Gaussian 09 GINC-KIMIK2020 CBGUSER 000222715 EM64L-G09RevD.01 4-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 282.2307999999998 0 1 AuxInfo=1/0/N:23,20,21,22,18,19,12,15,16,17,13,14,9,10,8,11,7,4,5,3,6,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:40O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s4;s5;s8;s9;s7;s7;s10s12;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s3;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8469.inp" -scrdir="/scratch/" chk=000222715.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 000222715 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 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 1 1 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 1.0078250 1.0078250 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 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 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 2 2 2 3 3 3 3 4 4 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 6 5 6 8 4 6 7 24 5 9 10 13 14 11 25 26 12 27 15 28 16 17 15 29 18 30 19 31 32 21 33 22 34 20 35 20 36 37 23 38 23 39 40 1.2058 1.4254 1.4294 1.478 1.5105 1.5487 1.5061 1.121 1.431 1.381 1.3894 1.4025 1.4033 1.5115 1.1131 1.1206 1.4092 1.0888 1.4066 1.0848 1.4007 1.4032 1.394 1.088 1.398 1.0886 1.3968 1.0903 1.0903 1.3987 1.0877 1.3963 1.0936 1.3981 1.0889 1.3989 1.089 1.0882 1.3979 1.0886 1.3995 1.0891 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 6 6 7 3 3 5 2 2 4 1 1 2 3 3 13 2 2 2 11 11 25 4 4 12 5 5 15 8 8 16 9 9 15 7 7 18 7 7 19 10 10 12 11 11 21 11 11 22 13 13 20 14 14 20 18 18 19 16 16 23 17 17 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 6 8 8 6 7 24 7 24 24 5 9 9 4 10 10 2 3 3 13 14 14 11 25 26 25 26 26 12 27 27 15 28 28 16 17 17 15 29 29 18 30 30 19 31 31 12 32 32 21 33 33 22 34 34 20 35 35 20 36 36 19 37 37 23 38 38 23 39 39 22 40 40 110.8339 124.6247 123.5066 103.2468 114.1379 109.7662 110.8664 107.7907 110.6395 109.5789 130.2252 120.1959 108.8817 129.6215 121.4794 123.3401 129.2851 107.3128 119.653 120.5021 119.8432 111.6284 109.0656 107.7663 111.7633 109.8402 106.573 118.5658 120.949 120.4841 117.4311 121.783 120.7853 120.5337 119.5167 119.9489 120.8649 119.1969 119.938 119.9029 120.3761 119.7185 119.9499 119.9872 120.0629 121.4617 118.8275 119.7107 119.8705 120.4197 119.7098 119.938 119.7636 120.2979 120.237 119.7647 119.998 120.2091 119.794 119.9968 119.8567 120.0784 120.0646 120.1851 119.8244 119.9904 120.1337 119.8399 120.0264 119.9234 120.0669 120.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 5 5 8 8 5 5 5 6 6 6 6 6 7 7 24 24 4 4 7 7 24 24 4 4 6 6 24 24 3 3 9 9 3 3 5 5 2 2 4 4 3 3 14 14 3 3 13 13 2 2 25 25 26 26 4 4 27 27 5 5 28 28 8 8 17 17 8 8 16 16 9 9 29 29 7 7 30 30 7 7 31 31 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 16 16 38 38 17 17 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 5 5 5 5 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 10 4 10 1 3 1 3 11 25 26 11 25 26 5 9 5 9 5 9 1 2 1 2 1 2 13 14 13 14 13 14 2 10 2 10 12 27 12 27 15 28 15 28 18 30 18 30 19 31 19 31 16 17 16 17 16 17 15 29 15 29 12 32 12 32 21 33 21 33 22 34 22 34 10 32 10 32 20 35 20 35 20 36 20 36 23 38 23 38 23 39 23 39 19 37 19 37 18 37 18 37 22 40 22 40 21 40 21 40 -3.5579 177.9716 -172.2348 9.2947 -178.6256 3.9989 -9.7984 172.8261 81.7571 -42.2322 -157.5503 -85.5295 150.4813 35.1632 0.7777 -179.264 121.2073 -58.8345 -113.9396 66.0187 179.9955 -2.8374 57.3571 -125.4759 -63.8741 113.293 138.1963 -42.2858 -105.7289 73.789 13.8086 -166.6735 1.5817 -179.7997 -178.3815 0.2372 -179.8609 0.514 0.0936 -179.5315 177.9193 -2.3577 -0.3837 179.3392 179.8668 0.4423 0.3456 -179.0788 -179.8879 0.1661 -0.3709 179.6831 -109.1603 71.1426 13.2958 -166.4013 131.3662 -48.3309 -0.2639 179.9268 179.363 -0.4463 0.2123 -179.8851 -179.5136 0.3891 -179.4405 0.5952 0.2553 -179.709 179.5603 -0.6989 -0.1386 179.6022 0.111 -179.7908 179.919 0.0172 -0.0829 -179.8711 179.3454 -0.4429 0.1333 179.9994 -179.9208 -0.0547 -0.1814 179.9022 179.7832 -0.1332 -0.0529 179.9707 -179.7923 0.2313 -0.1553 -179.9582 179.6324 -0.1705 0.13 179.933 -179.7359 0.0671 -0.0098 -179.9916 179.9064 -0.0753 0.1273 -179.891 -179.8964 0.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13318 LenP2D= 42714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00107 0.00347 0.00580 0.00951 0.01363 0.01525 0.01568 0.01649 0.01840 0.02023 0.02046 0.02075 0.02081 0.02086 0.02088 0.02094 0.02099 0.02103 0.02107 0.02109 0.02112 0.02114 0.02116 0.02119 0.02125 0.02127 0.02139 0.02159 0.02184 0.02207 0.02321 0.02851 0.04858 0.05049 0.05625 0.06372 0.07187 0.10250 0.12723 0.13750 0.14429 0.15774 0.15975 0.15981 0.15997 0.16000 0.16000 0.16001 0.16004 0.16005 0.16011 0.16014 0.16040 0.16122 0.20025 0.21513 0.21764 0.21998 0.22003 0.22011 0.22183 0.22449 0.22676 0.23500 0.23857 0.24131 0.24379 0.24744 0.25121 0.25761 0.27444 0.30274 0.31499 0.31609 0.32117 0.32375 0.32525 0.34226 0.34708 0.34784 0.34806 0.34931 0.34936 0.34946 0.34964 0.34979 0.35004 0.35024 0.35039 0.35117 0.35327 0.35747 0.36475 0.37872 0.39578 0.41573 0.41638 0.41686 0.41781 0.42132 0.42583 0.43618 0.45247 0.45529 0.45573 0.45781 0.45868 0.46018 0.46110 0.46577 0.47659 0.51674 0.86570 RFO step: Lambda=-2.00024784D-09. 1 2 0.00069752 0.00000035 0.00000022 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 2.37672 2.68646 2.66089 2.77695 2.87269 2.95060 2.89279 2.09442 2.68568 2.64964 2.65925 2.67802 2.67921 2.88718 2.09179 2.09228 2.68400 2.07027 2.67901 2.06721 2.67517 2.67902 2.67369 2.06935 2.66879 2.07153 2.66957 2.07103 2.07067 2.67231 2.07466 2.66722 2.07196 2.67214 2.07064 2.67216 2.07115 2.07073 2.67059 2.07084 2.67473 2.07075 2.07058 1.94382 2.19767 2.14148 1.79257 2.03942 1.93363 1.94904 1.85209 1.88783 1.90530 2.28474 2.09313 1.90927 2.24452 2.12936 2.18192 2.22752 1.87369 2.08558 2.11965 2.07705 1.98861 1.90820 1.83476 1.92278 1.92231 1.88271 2.07741 2.10212 2.10363 2.05088 2.12327 2.10887 2.10109 2.10249 2.07913 2.10058 2.09204 2.09056 2.10493 2.08553 2.09264 2.10173 2.08943 2.09197 2.11498 2.08043 2.08776 2.10475 2.08843 2.08999 2.10097 2.08734 2.09485 2.09684 2.09076 2.09558 2.09943 2.08953 2.09422 2.08637 2.09831 2.09850 2.09458 2.09309 2.09551 2.09881 2.09072 2.09364 2.08812 2.09748 2.09759 0.00454 -3.12816 3.12406 -0.00863 3.11954 -0.01228 -0.00082 -3.13263 1.21603 -0.94372 -2.96090 -1.94999 2.17345 0.15627 -0.01209 3.12292 2.12730 -1.02087 -1.98351 1.15151 -3.11694 0.01455 0.96710 -2.18460 -1.08622 2.04527 2.72991 -0.45778 -1.49720 1.59830 0.53450 -2.65319 0.00552 3.13891 -3.13034 0.00305 -3.13128 0.01770 0.00314 -3.13106 3.12499 -0.03559 -0.00671 3.11590 3.10267 -0.02482 0.00604 -3.12145 -3.10193 0.05046 -0.00621 -3.13700 -2.32840 0.84674 -0.17655 2.99859 1.89823 -1.20982 -0.00546 3.14033 3.12873 -0.00866 0.00430 3.13972 -3.11847 0.01695 -3.10485 0.03159 0.00364 3.14009 3.10846 -0.02703 -0.00001 -3.13550 0.00170 -3.13369 3.13910 0.00370 -0.00201 3.14079 3.12542 -0.01496 0.00237 -3.13846 3.13314 -0.00768 -0.00492 3.14027 -3.14137 0.00383 -0.00234 -3.13942 3.13313 -0.00396 -0.00191 3.13889 3.13847 -0.00392 0.00174 -3.13907 -3.14063 0.00175 0.00253 -3.13919 3.14052 -0.00121 0.00107 -3.14039 3.13814 -0.00331 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00013 0.00014 0.00011 0.00012 0.00011 0.00012 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00008 -0.00009 -0.00001 -0.00001 0.00008 0.00008 0.00004 0.00002 0.00005 -0.00007 -0.00009 -0.00006 0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00113 0.00107 0.00113 0.00106 0.00109 0.00103 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00004 0.00000 0.00002 0.00005 0.00006 -0.00002 -0.00001 -0.00005 0.00009 -0.00004 0.00010 -0.00004 0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00012 0.00009 -0.00001 -0.00005 -0.00009 -0.00003 0.00005 0.00011 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00005 -0.00002 -0.00011 -0.00008 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 2.37672 2.68647 2.66088 2.77696 2.87268 2.95058 2.89281 2.09443 2.68568 2.64964 2.65925 2.67804 2.67920 2.88718 2.09178 2.09229 2.68400 2.07027 2.67902 2.06721 2.67517 2.67901 2.67369 2.06935 2.66878 2.07152 2.66958 2.07102 2.07067 2.67230 2.07465 2.66724 2.07194 2.67215 2.07064 2.67215 2.07115 2.07073 2.67059 2.07084 2.67474 2.07074 2.07058 1.94382 2.19766 2.14149 1.79257 2.03945 1.93364 1.94901 1.85207 1.88784 1.90530 2.28475 2.09312 1.90927 2.24451 2.12937 2.18193 2.22751 1.87370 2.08553 2.11970 2.07705 1.98863 1.90819 1.83474 1.92279 1.92232 1.88270 2.07742 2.10212 2.10363 2.05087 2.12327 2.10888 2.10108 2.10248 2.07915 2.10059 2.09203 2.09056 2.10493 2.08552 2.09265 2.10173 2.08944 2.09196 2.11498 2.08043 2.08776 2.10474 2.08841 2.09002 2.10097 2.08730 2.09490 2.09684 2.09076 2.09558 2.09944 2.08953 2.09422 2.08636 2.09831 2.09851 2.09458 2.09310 2.09550 2.09879 2.09073 2.09366 2.08813 2.09745 2.09760 0.00455 -3.12815 3.12398 -0.00872 3.11952 -0.01229 -0.00073 -3.13255 1.21607 -0.94370 -2.96085 -1.95006 2.17336 0.15621 -0.01209 3.12290 2.12729 -1.02091 -1.98348 1.15150 -3.11693 0.01455 0.96708 -2.18462 -1.08621 2.04527 2.73104 -0.45672 -1.49608 1.59936 0.53559 -2.65216 0.00550 3.13890 -3.13033 0.00307 -3.13126 0.01773 0.00313 -3.13107 3.12499 -0.03559 -0.00671 3.11589 3.10260 -0.02487 0.00604 -3.12143 -3.10188 0.05052 -0.00623 -3.13701 -2.32844 0.84683 -0.17659 2.99869 1.89819 -1.20972 -0.00546 3.14033 3.12873 -0.00866 0.00429 3.13972 -3.11847 0.01696 -3.10473 0.03168 0.00363 3.14004 3.10837 -0.02706 0.00003 -3.13540 0.00171 -3.13369 3.13910 0.00370 -0.00198 3.14080 3.12544 -0.01497 0.00237 -3.13846 3.13314 -0.00769 -0.00494 3.14028 -3.14135 0.00387 -0.00239 -3.13944 3.13302 -0.00404 -0.00196 3.13887 3.13845 -0.00391 0.00176 -3.13907 -3.14059 0.00176 0.00255 -3.13917 3.14051 -0.00122 0.00109 -3.14037 3.13813 -0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003488 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.498418e-09 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 2 2 2 3 3 3 3 4 4 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 6 5 6 8 4 6 7 24 5 9 10 13 14 11 25 26 12 27 15 28 16 17 15 29 18 30 19 31 32 21 33 22 34 20 35 20 36 37 23 38 23 39 40 1.2577 1.4216 1.4081 1.4695 1.5202 1.5614 1.5308 1.1083 1.4212 1.4021 1.4072 1.4171 1.4178 1.5278 1.1069 1.1072 1.4203 1.0955 1.4177 1.0939 1.4156 1.4177 1.4149 1.0951 1.4123 1.0962 1.4127 1.0959 1.0958 1.4141 1.0979 1.4114 1.0964 1.414 1.0957 1.414 1.096 1.0958 1.4132 1.0958 1.4154 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 4 4 4 6 6 7 3 3 5 2 2 4 1 1 2 3 3 13 2 2 2 11 11 25 4 4 12 5 5 15 8 8 16 9 9 15 7 7 18 7 7 19 10 10 12 11 11 21 11 11 22 13 13 20 14 14 20 18 18 19 16 16 23 17 17 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 6 8 8 6 7 24 7 24 24 5 9 9 4 10 10 2 3 3 13 14 14 11 25 26 25 26 26 12 27 27 15 28 28 16 17 17 15 29 29 18 30 30 19 31 31 12 32 32 21 33 33 22 34 34 20 35 35 20 36 36 19 37 37 23 38 38 23 39 39 22 40 40 111.3728 125.9171 122.6975 102.7067 116.85 110.7891 111.6718 106.1168 108.165 109.1655 130.906 119.9275 109.3933 128.6015 122.0033 125.015 127.6275 107.3548 119.4951 121.4468 119.0064 113.9389 109.3321 105.1241 110.167 110.1405 107.8714 119.027 120.4424 120.5292 117.5069 121.6544 120.8296 120.3837 120.4636 119.1253 120.3547 119.8648 119.7801 120.6034 119.492 119.8997 120.4204 119.7158 119.861 121.1792 119.1997 119.6201 120.5931 119.6585 119.7478 120.377 119.5959 120.0262 120.1402 119.7918 120.068 120.2885 119.7215 119.9899 119.5401 120.2244 120.2355 120.0108 119.9249 120.0639 120.253 119.7895 119.9569 119.6402 120.1767 120.1831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 5 5 8 8 5 5 5 6 6 6 6 6 7 7 24 24 4 4 7 7 24 24 4 4 6 6 24 24 3 3 9 9 3 3 5 5 2 2 4 4 3 3 14 14 3 3 13 13 2 2 25 25 26 26 4 4 27 27 5 5 28 28 8 8 17 17 8 8 16 16 9 9 29 29 7 7 30 30 7 7 31 31 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 16 16 38 38 17 17 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 5 5 5 5 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 4 10 4 10 1 3 1 3 11 25 26 11 25 26 5 9 5 9 5 9 1 2 1 2 1 2 13 14 13 14 13 14 2 10 2 10 12 27 12 27 15 28 15 28 18 30 18 30 19 31 19 31 16 17 16 17 16 17 15 29 15 29 12 32 12 32 21 33 21 33 22 34 22 34 10 32 10 32 20 35 20 35 20 36 20 36 23 38 23 38 23 39 23 39 19 37 19 37 18 37 18 37 22 40 22 40 21 40 21 0.2599 -179.2302 178.9954 -0.4947 178.7363 -0.7036 -0.0467 -179.4867 69.6732 -54.0714 -169.6473 -111.7261 124.5292 8.9533 -0.6928 178.93 121.8853 -58.4918 -113.6465 65.9764 -178.5874 0.8335 55.4106 -125.1685 -62.2358 117.1851 156.4122 -26.2289 -85.7833 91.5756 30.6246 -152.0164 0.3161 179.8462 -179.355 0.175 -179.4089 1.0144 0.18 -179.3966 179.0485 -2.0392 -0.3843 178.5279 177.7699 -1.4222 0.3462 -178.8459 -177.7274 2.8914 -0.3559 -179.7371 -133.4074 48.5144 -10.1153 171.8065 108.7607 -69.3175 -0.3131 179.9277 179.2632 -0.496 0.2466 179.8929 -178.6751 0.9712 -177.8951 1.8103 0.2086 179.914 178.1014 -1.5489 -0.0008 -179.6511 0.0976 -179.5473 179.857 0.2121 -0.1153 179.954 179.0735 -0.8572 0.1357 -179.8202 179.5159 -0.44 -0.2821 179.9243 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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|40 H 1S|2S 1.13241 0.85924 0.97104 0.82939 1.29419 1.07834 1.04826 0.40834 0.26897 0.28752 1.15923 0.83091 0.82290 0.73855 0.96106 1.03606 1.07522 0.07887 0.21823 0.28134 1.17419 0.81387 0.71294 0.74037 0.89839 0.88563 0.89804 0.18228 0.05984 0.15143 1.17430 0.81386 0.74879 0.39823 0.90017 0.86654 0.85438 -0.15344 0.04073 0.06999 1.17435 0.81385 0.76415 0.33106 0.92204 0.85095 0.81742 -0.04982 0.05528 0.06580 1.17452 0.81393 0.78934 0.26962 0.87901 0.81395 0.80507 0.10997 0.11586 0.12415 1.17436 0.81391 0.75590 0.37051 0.87414 0.84459 0.88348 -0.08860 -0.02311 -0.16050 1.17426 0.81418 0.72534 0.74213 0.77074 0.94493 0.94074 0.09003 0.22625 0.18978 1.17434 0.81401 0.75072 0.54953 0.94480 0.85987 0.83316 0.23022 0.11197 0.14546 1.17428 0.81407 0.74725 0.51282 0.94005 0.86417 0.85189 0.15515 0.11556 0.15981 1.17437 0.81397 0.75872 0.34528 0.84077 0.91229 0.84857 0.03937 -0.21968 -0.02614 1.17435 0.81415 0.75192 0.51628 0.91659 0.86672 0.84602 0.01134 0.15073 0.20427 1.17436 0.81402 0.75278 0.54717 0.87080 0.86146 0.89889 0.16190 0.16136 0.21197 1.17434 0.81398 0.75205 0.54564 0.88520 0.86514 0.88431 0.22614 0.12769 0.09678 1.17439 0.81410 0.75443 0.53620 0.92065 0.86557 0.83184 -0.00551 0.16686 0.17607 1.17436 0.81403 0.75365 0.53241 0.83894 0.93500 0.85576 0.16656 0.20890 0.14037 1.17436 0.81400 0.75338 0.55354 0.84753 0.91529 0.86817 0.20158 0.04554 0.18843 1.17438 0.81411 0.75550 0.51420 0.88182 0.85583 0.88461 0.18569 0.12615 0.03935 1.17438 0.81410 0.75559 0.51738 0.86952 0.85372 0.89970 0.07044 0.10631 0.17747 1.17439 0.81414 0.75525 0.52543 0.86992 0.86530 0.88631 0.08965 0.18676 0.08309 1.17439 0.81412 0.75630 0.50702 0.84178 0.91962 0.86058 0.19977 -0.01985 0.17614 1.17439 0.81410 0.75570 0.51686 0.83026 0.94276 0.84862 0.11218 0.16381 0.08601 1.17439 0.81415 0.75591 0.52290 0.83633 0.92331 0.86086 0.15258 0.03863 0.16221 0.50096 0.23030 0.51056 0.26659 0.50157 0.24261 0.51813 0.22766 0.51974 0.24142 0.51915 0.25014 0.52007 0.24119 0.51726 0.23104 0.51852 0.25408 0.52091 0.25391 0.51299 0.20831 0.51958 0.25113 0.51927 0.25034 0.51946 0.24839 0.51962 0.25081 0.51896 0.24689 0.51941 0.24720 0.4283 -1.5081 -1.9369 2.4919 -119.8973 -125.4433 -134.5396 -4.8738 -4.0237 -5.0596 6.7294 1.1835 -7.9129 -4.8738 -4.0237 -5.0596 -26.8336 16.5382 -12.0332 4.1317 3.6283 -5.3384 1.9510 -6.7694 -36.0444 -5.6780 -5095.5157 -2998.6406 -1255.2149 -43.7364 -202.7203 63.7684 19.0898 -0.8915 -78.5825 -1222.6682 -989.2637 -670.4594 -40.4497 25.8546 40.3888 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 0 282.2307999999998 AuxInfo=1/0/N:23,20,21,22,18,19,12,15,16,17,13,14,9,10,8,11,7,4,5,3,6,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:40O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s4;s5;s8;s9;s7;s7;s10s12;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s3;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365765 0.000000 2.533303 2.394209 0.000000 3.638626 2.320032 1.520161 0.000000 3.542774 1.421614 2.397759 1.421202 0.000000 1.257708 1.408082 1.561388 2.406865 2.337241 0.000000 3.128190 3.538118 1.530800 2.599289 3.574461 2.558635 0.000000 2.930861 1.469496 3.814764 3.741233 2.575141 2.525404 4.858355 0.000000 5.007131 3.640881 2.658626 1.402127 2.444199 3.795876 3.357158 4.985609 0.000000 4.859040 2.549017 3.744427 2.473838 1.407215 3.704601 4.837775 3.162910 2.866592 0.000000 3.940583 2.513100 4.727709 4.495866 3.271793 3.563993 5.477625 1.527830 5.607344 3.503009 0.000000 6.014122 4.206607 3.904322 2.432248 2.800355 4.758960 4.670648 5.314953 1.420309 2.467486 5.749343 0.000000 3.456736 4.594406 2.547121 3.863317 4.844057 3.351495 1.417147 5.811144 4.566641 6.166237 6.524448 5.945936 0.000000 4.086090 4.048001 2.572546 3.017203 3.865828 3.430853 1.417777 5.281554 3.485078 4.892482 5.528059 4.587506 2.442733 0.000000 5.946986 3.782209 4.314981 2.815663 2.415124 4.716303 5.266846 4.567106 2.459702 1.417673 4.851176 1.414856 6.614408 5.177459 0.000000 5.276872 3.689942 5.991275 5.545375 4.195440 4.882566 6.816032 2.554639 6.504682 3.977666 1.415636 6.370440 7.911795 6.794073 5.239981 0.000000 3.985434 3.033889 4.742609 4.686423 3.746238 3.709196 5.091904 2.557406 5.772668 4.160968 1.417677 6.055651 6.092496 4.886556 5.357495 2.442837 0.000000 4.579631 5.784205 3.852351 5.033507 6.015917 4.590194 2.457756 6.935413 5.585172 7.280488 7.456843 6.925738 1.412262 2.823723 7.658062 8.849657 6.801100 0.000000 5.071073 5.359864 3.868301 4.416556 5.259540 4.647828 2.456420 6.497655 4.740854 6.237787 6.602098 5.800491 2.820346 1.412676 6.456833 7.865823 5.745051 2.443498 0.000000 5.283759 6.110341 4.373775 5.261403 6.193277 5.129898 2.843736 7.239135 5.661809 7.315871 7.495855 6.867971 2.449375 2.451564 7.595003 8.833896 6.652525 1.414038 1.414046 0.000000 6.358874 4.873919 7.036209 6.556424 5.271537 5.996956 7.668080 3.857784 7.417156 4.939144 2.457936 7.190168 8.781343 7.423174 6.044448 1.414126 2.825435 9.573372 8.344520 9.380151 0.000000 5.331968 4.392984 6.003018 5.841794 4.915728 5.082392 6.180158 3.855812 6.778064 5.082408 2.454725 6.906737 7.180273 5.722515 6.140931 2.820506 1.411434 7.714007 6.378534 7.356797 2.445203 0.000000 6.385081 5.160422 7.043776 6.686212 5.576747 6.082493 7.395702 4.368840 7.540407 5.424467 2.841446 7.435199 8.463244 6.958014 6.456333 2.448682 2.451230 9.070408 7.684292 8.720402 1.413215 1.415404 0.000000 2.844490 3.080163 1.108321 2.176064 3.107493 2.151065 2.151645 4.420053 3.053025 4.388765 5.542606 4.337307 2.649651 3.415409 4.864290 6.768846 5.699540 4.043396 4.581253 4.836205 7.909378 7.010811 8.016884 0.000000 3.725555 2.112266 4.405293 4.117399 2.851929 3.261977 5.636604 1.106926 5.228964 3.095902 2.173856 5.365702 6.604327 6.125520 4.469292 2.639257 3.463203 7.811986 7.411268 8.171546 4.050390 4.626642 4.864600 4.850757 0.000000 2.422571 2.057738 4.037620 4.347745 3.407212 2.527812 4.984374 1.107185 5.689815 4.197638 2.173713 6.201002 5.702432 5.570972 5.576514 3.206152 2.929480 6.802276 6.692129 7.244690 4.430476 4.231712 4.845809 4.514926 1.789792 0.000000 5.475973 4.493048 2.959762 2.173187 3.441598 4.361439 3.310207 5.906158 1.095538 3.962087 6.564213 2.190505 4.315597 3.454445 3.454130 7.533452 6.613246 5.212206 4.523898 5.303829 8.426547 7.608744 8.462009 3.145361 6.204555 6.509268 0.000000 5.234923 2.874103 4.584191 3.469990 2.189210 4.219995 5.685441 2.946461 3.960346 1.093922 3.039979 3.459700 6.991073 5.715472 2.189980 3.162217 3.928765 8.098339 7.026051 8.118433 4.116139 4.725788 4.809706 5.238212 2.681510 4.043277 5.055772 0.000000 7.051384 5.300584 4.824824 3.425551 3.895360 5.802774 5.449320 6.399117 2.182973 3.454067 6.783930 1.095053 6.661886 5.269443 2.177151 7.332250 7.054430 7.547797 6.351627 7.416494 8.076055 7.818664 8.302313 5.170022 6.410872 7.294480 2.522126 4.357607 0.000000 3.289217 4.732218 2.736907 4.178790 5.110733 3.384142 2.177047 5.890003 4.958159 6.478693 6.808486 6.355159 1.096204 3.435976 6.992093 8.188223 6.549152 2.177057 3.916463 3.441562 9.174140 7.741613 8.980633 2.430112 6.590649 5.651180 4.721465 7.277093 7.095947 0.000000 4.403760 3.756127 2.782860 2.667088 3.320662 3.536172 2.179819 4.941945 3.006972 4.120734 5.021074 3.857917 3.437211 1.095942 4.330540 6.169414 4.422417 3.919642 2.176796 3.442703 6.730903 5.169946 6.296861 3.763473 5.724874 5.431731 3.208660 4.922555 4.550121 4.343069 0.000000 6.951747 4.703075 5.409110 3.911360 3.410536 5.742493 6.338259 5.282508 3.448998 2.173973 5.403892 2.176002 7.696276 6.159893 1.095753 5.529087 5.973470 8.709276 7.385882 8.578078 6.198432 6.592647 6.699640 5.943126 5.053666 6.343038 4.355373 2.512972 2.500314 8.086970 5.247361 0.000000 5.652130 3.965897 6.338689 5.811527 4.401758 5.233983 7.349529 2.756015 6.725984 4.031200 2.178858 6.492218 8.440335 7.464427 5.272189 1.097861 3.438537 9.486073 8.628841 9.575534 2.178465 3.918364 3.441656 6.990215 2.379191 3.409738 7.788254 3.084991 7.432030 8.611848 6.841562 5.466240 0.000000 3.263592 2.806487 4.042421 4.260627 3.610595 3.074716 4.183719 2.758010 5.410789 4.349354 2.178838 5.934757 5.091347 4.012660 5.480499 3.436442 1.096433 5.741187 4.809559 5.622796 3.921849 2.177862 3.444292 5.014742 3.819544 2.929804 6.126123 4.381130 6.940105 5.584943 3.730101 6.245138 4.344378 0.000000 5.184359 6.657962 4.721713 5.991702 6.977932 5.378590 3.447354 7.757337 6.546785 8.278931 8.340755 7.917476 2.175510 3.919447 8.675581 9.748491 7.694043 1.095737 3.438404 2.180078 10.491778 8.611503 9.983610 4.735276 8.624013 7.510845 6.112343 9.088675 8.519528 2.503158 5.015371 9.737839 10.368683 6.615825 0.000000 5.944272 5.994791 4.745908 5.053659 5.791140 5.467528 3.446448 7.052954 5.230339 6.594329 6.944228 6.100770 3.916341 2.175344 6.716986 8.112625 5.971334 3.438127 1.096003 2.179467 8.423012 6.380339 7.641641 5.539259 7.972005 7.334769 5.043770 7.333385 6.558159 5.012450 2.501735 7.546501 8.940028 5.129073 4.346531 0.000000 6.264148 7.157336 5.469510 6.329158 7.247934 6.185561 3.939517 8.236501 6.660963 8.333307 8.403455 7.825542 3.443141 3.444907 8.574947 9.723690 7.460614 2.181795 2.181920 1.095785 10.177535 8.037800 9.413873 5.910321 9.197678 8.214529 6.248659 9.119874 8.309627 4.347508 4.347795 9.526925 10.514340 6.433784 2.514640 2.513670 0.000000 7.364186 5.802619 8.015982 7.443720 6.115016 6.989120 8.707963 4.731985 8.227541 5.604484 3.448317 7.860753 9.843902 8.456032 6.621117 2.178708 3.921272 10.655708 9.388075 10.452140 1.095844 3.439998 2.179382 8.859069 4.731022 5.309168 9.265448 4.668740 8.687946 10.219769 7.718950 6.614206 2.505549 5.017686 11.580090 9.430925 11.246101 0.000000 5.736425 5.076798 6.351954 6.301244 5.566709 5.555306 6.264018 4.730684 7.185066 5.831351 3.445288 7.399504 7.177023 5.639146 6.781170 3.916292 2.174786 7.512534 6.059399 7.005776 3.438876 1.095792 2.180160 7.395646 5.593696 5.013444 7.912224 5.604903 8.263266 7.836058 5.157311 7.264286 5.014150 2.504495 8.383263 5.934941 7.564441 4.346844 0.000000 7.403425 6.226983 8.027180 7.645918 6.578548 7.118582 8.277813 5.464496 8.424264 6.352516 3.937148 8.256255 9.334531 7.720253 7.279982 3.442708 3.444060 9.841461 8.325287 9.380862 2.180475 2.182515 1.095703 9.028589 5.940012 5.918431 9.322557 5.727731 9.059471 9.908545 7.037308 7.433007 4.347526 4.349244 10.750714 8.161919 9.992925 2.512972 2.513471 0.000000 0.3715123 0.1858802 0.1564342 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13146 LenP2D= 42001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.92D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.793732762347 -938.771630177620 0.022102584727 -939.026183124675 -0.254552947055 -939.052737507901 -0.026554383226 -939.162291452046 -0.109553944144 -939.165956125470 -0.003664673424 -939.166557721668 -0.000601596198 -939.166684700626 -0.000126978959 -939.166688050014 -0.000003349388 -939.166770847666 -0.000082797651 -939.166771223831 -0.000000376166 -939.166771552166 -0.000000328334 -939.166771957657 -0.000000405491 -939.166771995404 -0.000000037747 -939.166771999128 -0.000000003724 -939.166771999479 -0.000000000351 -939.166771999511 -0.000000000032 -939.166771999482 0.000000000029 -939.166771999 18 9.352293702168e+02 -5.760104633156e+03 2.097520345029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68488850e-01 -5.93336201e-01 -7.62035162e-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 40 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 1 1 0.006309527 0.058910643 0.048204127 -0.005072832 -0.002762580 -0.007009533 -0.000599359 -0.008526833 0.006177353 0.014471931 0.003257778 0.009102831 -0.011780176 0.013317836 0.011068456 0.004771924 -0.061994816 -0.036246878 -0.004399304 -0.004919476 0.006542053 -0.002425122 -0.002790965 0.014361802 -0.007016983 -0.002653855 -0.003838804 0.006330378 -0.001446902 0.000233896 -0.000645243 -0.008473855 0.007120571 -0.010268041 -0.004843803 -0.006542499 -0.001636831 -0.000098119 0.003031828 0.005849329 -0.001770465 -0.002917097 0.009046149 -0.007337335 -0.003934235 0.001781421 -0.003354407 -0.001079763 -0.006693540 0.005786314 0.005875756 -0.008568442 0.004985790 0.004243447 0.005006514 0.002565341 -0.008167531 -0.004837016 0.007860020 -0.004736369 0.007064942 -0.004146441 -0.007464728 -0.002855836 0.009644834 -0.000081101 0.004753436 0.006139951 -0.006902449 0.004708586 0.005709499 -0.004731426 -0.003608875 0.003888895 -0.001631022 -0.004231205 -0.003200418 -0.008080619 -0.004312783 0.001049233 -0.000540733 0.006288884 -0.001485673 0.000398807 -0.001904205 -0.003361610 -0.003298520 -0.001288706 -0.002558848 0.004370330 0.002834698 -0.002234648 -0.001669832 0.001442220 -0.002819039 -0.002219264 0.001316788 -0.006088284 0.000952564 -0.000387837 0.000198678 0.001486738 -0.003972074 0.002279019 0.001490636 0.001826991 0.001546418 -0.004060708 -0.002359266 0.003882658 -0.002663565 0.003398813 -0.001626266 -0.003467602 -0.000851424 0.004415289 0.000059955 0.002512566 0.003056445 -0.003436874 0.061994816 0.010874728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.178298445722 -939.178382605035 -0.000084159313 -939.178457902721 -0.000075297686 -939.178454121955 0.000003780766 -939.178458928544 -0.000004806588 -939.178458916502 0.000000012041 -939.178459032999 -0.000000116496 -939.178459037544 -0.000000004546 -939.178459037920 -0.000000000376 -939.178459037973 -0.000000000054 -939.178459037968 0.000000000005 -939.178459038 11 9.343153618239e+02 -5.694179998539e+03 2.065033882449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746879 -14.051189 -10.006810 -9.953802 -9.947578 -9.931405 -9.922392 -9.921314 -9.919973 -9.914103 -9.913785 -9.913538 -9.912135 -9.911830 -9.910553 -9.910252 -9.908443 -9.907802 -9.905992 -9.905669 -9.905303 -9.904113 -9.903818 -0.961988 -0.890783 -0.792077 -0.780095 -0.774183 -0.739133 -0.706187 -0.681969 -0.679173 -0.675140 -0.672761 -0.646570 -0.625214 -0.564606 -0.559479 -0.551119 -0.545578 -0.536473 -0.524226 -0.509992 -0.479044 -0.467201 -0.454586 -0.445947 -0.431998 -0.418684 -0.411255 -0.410357 -0.407725 -0.399928 -0.393854 -0.389648 -0.377762 -0.377606 -0.372707 -0.367290 -0.361845 -0.351227 -0.341701 -0.332456 -0.329613 -0.322672 -0.317961 -0.312606 -0.309749 -0.303556 -0.300052 -0.295160 -0.269464 -0.235332 -0.231106 -0.227926 -0.225497 -0.224323 -0.208437 -0.193798 -0.055972 -0.046297 -0.044521 -0.041863 -0.038070 -0.035875 -0.010920 0.077890 0.082403 0.086772 0.092473 0.095073 0.097400 0.099227 0.106504 0.116048 0.123252 0.127338 0.132252 0.133310 0.136071 0.138941 0.139348 0.143451 0.150616 0.152237 0.159527 0.169030 0.174392 0.177546 0.183847 0.191787 0.201296 0.205868 0.215088 0.227162 0.230766 0.232508 0.236441 0.246920 0.250969 0.256506 0.264180 0.267938 0.271833 0.277350 0.280572 0.286971 0.290588 0.298924 0.305409 0.310425 0.312238 0.320221 0.324200 0.328871 0.338878 0.340593 0.344253 0.349346 0.353201 0.357652 0.361497 0.363881 0.368611 0.372146 0.378065 0.381277 0.385501 0.387604 0.393597 0.401964 0.403904 0.405828 0.411010 0.418018 0.419359 0.424982 0.429861 0.435191 0.438542 0.440091 0.448021 0.460105 0.466751 0.472589 0.485145 0.486658 0.494680 0.503160 0.512075 0.512210 0.525128 0.531996 0.542125 0.545895 0.556679 0.588120 0.597886 0.606350 0.614082 0.620065 0.621111 0.629315 0.634776 0.641798 0.652868 0.659183 0.676859 0.684671 0.696478 0.698068 0.705574 0.716439 0.732308 0.761913 0.777024 0.785680 0.811712 0.834587 0.842933 0.874493 0.888596 0.907622 0.908309 0.917459 0.919446 0.924233 0.938002 0.946769 0.965089 0.977773 0.986541 1.003947 1.010339 1.016553 1.025302 1.039429 1.048627 1.080604 1.087372 1.112372 1.125284 1.139512 1.162738 1.167518 1.185839 1.195810 1.206365 1.221279 1.266819 1.284646 1.305357 1.330171 1.360173 1.383187 1.459532 1.472450 1.495013 1.505704 1.568017 1.718824 22.276506 22.312231 22.388105 22.472466 22.525680 22.534626 22.551734 22.556451 22.567836 22.586480 22.611206 22.651552 22.651990 22.671722 22.675283 22.684748 22.691250 22.725128 22.774196 22.781091 22.791026 31.539870 41.562920 29.117100 22.044142 15.956338 15.953531 15.956944 15.954677 15.955455 15.955414 15.952642 15.954838 15.955814 15.954777 15.955273 15.955607 15.955915 15.956126 15.956183 15.954541 15.955775 15.955576 15.956356 15.954452 15.954768 2.401703 2.093950 1.493711 1.502740 1.534780 1.490809 1.585499 1.632549 1.608946 1.678264 1.633300 1.679621 1.630848 1.580800 1.484263 1.463229 1.462140 1.561113 1.457019 1.481138 1.151791 1.001949 1.116678 1.355695 1.235191 1.279883 1.494099 1.404655 1.435356 1.326167 1.326972 1.396256 1.243117 1.206782 1.215228 1.342196 1.496660 1.936581 1.223668 1.350099 1.333684 1.142075 1.075538 1.347990 1.441154 1.368626 1.456100 1.439167 1.473210 1.272765 1.137967 1.442937 1.194601 1.253294 1.895829 1.665055 1.684132 1.476507 1.392579 1.434397 1.431519 1.439135 1.851761 1.542598 1.400596 1.507933 1.260294 1.588724 1.487370 1.210376 1.320463 1.390394 1.301358 1.162106 1.195273 1.183966 1.237614 1.222201 1.285196 1.273183 1.325173 1.305814 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0.01575 -0.00121 -0.04175 -0.00065 -0.00496 0.00911 -0.00450 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|40 H 1S|2S 1.13252 0.85916 0.97544 0.85008 1.29902 1.04204 1.03691 0.43109 0.29979 0.28994 1.15919 0.83095 0.82130 0.73034 0.97079 1.05903 1.05642 0.07597 0.25658 0.25270 1.17422 0.81389 0.71315 0.73983 0.89436 0.87963 0.89458 0.13387 0.08264 0.13217 1.17430 0.81387 0.74575 0.43268 0.89819 0.85777 0.85793 -0.15378 0.07284 0.06671 1.17436 0.81385 0.76309 0.34841 0.93417 0.83270 0.82076 -0.07469 0.07077 0.06364 1.17457 0.81398 0.78821 0.28903 0.86870 0.79354 0.80843 0.11290 0.12240 0.11901 1.17441 0.81394 0.75454 0.40047 0.83406 0.83979 0.90371 0.02340 -0.03009 -0.21096 1.17424 0.81417 0.72704 0.71900 0.78056 0.95846 0.92566 0.08875 0.24113 0.15567 1.17437 0.81402 0.75046 0.56163 0.94337 0.83858 0.83617 0.22458 0.11817 0.13697 1.17432 0.81407 0.74738 0.53608 0.93968 0.84705 0.84776 0.16248 0.12958 0.13849 1.17441 0.81401 0.75757 0.37736 0.89221 0.86524 0.82412 -0.14565 -0.11160 0.03597 1.17439 0.81418 0.75188 0.53000 0.90874 0.84991 0.85045 0.00044 0.17624 0.19964 1.17439 0.81404 0.75279 0.55868 0.83267 0.86022 0.92005 0.15195 0.13446 0.20225 1.17438 0.81401 0.75135 0.56274 0.84424 0.86634 0.90444 0.22318 0.12417 0.11321 1.17442 0.81413 0.75467 0.54828 0.91782 0.84384 0.83740 0.00153 0.17101 0.16180 1.17439 0.81406 0.75081 0.55882 0.89552 0.88059 0.83746 0.10493 0.23410 0.20242 1.17438 0.81402 0.75224 0.55981 0.92018 0.86243 0.83192 0.19033 0.11718 0.12915 1.17442 0.81414 0.75532 0.52572 0.84103 0.85794 0.90481 0.19882 0.12671 0.03389 1.17441 0.81413 0.75503 0.52736 0.83007 0.85460 0.91987 0.11055 0.09525 0.15728 1.17442 0.81417 0.75517 0.53690 0.83602 0.86740 0.89875 0.15435 0.17986 0.02530 1.17442 0.81415 0.75590 0.52153 0.91175 0.86519 0.82602 0.16185 0.06477 0.12271 1.17442 0.81413 0.75584 0.52773 0.89168 0.88021 0.83089 0.00544 0.18227 0.16659 1.17442 0.81417 0.75565 0.53482 0.89868 0.86516 0.83770 0.07599 0.09333 0.19188 0.50527 0.22468 0.51250 0.25442 0.50309 0.23064 0.51493 0.23136 0.51420 0.23018 0.51559 0.25555 0.51587 0.24525 0.51437 0.23745 0.51558 0.25826 0.51611 0.25319 0.51431 0.23616 0.51605 0.25802 0.51616 0.25828 0.51593 0.25588 0.51603 0.25687 0.51576 0.25540 0.51572 0.25438 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 40 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 H H -0.215987 -0.213273 -0.458352 0.233739 0.252934 0.109232 0.496740 -0.584689 -0.398333 -0.336889 0.516368 -0.255879 -0.401501 -0.378051 -0.224893 -0.453108 -0.351648 -0.232799 -0.238566 -0.242335 -0.218285 -0.229195 -0.241803 0.270054 0.233082 0.266271 0.253709 0.255623 0.228862 0.238881 0.248179 0.226165 0.230704 0.249527 0.225926 0.225566 0.228193 0.227094 0.228838 0.229902 0.00000 3.36534163e-01 -6.98665119e-01 -8.65478071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8554 -1.7758 -2.1998 2.9537 -117.5360 -127.5979 -134.9684 -5.6405 -1.7954 -6.6243 9.1648 -0.8971 -8.2677 -5.6405 -1.7954 -6.6243 33.8265 11.2561 -14.1061 -10.0973 4.9613 1.2612 -4.5585 -10.5358 -34.1580 -13.6104 -5912.1272 -2712.0010 -1346.6281 108.2899 -136.2291 203.1571 -74.4377 85.0995 -157.0099 -1335.8085 -1182.7614 -600.5277 -89.2476 28.4315 99.9130 0 -939.178459 4.824E-9 4.094E-6 6.8137932,-0.66699,-6.1468032,-4.1936003,-1.3348667,-4.925015 C01 [X(C21H17N1O1)] 0.3365342 -0.6986651 -0.8654781 @ 0.000000715 -0.000004347 -0.000005947 -0.000005727 0.000004644 0.000002733 0.000000624 0.000003936 0.000008996 -0.000000178 0.000004562 -0.000001735 -0.000001382 -0.000005576 -0.000003377 -0.000002087 0.000002656 0.000002803 0.000001361 -0.000004596 -0.000000257 0.000009040 -0.000005693 -0.000002195 -0.000004170 0.000002756 0.000001274 -0.000000360 -0.000000226 0.000001392 -0.000004902 -0.000000357 -0.000014205 -0.000002798 0.000001922 0.000000782 -0.000000012 0.000008505 0.000000340 0.000003128 0.000003925 0.000000889 -0.000006083 -0.000000332 -0.000001358 0.000006915 -0.000006274 -0.000004218 -0.000005796 -0.000003336 0.000002462 0.000005539 0.000007118 0.000002485 0.000004130 0.000002440 0.000000356 0.000000855 0.000004746 0.000000091 0.000001801 -0.000005964 0.000003950 0.000002347 0.000002650 -0.000008364 0.000002734 -0.000008052 0.000002770 -0.000000513 0.000004724 0.000000739 -0.000003579 -0.000000694 -0.000000344 -0.000002420 -0.000001630 0.000003155 -0.000002353 0.000004524 -0.000000037 -0.000003354 -0.000001922 -0.000000063 -0.000005348 0.000001859 0.000000331 0.000000993 0.000003385 0.000000540 -0.000002574 0.000000623 -0.000000488 -0.000005956 -0.000001066 -0.000000430 -0.000004526 -0.000004303 0.000000891 0.000007593 -0.000006186 0.000006274 0.000004174 0.000006052 0.000001065 0.000002788 0.000004147 0.000000909 0.000004031 0.000005327 0.000001553 -0.000001071 -0.000006300 -0.000003327 0.000003027 -0.000005546 0.000000294 0.000003393 -0.000008102 -0.000000729 282.2307999999998 AuxInfo=1/0/N:23,20,21,22,18,19,12,15,16,17,13,14,9,10,8,11,7,4,5,3,6,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:40O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s4;s5;s8;s9;s7;s7;s10s12;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s3;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000222715 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:23,20,21,22,18,19,12,15,16,17,13,14,9,10,8,11,7,4,5,3,6,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:40O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s4;s5;s8;s9;s7;s7;s10s12;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s3;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22159.inp" -scrdir="/scratch/" chk=000222715-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222715 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 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 1 1 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 1.0078250 1.0078250 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 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 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| 0.000125 0.000033 0.097020 0.027349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.214699e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1755.6523303741 264 620 264 79 79 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 40 40 40 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 0 282.2307999999998 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3.563992 5.477625 1.527830 5.607344 3.503010 0.000000 6.014121 4.206607 3.904322 2.432248 2.800355 4.758960 4.670648 5.314953 1.420309 2.467486 5.749343 0.000000 3.456736 4.594405 2.547121 3.863316 4.844057 3.351495 1.417146 5.811143 4.566641 6.166237 6.524448 5.945935 0.000000 4.086089 4.048001 2.572546 3.017204 3.865828 3.430853 1.417777 5.281554 3.485079 4.892483 5.528059 4.587506 2.442732 0.000000 5.946985 3.782209 4.314982 2.815662 2.415124 4.716303 5.266846 4.567106 2.459701 1.417672 4.851176 1.414856 6.614407 5.177459 0.000000 5.276872 3.689942 5.991275 5.545375 4.195441 4.882566 6.816033 2.554639 6.504682 3.977666 1.415637 6.370440 7.911795 6.794074 5.239980 0.000000 3.985434 3.033889 4.742610 4.686423 3.746238 3.709196 5.091905 2.557406 5.772668 4.160968 1.417677 6.055651 6.092496 4.886557 5.357495 2.442838 0.000000 4.579631 5.784205 3.852350 5.033506 6.015917 4.590194 2.457755 6.935413 5.585172 7.280488 7.456843 6.925738 1.412262 2.823722 7.658062 8.849658 6.801100 0.000000 5.071073 5.359864 3.868300 4.416556 5.259539 4.647828 2.456420 6.497655 4.740854 6.237788 6.602098 5.800491 2.820345 1.412675 6.456833 7.865823 5.745051 2.443498 0.000000 5.283759 6.110341 4.373775 5.261403 6.193277 5.129899 2.843736 7.239135 5.661810 7.315872 7.495855 6.867971 2.449375 2.451563 7.595003 8.833897 6.652526 1.414038 1.414046 0.000000 6.358874 4.873919 7.036210 6.556424 5.271538 5.996955 7.668081 3.857784 7.417156 4.939144 2.457937 7.190169 8.781343 7.423174 6.044448 1.414126 2.825435 9.573372 8.344520 9.380152 0.000000 5.331968 4.392984 6.003018 5.841794 4.915728 5.082392 6.180159 3.855813 6.778063 5.082408 2.454725 6.906737 7.180273 5.722515 6.140930 2.820507 1.411434 7.714007 6.378534 7.356797 2.445204 0.000000 6.385081 5.160422 7.043777 6.686212 5.576748 6.082492 7.395702 4.368840 7.540407 5.424467 2.841446 7.435199 8.463244 6.958015 6.456333 2.448682 2.451230 9.070408 7.684293 8.720403 1.413215 1.415405 0.000000 2.844490 3.080162 1.108321 2.176063 3.107492 2.151065 2.151645 4.420052 3.053025 4.388765 5.542605 4.337307 2.649652 3.415409 4.864289 6.768846 5.699540 4.043397 4.581253 4.836206 7.909378 7.010811 8.016884 0.000000 3.725555 2.112266 4.405293 4.117399 2.851929 3.261977 5.636604 1.106925 5.228964 3.095903 2.173856 5.365702 6.604326 6.125520 4.469292 2.639256 3.463203 7.811986 7.411268 8.171547 4.050390 4.626642 4.864600 4.850756 0.000000 2.422571 2.057738 4.037621 4.347745 3.407212 2.527812 4.984374 1.107185 5.689815 4.197639 2.173713 6.201002 5.702431 5.570972 5.576514 3.206152 2.929481 6.802276 6.692129 7.244690 4.430476 4.231713 4.845810 4.514926 1.789792 0.000000 5.475972 4.493048 2.959762 2.173187 3.441598 4.361439 3.310207 5.906158 1.095538 3.962088 6.564213 2.190505 4.315597 3.454446 3.454131 7.533452 6.613247 5.212206 4.523898 5.303829 8.426548 7.608744 8.462010 3.145361 6.204555 6.509269 0.000000 5.234923 2.874104 4.584192 3.469990 2.189210 4.219995 5.685442 2.946460 3.960345 1.093922 3.039979 3.459700 6.991073 5.715472 2.189980 3.162217 3.928765 8.098339 7.026051 8.118433 4.116139 4.725788 4.809706 5.238212 2.681510 4.043277 5.055772 0.000000 7.051383 5.300584 4.824825 3.425551 3.895361 5.802773 5.449320 6.399117 2.182973 3.454066 6.783930 1.095053 6.661886 5.269444 2.177151 7.332249 7.054430 7.547797 6.351628 7.416495 8.076055 7.818664 8.302313 5.170022 6.410872 7.294481 2.522126 4.357607 0.000000 3.289216 4.732217 2.736906 4.178789 5.110732 3.384141 2.177046 5.890002 4.958159 6.478693 6.808486 6.355159 1.096204 3.435975 6.992092 8.188223 6.549152 2.177057 3.916462 3.441562 9.174140 7.741612 8.980632 2.430113 6.590649 5.651180 4.721464 7.277092 7.095947 0.000000 4.403760 3.756127 2.782860 2.667088 3.320662 3.536172 2.179819 4.941944 3.006972 4.120734 5.021074 3.857917 3.437210 1.095942 4.330540 6.169415 4.422418 3.919642 2.176795 3.442703 6.730903 5.169946 6.296862 3.763473 5.724874 5.431731 3.208660 4.922555 4.550122 4.343069 0.000000 6.951747 4.703075 5.409110 3.911360 3.410537 5.742492 6.338259 5.282508 3.448998 2.173972 5.403892 2.176002 7.696275 6.159894 1.095753 5.529087 5.973471 8.709275 7.385882 8.578078 6.198432 6.592647 6.699640 5.943125 5.053666 6.343038 4.355373 2.512972 2.500313 8.086969 5.247362 0.000000 5.652130 3.965897 6.338690 5.811527 4.401758 5.233983 7.349530 2.756016 6.725984 4.031200 2.178859 6.492218 8.440335 7.464427 5.272189 1.097860 3.438537 9.486073 8.628841 9.575535 2.178466 3.918364 3.441656 6.990215 2.379191 3.409738 7.788254 3.084991 7.432030 8.611847 6.841563 5.466239 0.000000 3.263592 2.806487 4.042420 4.260627 3.610594 3.074715 4.183719 2.758010 5.410788 4.349353 2.178838 5.934757 5.091347 4.012660 5.480498 3.436442 1.096433 5.741187 4.809559 5.622796 3.921849 2.177862 3.444292 5.014741 3.819544 2.929805 6.126122 4.381130 6.940105 5.584942 3.730101 6.245137 4.344378 0.000000 5.184359 6.657962 4.721712 5.991703 6.977933 5.378590 3.447354 7.757337 6.546785 8.278932 8.340755 7.917476 2.175510 3.919447 8.675581 9.748492 7.694044 1.095738 3.438405 2.180079 10.491778 8.611503 9.983611 4.735276 8.624014 7.510845 6.112344 9.088676 8.519529 2.503159 5.015371 9.737839 10.368683 6.615825 0.000000 5.944271 5.994790 4.745907 5.053658 5.791139 5.467528 3.446448 7.052953 5.230338 6.594329 6.944227 6.100769 3.916340 2.175343 6.716985 8.112625 5.971334 3.438127 1.096003 2.179467 8.423012 6.380338 7.641641 5.539258 7.972004 7.334769 5.043770 7.333385 6.558159 5.012450 2.501734 7.546500 8.940028 5.129073 4.346532 0.000000 6.264149 7.157337 5.469510 6.329158 7.247934 6.185561 3.939517 8.236501 6.660963 8.333308 8.403455 7.825542 3.443141 3.444907 8.574947 9.723691 7.460614 2.181795 2.181921 1.095785 10.177536 8.037800 9.413874 5.910322 9.197679 8.214529 6.248660 9.119874 8.309627 4.347509 4.347795 9.526925 10.514340 6.433784 2.514641 2.513671 0.000000 7.364186 5.802619 8.015983 7.443721 6.115017 6.989120 8.707964 4.731985 8.227541 5.604484 3.448317 7.860754 9.843902 8.456032 6.621117 2.178708 3.921272 10.655709 9.388076 10.452141 1.095844 3.439999 2.179382 8.859069 4.731022 5.309168 9.265449 4.668740 8.687946 10.219769 7.718950 6.614207 2.505549 5.017686 11.580091 9.430925 11.246101 0.000000 5.736425 5.076798 6.351954 6.301244 5.566709 5.555305 6.264019 4.730684 7.185066 5.831351 3.445288 7.399505 7.177023 5.639146 6.781170 3.916292 2.174786 7.512534 6.059399 7.005777 3.438876 1.095792 2.180160 7.395646 5.593696 5.013444 7.912224 5.604903 8.263266 7.836057 5.157311 7.264286 5.014150 2.504495 8.383264 5.934941 7.564441 4.346844 0.000000 7.403425 6.226983 8.027180 7.645918 6.578548 7.118582 8.277814 5.464496 8.424264 6.352516 3.937148 8.256255 9.334531 7.720253 7.279982 3.442708 3.444060 9.841461 8.325288 9.380863 2.180474 2.182515 1.095703 9.028589 5.940011 5.918431 9.322557 5.727731 9.059471 9.908544 7.037308 7.433007 4.347526 4.349245 10.750715 8.161919 9.992925 2.512972 2.513471 0.000000 C21H17NO 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 0 282.2307999999998 AuxInfo=1/0/N:23,20,21,22,18,19,12,15,16,17,13,14,9,10,8,11,7,4,5,3,6,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:40O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s4;s5;s8;s9;s7;s7;s10s12;s11;s11;s13;s14;s18s19;s16;s17;s21s22;s3;s8;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3715123 0.1858801 0.1564342 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= 14878 NPrTT= 76779 LenC2= 13146 LenP2D= 42001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.92D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.822434423567 -938.740568454334 0.081865969233 -939.035481032615 -0.294912578281 -939.081018249952 -0.045537217337 -939.172130743779 -0.091112493827 -939.177627066858 -0.005496323079 -939.178270586595 -0.000643519737 -939.178458878524 -0.000188291929 -939.178464129435 -0.000005250911 -939.178452606287 0.000011523148 -939.178460197715 -0.000007591428 -939.178457479201 0.000002718513 -939.178460840069 -0.000003360868 -939.178460891402 -0.000000051333 -939.178460895445 -0.000000004043 -939.178460895529 -0.000000000084 -939.178460895559 -0.000000000030 -939.178460895607 -0.000000000048 -939.178460896 18 9.343154395749e+02 -5.694180331793e+03 2.065034100948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.79D+02 7.13D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.11D+02 1.97D+00. 120 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.10D-01 5.73D-02. 120 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.99D-04 8.55D-04. 93 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 5.02D-08 2.04D-05. 14 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 6.68D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.72D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 590 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.531 -32.073 209.738 11.770 -4.054 190.424 483.360 -87.311 389.371 37.682 -23.228 402.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6285.600S Mon Dec 4 11:35:10 2017 -18.74688 -14.05119 -10.00681 -9.95380 -9.94758 -9.93141 -9.92239 -9.92132 -9.91997 -9.91411 -9.91379 -9.91353 -9.91213 -9.91183 -9.91055 -9.91025 -9.90843 -9.90780 -9.90599 -9.90567 -9.90531 -9.90411 -9.90382 -0.96199 -0.89078 -0.79208 -0.78010 -0.77418 -0.73913 -0.70619 -0.68197 -0.67917 -0.67514 -0.67276 -0.64657 -0.62521 -0.56461 -0.55948 -0.55112 -0.54558 -0.53647 -0.52423 -0.50999 -0.47904 -0.46720 -0.45459 -0.44595 -0.43200 -0.41868 -0.41125 -0.41036 -0.40772 -0.39993 -0.39385 -0.38965 -0.37776 -0.37760 -0.37270 -0.36729 -0.36184 -0.35123 -0.34170 -0.33246 -0.32961 -0.32267 -0.31796 -0.31260 -0.30975 -0.30355 -0.30005 -0.29516 -0.26946 -0.23533 -0.23111 -0.22792 -0.22550 -0.22432 -0.20844 -0.19380 -0.05597 -0.04629 -0.04451 -0.04186 -0.03807 -0.03587 -0.01092 0.07789 0.08242 0.08677 0.09248 0.09510 0.09741 0.09923 0.10652 0.11605 0.12326 0.12734 0.13225 0.13332 0.13608 0.13894 0.13935 0.14346 0.15063 0.15224 0.15953 0.16903 0.17439 0.17755 0.18385 0.19179 0.20132 0.20589 0.21509 0.22718 0.23080 0.23251 0.23647 0.24691 0.25097 0.25650 0.26417 0.26794 0.27184 0.27740 0.28059 0.28698 0.29059 0.29898 0.30544 0.31042 0.31224 0.32020 0.32421 0.32889 0.33886 0.34060 0.34426 0.34936 0.35322 0.35766 0.36149 0.36387 0.36862 0.37215 0.37807 0.38129 0.38551 0.38762 0.39361 0.40198 0.40392 0.40586 0.41105 0.41805 0.41938 0.42496 0.42985 0.43520 0.43856 0.44009 0.44800 0.46013 0.46673 0.47260 0.48519 0.48667 0.49468 0.50318 0.51209 0.51221 0.52509 0.53200 0.54210 0.54588 0.55669 0.58811 0.59787 0.60636 0.61409 0.62005 0.62110 0.62932 0.63476 0.64178 0.65282 0.65916 0.67687 0.68464 0.69649 0.69806 0.70558 0.71645 0.73229 0.76194 0.77701 0.78567 0.81171 0.83459 0.84293 0.87449 0.88858 0.90762 0.90831 0.91746 0.91945 0.92425 0.93800 0.94676 0.96509 0.97777 0.98655 1.00391 1.01039 1.01654 1.02530 1.03944 1.04863 1.08062 1.08737 1.11239 1.12530 1.13951 1.16274 1.16753 1.18584 1.19582 1.20639 1.22128 1.26682 1.28462 1.30536 1.33019 1.36017 1.38322 1.45956 1.47244 1.49501 1.50571 1.56800 1.71879 22.27651 22.31224 22.38810 22.47246 22.52568 22.53463 22.55174 22.55645 22.56783 22.58648 22.61121 22.65155 22.65200 22.67172 22.67529 22.68475 22.69125 22.72513 22.77420 22.78109 22.79103 31.53987 41.56292 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 40 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 H H -0.215961 -0.213384 -0.458257 0.233523 0.253215 0.109107 0.496696 -0.584614 -0.398153 -0.337112 0.516314 -0.255858 -0.401462 -0.377935 -0.224879 -0.453077 -0.351455 -0.232772 -0.238639 -0.242314 -0.218270 -0.229198 -0.241791 0.270050 0.233057 0.266270 0.253680 0.255685 0.228856 0.238911 0.248079 0.226162 0.230677 0.249339 0.225903 0.225604 0.228174 0.227086 0.228837 0.229904 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 O N C C C C C C C C C C C C C C C C C C C C C -0.215961 -0.213384 -0.188207 0.233523 0.253215 0.109107 0.496696 -0.085287 -0.144473 -0.081427 0.516314 -0.027002 -0.162551 -0.129856 0.001283 -0.222400 -0.102116 -0.006868 -0.013035 -0.014141 0.008816 -0.000361 -0.011887 0.00000 -4.77040724e-01 7.56685787e-01 -7.41856511e-01 2.68531276e+02 -3.20732278e+01 2.09737761e+02 1.17702614e+01 -4.05389216e+00 1.90424202e+02 -14.7775 -6.9903 -0.0004 0.0003 0.0006 4.2180 11.5483 19.8981 21.5231 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.7319 19.7221 21.4281 37.1224 57.5525 67.9765 112.2309 139.4634 168.3087 207.4218 239.9212 252.2642 256.3193 301.2060 323.1271 378.4024 402.7820 403.2088 432.6516 458.4335 474.9897 486.5370 495.2880 547.6381 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