179.9248 0.0587 0.0677 -179.9729 -179.9485 0.0108 0.0422 179.7871 -179.7117 0.0332 0.0011 -179.9752 179.9212 -0.0551 0.0183 179.9954 -179.9649 0.0121 -0.0401 179.9825 179.9365 -0.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 15225 NPrTT= 79155 LenC2= 13028 LenP2D= 41735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.95D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00956 0.01177 0.01230 0.01314 0.01475 0.01565 0.01590 0.01600 0.01694 0.01709 0.01729 0.01752 0.01787 0.01840 0.01975 0.01982 0.02007 0.02021 0.02071 0.02078 0.02084 0.02096 0.02111 0.02111 0.02118 0.02121 0.02125 0.02147 0.02181 0.02215 0.02256 0.04137 0.05108 0.05610 0.06158 0.07123 0.07618 0.11786 0.14910 0.15379 0.15990 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16024 0.16678 0.17787 0.20744 0.21986 0.21999 0.22004 0.22379 0.22668 0.22754 0.23740 0.24103 0.24567 0.24791 0.24821 0.24996 0.25070 0.25405 0.25936 0.29968 0.31251 0.31719 0.31849 0.34350 0.34390 0.34452 0.34617 0.34684 0.34807 0.34851 0.34877 0.34906 0.34913 0.34924 0.34972 0.35438 0.36157 0.37349 0.38367 0.39426 0.39621 0.39880 0.40169 0.40788 0.41635 0.41896 0.42191 0.42991 0.43543 0.44370 0.45595 0.45789 0.46029 0.46699 0.47213 0.48225 0.48709 0.49742 0.49954 0.52428 0.56873 RFO step: Lambda=-3.00902454D-07. 1 2 0.00074316 0.00000057 0.00000156 0.00000148 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 R41 R42 R43 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 A65 A66 A67 A68 A69 A70 A71 A72 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.74973 1.89751 2.75854 1.87615 2.53832 2.61603 2.90862 2.87350 2.10167 2.87791 2.10810 2.71241 2.80597 2.65704 2.70447 2.66324 2.68221 2.69647 2.72809 2.76569 2.06692 2.72064 2.72810 2.70008 2.67117 2.06620 2.66471 2.07090 2.73211 2.70090 2.61273 2.06710 2.67331 2.07015 2.07011 2.07154 2.64847 2.06836 2.64424 2.07174 2.69221 2.06980 2.06945 1.83803 1.86137 2.07292 1.91255 1.94144 1.90452 1.89371 1.89305 1.91794 1.93501 1.92029 1.91180 1.91000 1.86831 1.91779 2.02511 2.17085 2.08699 2.06270 2.03502 2.18513 2.07376 2.11116 2.09813 2.07425 2.13596 2.07297 2.04898 2.15678 2.07727 2.11503 2.07887 2.08890 2.12268 2.05796 2.10254 2.07575 2.14545 2.06199 2.10025 2.06476 2.11814 2.10843 2.09285 2.08150 2.09231 2.08826 2.10262 2.10159 2.05106 2.13053 2.09277 2.09408 2.09630 2.09374 2.09215 2.09718 2.11687 2.06595 2.10036 2.11665 2.09670 2.06983 2.11100 2.07207 2.10011 2.10084 2.09163 2.09071 2.08763 2.10148 2.09407 -2.32823 -0.23433 1.88454 0.84716 2.96240 -1.21085 3.12603 -0.03893 0.00725 -3.13778 -1.03410 3.12779 1.05021 3.12624 1.00494 -1.07264 1.04341 -1.07788 3.12772 0.30594 -2.81347 2.41098 -0.70843 -1.80506 1.35871 -2.83790 0.32134 -0.70775 2.45148 1.33895 -1.78500 -3.08011 0.03505 0.03734 -3.13069 0.33198 -2.80821 -2.78069 0.36231 0.00067 -3.11108 3.11375 0.00199 0.02819 -3.11476 -3.13091 0.00933 3.11032 -0.04016 -0.01339 3.11932 -3.14106 0.03108 0.00194 -3.10911 -0.02852 3.08306 3.13259 -0.03901 0.02537 -3.11270 -3.13482 0.01030 3.11486 -0.02910 -0.00691 3.13231 3.13785 -0.00023 -0.00714 3.13796 0.00046 3.14155 -3.13887 0.00222 3.14144 -0.00246 -0.00251 3.13677 0.00610 3.13927 -3.12633 0.00684 -0.00918 -3.13509 3.10206 -0.02385 0.00287 -3.14103 -3.13822 0.00106 -0.00050 3.14140 3.14059 -0.00070 0.00044 -3.13879 3.13837 -0.00087 0.00518 3.13104 -3.12799 -0.00212 0.00105 -3.14158 -3.13827 0.00229 -0.00101 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0.00064 0.00103 0.00092 -0.00258 -0.00109 -0.00174 -0.00025 -0.00265 -0.00116 0.00036 -0.00008 -0.00006 -0.00050 0.00018 -0.00026 0.00145 0.00118 -0.00017 -0.00044 0.00042 0.00015 0.00071 0.00045 -0.00048 0.00017 -0.00077 -0.00013 -0.00019 0.00006 0.00025 0.00050 0.00002 -0.00001 -0.00043 -0.00046 -0.00003 0.00033 -0.00029 0.00006 -0.00013 -0.00078 0.00030 -0.00035 0.00015 0.00027 -0.00026 -0.00014 -0.00032 -0.00024 0.00011 0.00019 0.00016 0.00025 0.00004 0.00014 0.00001 0.00008 -0.00007 0.00000 -0.00004 -0.00010 0.00004 -0.00002 0.00014 0.00042 0.00017 0.00045 0.00001 0.00010 -0.00035 -0.00026 -0.00010 0.00001 -0.00018 -0.00006 -0.00002 -0.00005 0.00006 0.00002 0.00008 -0.00004 -0.00002 -0.00014 0.00007 -0.00002 -0.00021 -0.00030 -0.00007 -0.00006 -0.00001 0.00000 -0.00001 -0.00007 0.00003 -0.00003 0.00005 0.00011 0.00004 0.00010 -0.00016 -0.00037 0.00001 -0.00004 0.00005 0.00015 0.00040 -0.00042 0.00013 -0.00022 -0.00004 0.00019 0.00016 -0.00007 -0.00007 0.00010 0.00004 0.00011 -0.00012 -0.00013 0.00003 0.00008 -0.00009 0.00008 0.00003 0.00001 0.00003 0.00002 0.00009 0.00011 0.00002 0.00001 0.00008 0.00002 0.00002 0.00001 -0.00005 0.00003 -0.00001 0.00002 0.00016 0.00002 0.00003 0.00071 -0.00061 -0.00013 0.00025 0.00042 0.00007 0.00037 -0.00104 -0.00011 -0.00030 -0.00014 0.00015 -0.00014 0.00025 0.00019 0.00019 -0.00005 -0.00017 -0.00004 0.00011 -0.00008 0.00014 -0.00013 -0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00000 -0.00011 0.00009 0.00000 0.00012 -0.00020 0.00007 -0.00002 -0.00009 0.00011 0.00001 0.00010 -0.00011 0.00002 -0.00007 0.00005 0.00011 0.00000 -0.00011 -0.00004 -0.00027 0.00031 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00013 -0.00013 0.00026 -0.00010 -0.00008 0.00019 -0.00006 -0.00002 0.00008 0.00003 0.00014 -0.00018 0.00002 0.00013 -0.00015 -0.00245 -0.00156 -0.00138 0.00104 0.00058 0.00082 0.00041 -0.00081 0.00041 0.00028 0.00025 0.00071 0.00041 -0.00065 -0.00019 -0.00049 -0.00014 0.00032 0.00003 -0.00181 -0.00065 -0.00100 0.00015 -0.00210 -0.00095 0.00104 0.00080 0.00049 0.00024 0.00082 0.00057 0.00102 0.00075 -0.00023 -0.00050 0.00034 0.00004 0.00063 0.00033 -0.00029 0.00025 -0.00058 -0.00004 -0.00035 -0.00006 -0.00010 0.00019 0.00006 -0.00008 -0.00019 -0.00034 0.00017 0.00046 -0.00013 0.00016 -0.00005 -0.00059 0.00030 -0.00023 0.00001 0.00014 -0.00033 -0.00020 -0.00025 -0.00019 0.00011 0.00017 0.00027 0.00030 0.00014 0.00018 0.00004 0.00009 -0.00001 0.00003 -0.00005 -0.00010 0.00001 -0.00005 0.00013 0.00036 0.00028 0.00050 0.00007 0.00018 -0.00022 -0.00011 -0.00011 0.00003 -0.00015 -0.00002 -0.00003 -0.00005 0.00002 0.00000 0.00002 -0.00012 -0.00002 -0.00016 -0.00007 -0.00019 -0.00029 -0.00041 -0.00005 -0.00005 0.00000 0.00000 -0.00002 -0.00007 0.00001 -0.00004 0.00006 0.00011 0.00006 0.00011 2.74957 1.89714 2.75855 1.87611 2.53838 2.61618 2.90902 2.87309 2.10180 2.87769 2.10806 2.71260 2.80613 2.65697 2.70440 2.66335 2.68225 2.69657 2.72796 2.76556 2.06695 2.72072 2.72801 2.70016 2.67121 2.06620 2.66474 2.07092 2.73221 2.70101 2.61276 2.06711 2.67339 2.07018 2.07013 2.07155 2.64842 2.06839 2.64424 2.07176 2.69238 2.06982 2.06947 1.83874 1.86076 2.07279 1.91279 1.94186 1.90460 1.89408 1.89201 1.91782 1.93470 1.92015 1.91195 1.90986 1.86856 1.91797 2.02530 2.17080 2.08683 2.06266 2.03513 2.18505 2.07390 2.11103 2.09812 2.07429 2.13591 2.07299 2.04901 2.15674 2.07727 2.11493 2.07896 2.08891 2.12280 2.05777 2.10262 2.07573 2.14535 2.06210 2.10025 2.06486 2.11803 2.10845 2.09278 2.08155 2.09242 2.08825 2.10251 2.10155 2.05079 2.13084 2.09275 2.09405 2.09636 2.09372 2.09212 2.09723 2.11674 2.06582 2.10063 2.11655 2.09662 2.07001 2.11094 2.07205 2.10020 2.10088 2.09178 2.09053 2.08765 2.10161 2.09392 -2.33068 -0.23588 1.88316 0.84821 2.96298 -1.21003 3.12644 -0.03974 0.00766 -3.13750 -1.03385 3.12850 1.05062 3.12559 1.00475 -1.07312 1.04327 -1.07756 3.12775 0.30413 -2.81412 2.40998 -0.70828 -1.80716 1.35776 -2.83686 0.32213 -0.70727 2.45172 1.33977 -1.78442 -3.07909 0.03580 0.03710 -3.13120 0.33232 -2.80817 -2.78005 0.36264 0.00038 -3.11083 3.11317 0.00195 0.02784 -3.11481 -3.13101 0.00952 3.11038 -0.04024 -0.01358 3.11898 -3.14089 0.03154 0.00181 -3.10895 -0.02857 3.08247 3.13290 -0.03924 0.02538 -3.11256 -3.13515 0.01010 3.11461 -0.02930 -0.00680 3.13247 3.13812 0.00007 -0.00700 3.13814 0.00050 -3.14155 -3.13889 0.00225 3.14140 -0.00257 -0.00250 3.13672 0.00623 3.13963 -3.12605 0.00734 -0.00911 -3.13491 3.10184 -0.02396 0.00276 -3.14101 -3.13837 0.00104 -0.00053 3.14135 3.14061 -0.00070 0.00046 -3.13891 3.13834 -0.00103 0.00510 3.13086 -3.12828 -0.00253 0.00099 3.14155 -3.13827 0.00229 -0.00102 -3.14147 3.14028 -0.00017 0.00081 3.14126 -3.13975 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000023 0.005936 0.000743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.190767e-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 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 4 31 5 32 6 12 5 6 25 8 26 7 9 11 9 14 15 11 12 13 27 17 16 21 18 28 19 29 20 22 20 30 19 33 34 35 23 36 24 37 24 38 39 1.4551 1.0041 1.4598 0.9928 1.3432 1.3843 1.5392 1.5206 1.1122 1.5229 1.1156 1.4353 1.4849 1.406 1.4311 1.4093 1.4194 1.4269 1.4436 1.4635 1.0938 1.4397 1.4436 1.4288 1.4135 1.0934 1.4101 1.0959 1.4458 1.4293 1.3826 1.0939 1.4147 1.0955 1.0955 1.0962 1.4015 1.0945 1.3993 1.0963 1.4247 1.0953 1.0951 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A65 A66 A67 A68 A69 A70 A71 A72 4 5 6 1 1 1 5 5 6 2 2 2 4 4 8 3 3 4 6 6 9 5 5 9 7 7 8 11 11 12 7 7 10 3 3 10 10 10 16 8 8 18 9 9 19 13 13 20 12 12 20 14 14 19 15 15 18 16 16 17 13 13 23 16 16 24 21 21 24 22 22 23 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 31 32 12 5 6 25 6 25 25 4 8 26 8 26 26 4 7 7 9 11 11 9 14 14 8 15 15 12 13 13 10 27 27 10 17 17 16 21 21 18 28 28 19 29 29 20 22 22 20 30 30 19 33 33 18 34 34 17 35 35 23 36 36 24 37 37 24 38 38 23 39 39 105.3113 106.6486 118.7697 109.5808 111.2366 109.121 108.5015 108.4637 109.8897 110.8678 110.0245 109.5379 109.4348 107.0461 109.881 116.0305 124.3803 119.5759 118.184 116.5983 125.1984 118.8177 120.9608 120.2137 118.8458 122.3817 118.7725 117.3977 123.5742 119.0189 121.1824 119.1102 119.6854 121.6203 117.9126 120.4668 118.9316 122.9251 118.1431 120.3352 118.3022 121.3606 120.8042 119.9116 119.2613 119.8806 119.6483 120.4711 120.4121 117.5169 122.0706 119.9067 119.9821 120.1094 119.9626 119.8715 120.1598 121.2876 118.3703 120.342 121.2753 120.1323 118.5923 120.9512 118.7211 120.3277 120.3695 119.8418 119.7887 119.6124 120.4059 119.9816 -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 = -0.0001|-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 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 31 31 31 32 32 32 12 12 6 6 1 1 1 6 6 6 25 25 25 1 1 5 5 25 25 2 2 4 4 26 26 3 3 4 4 6 6 11 11 6 6 9 9 5 5 14 14 5 5 9 9 7 7 8 8 12 12 13 13 11 11 13 13 11 11 12 12 3 3 10 10 10 10 21 21 10 10 16 16 8 8 28 28 9 9 29 29 13 13 22 22 13 13 20 20 12 12 30 30 14 14 33 33 13 13 36 36 16 16 37 37 21 21 38 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 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 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 4 4 4 5 5 5 6 6 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 5 6 25 4 8 26 4 7 10 17 2 8 26 2 8 26 2 8 26 3 7 3 7 3 7 9 14 9 14 9 14 9 11 9 11 8 15 8 15 10 27 10 27 7 15 7 15 18 28 18 28 19 29 19 29 7 27 7 27 3 17 3 17 16 21 16 21 20 30 20 30 20 22 20 22 23 36 23 36 19 33 19 33 18 34 18 34 17 35 17 35 24 37 24 37 16 35 16 35 15 34 15 34 24 38 24 38 23 39 23 39 22 39 22 -133.3978 -13.4258 107.976 48.5389 169.7332 -69.3766 179.1085 -2.2306 0.4156 -179.7814 -59.2496 179.2093 60.1726 179.1203 57.5791 -61.4576 59.7829 -61.7582 179.205 17.5293 -161.2 138.139 -40.5903 -103.4225 77.8482 -162.5998 18.4112 -40.5514 140.4596 76.7163 -102.2728 -176.4773 2.008 2.1392 -179.3755 19.0209 -160.8987 -159.3216 20.7588 0.0384 -178.2518 178.4046 0.1143 1.6151 -178.4624 -179.3881 0.5345 178.2081 -2.3011 -0.7669 178.7239 -179.9694 1.7809 0.111 -178.1388 -1.634 176.6466 179.4844 -2.235 1.4536 -178.3444 -179.612 0.59 178.4685 -1.6676 -0.396 179.4679 179.7858 -0.0134 -0.4089 179.7919 0.0262 -180.0023 -179.8442 0.1272 179.9914 -0.1412 -0.1437 179.7237 0.3493 179.867 -179.1257 0.392 -0.5259 -179.6276 177.7351 -1.3666 0.1644 -179.9679 -179.8068 0.0609 -0.0288 179.9888 179.9425 -0.0399 0.0254 -179.8397 179.8152 -0.0499 0.2965 179.3956 -179.2206 -0.1215 0.0599 180.0007 -179.8095 0.1313 -0.0577 -179.9892 179.9244 -0.0071 0.0431 179.9748 -179.8978 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 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6.114668 3.925143 6.792110 6.942556 5.301133 7.005400 7.526000 8.239289 8.472140 2.648699 3.197480 5.652861 5.822589 6.456384 3.553463 0.000000 2.405935 0.992814 4.733761 2.533200 1.986706 3.952799 4.739107 3.280838 4.469682 6.679186 6.078263 6.054702 8.127508 3.769065 5.700495 8.864415 7.047625 5.174239 5.993964 8.359552 9.021999 10.280220 10.391872 10.969334 2.844683 2.405920 6.831860 3.349640 6.627709 6.873293 3.385971 0.000000 7.061041 4.814748 7.545203 5.822434 4.728871 6.206814 5.423336 3.439761 3.938980 7.743967 6.359956 8.229139 8.859463 2.178478 3.438948 10.195317 9.661261 1.095478 2.180862 10.524708 8.869826 11.331247 10.145325 11.316648 5.694452 5.261846 6.183206 2.530041 4.337564 10.128581 7.752351 5.804683 0.000000 7.559084 6.122884 7.138899 6.137830 5.448640 5.919427 4.716610 3.926111 3.449762 6.569622 5.155369 7.425802 7.397340 3.441980 2.174193 8.818707 8.842669 2.181383 1.095454 9.436682 7.094876 9.769257 8.243673 9.526267 6.029040 5.904079 4.626973 4.358787 2.491471 9.532212 7.985178 7.068365 2.514575 0.000000 6.920271 9.319219 4.573090 7.001389 8.082930 5.766013 6.185639 8.506811 7.665587 3.968163 5.392454 3.448040 3.482221 9.897527 8.452500 2.190458 2.155118 10.506233 9.852219 1.096214 4.652644 2.704678 4.898697 4.100167 7.512895 7.820110 6.050148 10.588112 8.103294 2.517236 5.976519 9.170176 11.601222 10.531587 0.000000 7.513306 8.299919 5.186601 6.535425 6.867434 5.101839 4.074487 6.219031 4.846721 2.788053 2.718963 4.218016 2.193094 7.182774 4.652581 3.463804 4.981743 7.043417 5.881492 4.687048 1.094530 3.918866 2.151857 3.434563 6.897666 6.774085 2.044405 8.208907 3.803001 6.056450 7.132425 8.764315 8.000594 6.108793 5.624918 0.000000 8.840412 10.894211 6.257668 8.620803 9.526512 7.192856 7.148921 9.618830 8.524597 4.681582 5.981589 4.906431 3.470024 10.922459 8.966412 2.179592 4.083055 11.257287 10.353928 2.704263 3.920937 1.096316 3.439817 2.170045 9.102715 9.247373 6.234711 11.760451 8.357411 4.801947 7.982726 10.919009 12.324273 10.825099 2.449112 5.015180 0.000000 9.684211 10.712315 7.164414 8.844901 9.265049 7.355112 6.479117 8.681503 7.316736 4.704452 5.083598 5.949889 3.455620 9.635850 7.056871 3.933635 6.214026 9.428763 8.204414 5.379396 2.166012 3.431181 1.095290 2.186264 9.220191 9.090038 4.512466 10.663457 6.131211 7.292776 9.163966 11.121036 10.338100 8.276804 5.975898 2.470374 4.343577 0.000000 10.251419 11.839480 7.600764 9.718913 10.396230 8.203180 7.715479 10.134026 8.857621 5.421727 6.344935 6.227525 3.958635 11.275972 8.914785 3.455208 5.895254 11.307893 10.195789 4.663699 3.441059 2.169870 2.188193 1.095105 10.153457 10.142365 6.155899 12.233999 8.094860 6.828332 9.530027 12.059295 12.298489 10.428152 4.796865 4.330967 2.507111 2.516051 0.000000 0.4868832 0.1437190 0.1121414 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= 263 264 264 264 264 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 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= 15225 NPrTT= 79155 LenC2= 12984 LenP2D= 41557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.01D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 261 262 262 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1012.82861821020 -1012.90287554294 -0.074257332739 -1013.08081733410 -0.177941791163 -1013.11405624703 -0.033238912926 -1013.12953838806 -0.015482141028 -1013.13276498808 -0.003226600027 -1013.13281548533 -0.000050497248 -1013.13284963749 -0.000034152158 -1013.13290059354 -0.000050956055 -1013.13292131343 -0.000020719884 -1013.13291563908 0.000005674347 -1013.13292222149 -0.000006582407 -1013.13292241623 -0.000000194740 -1013.13292241714 -0.000000000908 -1013.13292241731 -0.000000000179 -1013.13292241743 -0.000000000114 -1013.13292242 16 1.008954850326e+03 -6.103121629039e+03 2.209029098220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. 1.23594157e+00 7.99010446e-01 3.90945144e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 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 0.000143828 -0.021909633 0.008518360 -0.021322417 -0.008410755 -0.003235160 0.000774203 -0.008640842 0.001388257 -0.002509470 0.009585545 0.004946629 0.005902897 0.001433205 -0.008843128 -0.002280798 0.003271849 0.000104173 -0.009521169 -0.003756842 -0.000343541 0.000996157 -0.005014351 0.002646370 0.003830635 -0.004222379 -0.000139528 0.002592915 0.007770581 0.000207615 0.010950577 0.005275391 0.000182253 0.001840718 -0.016234220 -0.001160900 -0.011064884 0.005639120 -0.000241577 -0.010131917 -0.004561489 0.001975852 0.003341292 0.006293572 -0.000461791 0.008327554 -0.013044087 -0.000344832 -0.023763165 -0.005737800 -0.001710051 -0.009821738 0.003625055 0.000425364 0.004244086 0.011269516 -0.002339992 0.020654592 0.010661571 0.001875277 -0.011131378 -0.001964492 -0.000880128 0.001593463 -0.009817894 -0.000612579 0.007177922 0.010395373 0.001185863 0.008300905 0.009560857 0.001175725 -0.001928857 0.008782952 0.003103078 0.008789685 -0.000085424 -0.004142403 -0.002045492 -0.000923327 0.000699906 0.001477527 -0.000777537 -0.000356263 0.002876263 0.002280184 -0.001957802 -0.001067833 -0.001191948 -0.000097097 0.004967157 0.002320642 -0.001940921 0.001680205 -0.001822168 0.001100706 -0.003745893 0.002413173 -0.000324492 0.000094275 0.004299364 -0.001279650 0.002650294 -0.002297393 -0.000025988 -0.000068796 0.003332333 0.000278188 0.003173151 -0.002994985 -0.000004704 -0.000042099 0.004057405 0.000296057 0.004065605 0.001139877 0.000332852 0.023763165 0.006518882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.14433071856 -1013.14435154729 -0.000020828724 -1013.14435103803 0.000000509253 -1013.14435189776 -0.000000859726 -1013.14435192383 -0.000000026074 -1013.14435195157 -0.000000027737 -1013.14435195201 -0.000000000440 -1013.14435195217 -0.000000000156 -1013.14435195215 0.000000000020 -1013.14435195 9 1.008124620034e+03 -6.074786445842e+03 2.195169252338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.757359 -18.753096 -14.018268 -9.959367 -9.958474 -9.958287 -9.956922 -9.940479 -9.939903 -9.936450 -9.933946 -9.932607 -9.929687 -9.923294 -9.922530 -9.922078 -9.921730 -9.921040 -9.920346 -9.918393 -9.915828 -9.913557 -9.912477 -9.905884 -0.942005 -0.920310 -0.883519 -0.808484 -0.798751 -0.758998 -0.755007 -0.732046 -0.708230 -0.690212 -0.683101 -0.666074 -0.656861 -0.606356 -0.596839 -0.575734 -0.565359 -0.551418 -0.545702 -0.522459 -0.504288 -0.491472 -0.476321 -0.470444 -0.458642 -0.453814 -0.434456 -0.423543 -0.418112 -0.407988 -0.401014 -0.397250 -0.393462 -0.391822 -0.384610 -0.379941 -0.375709 -0.371102 -0.367018 -0.350181 -0.344944 -0.331280 -0.325075 -0.317676 -0.309861 -0.307225 -0.299287 -0.291054 -0.286179 -0.276488 -0.270051 -0.236466 -0.233068 -0.231692 -0.226826 -0.224004 -0.213265 -0.200532 -0.099741 -0.085455 -0.061654 -0.043777 -0.035080 -0.018848 0.020415 0.049547 0.060860 0.068940 0.086025 0.093306 0.098660 0.106273 0.111018 0.118696 0.121113 0.124171 0.128175 0.129962 0.133722 0.137083 0.145138 0.158313 0.162998 0.166410 0.168385 0.181072 0.189625 0.193947 0.199092 0.201988 0.206103 0.209428 0.219428 0.223334 0.229961 0.237004 0.241538 0.247835 0.252728 0.255572 0.260356 0.264631 0.272818 0.279017 0.286714 0.291248 0.301606 0.304644 0.307934 0.313232 0.319574 0.321636 0.324849 0.328949 0.334639 0.341797 0.344335 0.349168 0.350776 0.353913 0.358243 0.359930 0.362807 0.365663 0.372905 0.377259 0.380229 0.384493 0.387761 0.393834 0.397241 0.406332 0.409162 0.412052 0.415549 0.424382 0.428897 0.435571 0.436537 0.452038 0.455490 0.458720 0.468765 0.474887 0.485653 0.501490 0.509555 0.512849 0.520464 0.539995 0.545260 0.555871 0.560778 0.570779 0.576946 0.581689 0.588215 0.598611 0.610849 0.615883 0.621461 0.630368 0.636510 0.647754 0.659732 0.674593 0.680426 0.684704 0.703739 0.713582 0.720497 0.747180 0.769288 0.781803 0.794598 0.816118 0.822565 0.841137 0.847822 0.861695 0.869406 0.895990 0.914288 0.930617 0.936050 0.943609 0.958330 0.964425 0.971351 0.983939 0.986839 0.996168 1.000700 1.023489 1.043125 1.052559 1.055988 1.071808 1.089943 1.110992 1.129065 1.136050 1.154670 1.166908 1.183162 1.204397 1.209110 1.217290 1.220829 1.265176 1.276672 1.298478 1.311700 1.333907 1.357599 1.402022 1.437056 1.471526 1.481948 1.511262 1.744480 1.793210 22.254991 22.399275 22.461429 22.488668 22.554210 22.560466 22.577796 22.593214 22.605980 22.629993 22.636391 22.657859 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85950 0.93964 0.91946 1.10670 1.01975 1.32241 0.34878 0.31247 0.51521 1.13233 0.85947 0.94370 0.91713 1.06873 1.02600 1.34900 0.37754 0.26141 0.52994 1.15967 0.83036 0.87294 0.78002 0.93527 1.15000 0.86146 -0.08311 0.28063 0.30311 1.17437 0.81394 0.73690 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C 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 -0.476226 -0.465272 -0.090344 -0.208103 -0.217155 -0.160838 0.273862 0.245754 0.208664 0.284633 -0.414495 -0.103275 0.231814 -0.391187 -0.395492 0.422302 -0.369967 -0.227188 -0.258171 -0.457761 -0.380688 -0.437113 -0.263511 -0.242552 0.258004 0.229159 0.237422 0.290511 0.228270 0.263388 0.372648 0.373082 0.231623 0.229421 0.244259 0.224228 0.244717 0.232062 0.233513 0.00000 1.51932308e+00 1.17969621e+00 9.67832162e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8617 2.9985 0.2460 4.8953 -127.9621 -127.8404 -144.4615 -7.9921 1.0771 -2.7019 5.4592 5.5809 -11.0401 -7.9921 1.0771 -2.7019 147.1503 50.4702 3.9173 31.3140 38.6809 15.5308 -6.0606 -6.0078 1.3336 10.3260 -8529.4272 -2613.3133 -243.9748 -233.7913 -112.3954 -148.8769 -22.7754 -205.1975 32.5410 -1767.7174 -1729.2475 -537.3350 -10.2620 -40.9499 -9.1142 0 -1013.144352 6.726E-9 4.111E-5 4.0587797,4.1492946,-8.2080743,-5.9419393,0.800809,-2.0088038 C01 [X(C21H15N1O2)] 1.5193231 1.1796962 0.0967832 @ 0.000143920 -0.000007253 0.000005844 -0.000100737 0.000011180 -0.000063069 -0.000023516 -0.000091175 0.000060651 0.000153128 -0.000023374 0.000096108 -0.000032113 0.000086649 0.000027231 -0.000102281 -0.000057981 -0.000116696 0.000060054 0.000022282 0.000007175 0.000051599 -0.000078148 0.000025945 -0.000049771 -0.000021385 -0.000009142 0.000056230 0.000000203 -0.000003459 -0.000005419 0.000031655 -0.000019249 0.000047127 0.000065144 -0.000005454 -0.000038931 -0.000012889 -0.000000356 -0.000026473 -0.000003023 0.000008402 -0.000007200 0.000026530 0.000028726 -0.000062637 -0.000013565 -0.000007919 -0.000014492 -0.000023584 -0.000001106 -0.000038417 -0.000016089 -0.000001370 0.000025839 0.000020971 -0.000004547 0.000054619 -0.000013986 -0.000003153 -0.000009369 0.000017730 0.000007025 0.000032992 0.000008196 0.000003047 -0.000058383 0.000016463 -0.000000918 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AuxInfo=1/0/N:24,23,19,18,22,21,15,14,20,17,11,16,13,9,8,10,7,12,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;;s7s10;s3s10;s10;s8;s9;s13;s12;s14;s15s18;s16s17;s13;s16;s21;s22s23;s4;s5;s11;s14;s15;s17;s1;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000189462 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,23,19,18,22,21,15,14,20,17,11,16,13,9,8,10,7,12,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;;s7s10;s3s10;s10;s8;s9;s13;s12;s14;s15s18;s16s17;s13;s16;s21;s22s23;s4;s5;s11;s14;s15;s17;s1;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3761.inp" -scrdir="/scratch/" chk=000189462-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 000189462 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 14 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000047 0.025948 0.006922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.529237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.3481800158 270 636 270 82 82 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 0 298.2301999999998 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2.566823 1.426909 0.000000 4.042462 6.039519 1.384342 3.717563 4.733505 2.347456 2.820543 5.072164 4.300105 1.443641 2.452752 0.000000 6.399717 7.901784 3.786254 5.768754 6.470323 4.249737 3.828084 6.302292 5.113096 1.463540 2.547113 2.505176 0.000000 4.907839 2.783286 5.609113 3.727053 2.552222 4.281738 3.808349 1.409328 2.462588 6.253915 5.006809 6.466182 7.542417 0.000000 5.683016 4.881530 4.979982 4.260147 3.841962 3.800908 2.544959 2.453209 1.419365 4.502493 3.084986 5.266106 5.498961 2.823686 0.000000 6.889896 8.778185 4.245607 6.526825 7.392042 5.062057 4.970172 7.443165 6.358138 2.504055 3.836853 2.862245 1.443647 8.750511 6.872574 0.000000 4.825813 7.177984 2.419736 4.846483 5.959366 3.649176 4.259853 6.453592 5.737567 2.502900 3.781248 1.439701 2.883878 7.857599 6.692286 2.465371 0.000000 6.163990 4.188734 6.476335 4.867101 3.850678 5.142708 4.327943 2.448781 2.843527 6.657540 5.283180 7.135379 7.797876 1.413523 2.445853 9.118910 8.568680 0.000000 6.488142 5.059364 6.212114 5.080849 4.353203 4.948747 3.834207 2.830675 2.460266 5.904911 4.484322 6.621303 6.887343 2.448122 1.410105 8.272286 8.056345 1.414654 0.000000 6.188486 8.431174 3.688672 6.111795 7.144511 4.795369 5.117760 7.478814 6.592716 2.872061 4.296289 2.449408 2.500804 8.858673 7.358463 1.445772 1.382599 9.430369 8.758805 0.000000 7.520901 8.666748 5.006467 6.710652 7.217354 5.208097 4.434644 6.774271 5.453955 2.541008 3.029486 3.834888 1.428820 7.862519 5.480482 2.464043 4.311264 7.869923 6.781847 3.790910 0.000000 8.314831 10.174775 5.674460 7.945737 8.772002 6.468245 6.267462 8.744821 7.591839 3.812823 5.028593 4.291424 2.483593 10.011021 7.954186 1.429253 3.764081 10.275593 9.329889 2.495747 2.824659 0.000000 8.818505 10.056237 6.240088 8.073918 8.603923 6.561235 5.835090 8.165902 6.838209 3.821099 4.430429 4.970990 2.466773 9.229695 6.779454 2.838347 5.142299 9.174500 8.031002 4.284111 1.401511 2.440841 0.000000 9.175310 10.748949 6.526757 8.624977 9.307869 7.108643 6.632853 9.064770 7.802757 4.326623 5.272336 5.160820 2.863566 10.228462 7.922793 2.461276 4.926094 10.307608 9.233234 3.780183 2.452105 1.399273 1.424659 0.000000 2.101041 2.709204 3.054310 1.112156 2.165692 2.167897 2.983457 2.737261 3.108174 4.799757 4.245219 4.275508 6.234184 3.757837 4.305376 7.017781 5.388405 4.796375 5.021777 6.629983 7.120152 8.418810 8.481299 9.065605 0.000000 2.665158 2.112952 3.598910 2.149465 1.115558 2.695121 3.081053 2.172385 2.964369 4.936594 4.246420 4.620307 6.303927 3.162735 4.253047 7.167277 5.769403 4.393614 4.830901 6.910044 7.067880 8.518857 8.414134 9.070465 3.069484 0.000000 5.841248 6.304746 3.920680 4.709282 4.896577 3.416540 2.160931 4.176289 2.805904 2.185917 1.093767 3.451012 2.791269 5.171381 2.805870 4.219264 4.678782 5.163726 4.147192 4.968589 2.716478 5.195904 4.065908 5.144284 5.070375 4.904560 0.000000 4.990806 2.380533 6.168262 4.038240 2.733210 4.889762 4.664512 2.154734 3.442129 7.105227 5.936095 7.160355 8.442920 1.093383 3.916748 9.588275 8.499595 2.191388 3.448143 9.582834 8.846963 10.887078 10.223223 11.175545 4.057447 3.321778 6.184959 0.000000 6.311180 5.864400 5.157408 4.910878 4.724053 4.158321 2.777961 3.450405 2.183308 4.169193 2.805696 5.165806 4.934879 3.919107 1.095876 6.350962 6.531236 3.433994 2.167950 7.013541 4.707715 7.311123 5.935848 7.145409 4.947968 5.066026 2.223649 5.012048 0.000000 4.534877 7.151770 2.605451 4.870729 6.080309 3.945663 4.848538 6.798305 6.277949 3.474235 4.625516 2.173581 3.977167 8.204217 7.362136 3.470341 1.093862 9.050330 8.678551 2.171209 5.404950 4.664310 6.214308 5.908896 5.405150 5.894448 5.600711 8.733212 7.318520 0.000000 1.004121 3.828073 2.022553 1.974130 3.157667 2.331112 3.750281 4.365340 4.587310 4.468916 4.597272 3.325107 5.782963 5.616436 5.974862 6.114668 3.925143 6.792110 6.942556 5.301133 7.005400 7.526000 8.239290 8.472140 2.648699 3.197480 5.652861 5.822589 6.456384 3.553462 0.000000 2.405935 0.992814 4.733761 2.533200 1.986706 3.952799 4.739107 3.280839 4.469681 6.679186 6.078263 6.054703 8.127509 3.769065 5.700495 8.864414 7.047625 5.174239 5.993965 8.359552 9.021999 10.280220 10.391872 10.969334 2.844683 2.405921 6.831860 3.349640 6.627709 6.873293 3.385971 0.000000 7.061042 4.814748 7.545203 5.822434 4.728871 6.206814 5.423337 3.439761 3.938980 7.743967 6.359955 8.229139 8.859463 2.178478 3.438947 10.195317 9.661261 1.095477 2.180862 10.524708 8.869826 11.331247 10.145325 11.316648 5.694453 5.261846 6.183206 2.530041 4.337564 10.128581 7.752351 5.804684 0.000000 7.559084 6.122884 7.138899 6.137831 5.448640 5.919427 4.716610 3.926111 3.449763 6.569622 5.155369 7.425802 7.397340 3.441980 2.174192 8.818706 8.842669 2.181384 1.095454 9.436682 7.094876 9.769257 8.243672 9.526267 6.029041 5.904079 4.626973 4.358787 2.491471 9.532211 7.985178 7.068365 2.514575 0.000000 6.920271 9.319219 4.573091 7.001389 8.082930 5.766013 6.185638 8.506810 7.665587 3.968162 5.392454 3.448040 3.482221 9.897527 8.452500 2.190457 2.155118 10.506233 9.852219 1.096214 4.652643 2.704678 4.898697 4.100166 7.512895 7.820110 6.050147 10.588112 8.103293 2.517237 5.976519 9.170176 11.601221 10.531586 0.000000 7.513306 8.299919 5.186601 6.535425 6.867434 5.101839 4.074487 6.219031 4.846721 2.788053 2.718964 4.218016 2.193094 7.182775 4.652582 3.463804 4.981743 7.043418 5.881492 4.687049 1.094530 3.918866 2.151857 3.434563 6.897666 6.774085 2.044405 8.208907 3.803001 6.056450 7.132425 8.764316 8.000594 6.108793 5.624918 0.000000 8.840412 10.894212 6.257669 8.620803 9.526512 7.192856 7.148921 9.618830 8.524598 4.681582 5.981590 4.906431 3.470025 10.922459 8.966413 2.179593 4.083056 11.257287 10.353929 2.704263 3.920937 1.096317 3.439818 2.170045 9.102716 9.247373 6.234711 11.760452 8.357411 4.801947 7.982727 10.919009 12.324274 10.825100 2.449112 5.015180 0.000000 9.684211 10.712315 7.164414 8.844901 9.265049 7.355113 6.479117 8.681503 7.316736 4.704452 5.083598 5.949889 3.455620 9.635851 7.056872 3.933635 6.214027 9.428763 8.204414 5.379396 2.166012 3.431181 1.095290 2.186264 9.220191 9.090038 4.512466 10.663457 6.131210 7.292776 9.163966 11.121036 10.338100 8.276803 5.975898 2.470373 4.343578 0.000000 10.251419 11.839480 7.600764 9.718912 10.396230 8.203180 7.715479 10.134026 8.857621 5.421727 6.344935 6.227525 3.958634 11.275972 8.914786 3.455209 5.895254 11.307893 10.195789 4.663699 3.441059 2.169870 2.188194 1.095105 10.153457 10.142364 6.155899 12.233999 8.094860 6.828332 9.530026 12.059295 12.298489 10.428152 4.796864 4.330967 2.507111 2.516051 0.000000 C21H15NO2 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 0 298.2301999999998 AuxInfo=1/0/N:24,23,19,18,22,21,15,14,20,17,11,16,13,9,8,10,7,12,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s6;s5;s7s8;;s7s10;s3s10;s10;s8;s9;s13;s12;s14;s15s18;s16s17;s13;s16;s21;s22s23;s4;s5;s11;s14;s15;s17;s1;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4868832 0.1437190 0.1121414 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= 15225 NPrTT= 79155 LenC2= 12984 LenP2D= 41557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.01D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 262 262 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1012.86149367258 -1012.91921068588 -0.057717013302 -1013.08394411537 -0.164733429489 -1013.12006792448 -0.036123809115 -1013.14065401918 -0.020586094700 -1013.14429139144 -0.003637372251 -1013.14434047367 -0.000049082237 -1013.14438109630 -0.000040622627 -1013.14436969483 0.000011401465 -1013.14436891779 0.000000777045 -1013.14437021970 -0.000001301907 -1013.14437031425 -0.000000094558 -1013.14437034864 -0.000000034387 -1013.14437034961 -0.000000000965 -1013.14437034982 -0.000000000216 -1013.14437034990 -0.000000000080 -1013.14437035 16 1.008124498955e+03 -6.074786012983e+03 2.195168963662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212234. 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= 36585 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= 1.54D-14 1.00D-09 XBig12= 1.34D+03 2.52D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.93D+02 1.81D+00. 117 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.35D+00 8.50D-02. 117 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 4.39D-04 1.43D-03. 97 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.18D-07 2.83D-05. 14 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.61D-11 3.68D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 4.31D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-14 Solved reduced A of dimension 581 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.485 -8.803 272.693 3.230 -1.703 100.678 832.910 -5.852 597.875 8.426 -3.620 164.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4370.700S 2017-10-24T13:53:59.000+02:00 -18.75736 -18.75310 -14.01827 -9.95937 -9.95847 -9.95829 -9.95692 -9.94048 -9.93991 -9.93645 -9.93395 -9.93261 -9.92969 -9.92330 -9.92253 -9.92208 -9.92173 -9.92104 -9.92035 -9.91840 -9.91583 -9.91356 -9.91248 -9.90588 -0.94201 -0.92031 -0.88352 -0.80849 -0.79875 -0.75900 -0.75501 -0.73205 -0.70823 -0.69021 -0.68310 -0.66608 -0.65686 -0.60636 -0.59684 -0.57574 -0.56536 -0.55142 -0.54570 -0.52246 -0.50429 -0.49147 -0.47632 -0.47044 -0.45864 -0.45381 -0.43446 -0.42354 -0.41811 -0.40799 -0.40101 -0.39725 -0.39346 -0.39182 -0.38461 -0.37994 -0.37571 -0.37110 -0.36702 -0.35018 -0.34495 -0.33128 -0.32508 -0.31768 -0.30986 -0.30723 -0.29929 -0.29105 -0.28618 -0.27649 -0.27005 -0.23647 -0.23307 -0.23170 -0.22683 -0.22400 -0.21327 -0.20053 -0.09974 -0.08546 -0.06166 -0.04378 -0.03508 -0.01885 0.02041 0.04954 0.06086 0.06894 0.08604 0.09330 0.09866 0.10627 0.11102 0.11869 0.12111 0.12417 0.12818 0.12997 0.13372 0.13708 0.14514 0.15831 0.16300 0.16640 0.16839 0.18106 0.18962 0.19394 0.19908 0.20199 0.20611 0.20943 0.21942 0.22333 0.22996 0.23700 0.24151 0.24783 0.25272 0.25557 0.26035 0.26462 0.27282 0.27902 0.28670 0.29126 0.30161 0.30462 0.30793 0.31323 0.31955 0.32163 0.32484 0.32894 0.33463 0.34180 0.34432 0.34917 0.35078 0.35390 0.35824 0.35992 0.36281 0.36566 0.37291 0.37724 0.38022 0.38449 0.38776 0.39383 0.39724 0.40633 0.40917 0.41205 0.41555 0.42438 0.42888 0.43558 0.43652 0.45202 0.45547 0.45872 0.46876 0.47488 0.48565 0.50150 0.50955 0.51285 0.52047 0.53998 0.54525 0.55586 0.56079 0.57077 0.57693 0.58167 0.58822 0.59859 0.61084 0.61587 0.62145 0.63035 0.63651 0.64775 0.65973 0.67460 0.68042 0.68469 0.70372 0.71355 0.72049 0.74718 0.76928 0.78180 0.79458 0.81610 0.82256 0.84113 0.84782 0.86169 0.86942 0.89599 0.91428 0.93061 0.93605 0.94360 0.95833 0.96444 0.97134 0.98394 0.98685 0.99615 1.00069 1.02349 1.04312 1.05257 1.05599 1.07181 1.08994 1.11099 1.12905 1.13606 1.15467 1.16690 1.18316 1.20439 1.20910 1.21728 1.22080 1.26518 1.27666 1.29847 1.31169 1.33390 1.35760 1.40201 1.43703 1.47152 1.48195 1.51125 1.74448 1.79321 22.25499 22.39927 22.46143 22.48867 22.55421 22.56046 22.57780 22.59321 22.60598 22.62999 22.63639 22.65786 22.67415 22.68730 22.69722 22.71309 22.74847 22.75244 22.76990 22.79021 22.79685 31.55486 41.51449 41.57069 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 N C C C C C 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 -0.476233 -0.465306 -0.090307 -0.208060 -0.217009 -0.160860 0.273841 0.245699 0.208544 0.284646 -0.414492 -0.103234 0.231771 -0.391189 -0.395419 0.422229 -0.369979 -0.227177 -0.258134 -0.457740 -0.380695 -0.437052 -0.263490 -0.242559 0.257997 0.229093 0.237408 0.290506 0.228279 0.263395 0.372658 0.373083 0.231616 0.229406 0.244252 0.224225 0.244705 0.232058 0.233522 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 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.103575 -0.092223 -0.090307 0.049937 0.012084 -0.160860 0.273841 0.245699 0.208544 0.284646 -0.177084 -0.103234 0.231771 -0.100684 -0.167141 0.422229 -0.106584 0.004438 -0.028727 -0.213487 -0.156469 -0.192348 -0.031431 -0.009037 0.00000 1.56863628e+00 1.11544204e+00 6.94899843e-02 4.35485065e+02 -8.80338567e+00 2.72692583e+02 3.23016410e+00 -1.70315877e+00 1.00678009e+02 -7.6471 -0.0002 0.0003 0.0004 3.9263 5.6523 38.9390 49.8306 80.0176 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 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|A|A|A|A|A|A 38.9000 49.8227 80.0149 100.9437 116.9694 140.1619 163.0578 208.8430 216.6424 235.3422 250.2069 266.0969 299.1934 331.8293 375.0012 389.7009 407.2496 418.1656 425.0470 445.6842 456.4062 459.0057 481.7352 509.1264 520.0375 542.3268 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