Gaussian 09 GINC-KIMIK2035 CBGUSER 000207709 EM64L-G09RevD.01 13-Nov-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 244.1613999999999 0 1 AuxInfo=1/0/N:19,18,16,15,6,7,17,8,9,13,14,11,12,10,5,4,2,1,3/E:(5,6)(8,9)/CRV:1.2,2.2,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OO1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s3s11;s11;s5s13;s12;s14s15;s3;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s5;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13068.inp" -scrdir="/scratch/" chk=000207709.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 000207709 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 19 8 9 10 12 17 6 7 10 14 31 32 8 20 21 9 22 23 24 25 26 27 11 12 13 15 14 28 16 16 29 30 18 33 34 19 35 1.4432 1.4429 1.2224 1.395 1.461 1.4881 1.4909 1.4072 1.4164 1.0105 1.0109 1.5381 1.1107 1.1143 1.5383 1.1122 1.1154 1.1035 1.1083 1.1039 1.1045 1.5008 1.4041 1.3936 1.4018 1.4125 1.0893 1.4144 1.3909 1.0905 1.0883 1.4431 1.1149 1.1122 1.2048 1.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 6 6 7 14 14 31 4 4 4 8 8 20 4 4 4 9 9 22 1 1 1 6 6 24 1 1 1 7 7 26 2 2 4 10 10 12 3 3 11 11 11 14 5 5 13 12 12 16 14 14 15 3 3 3 18 18 33 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 9 17 7 10 10 31 32 32 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 11 11 12 13 13 11 15 15 14 28 28 13 16 16 16 29 29 15 30 30 18 33 34 33 34 34 113.3814 114.7254 112.0732 121.0617 117.4222 116.0268 116.0421 111.751 109.6199 111.063 107.7287 111.1941 110.3184 106.8259 110.3929 107.8285 109.586 110.7243 110.7721 107.4442 109.8566 102.3161 109.5492 112.6772 111.762 110.2578 111.0447 108.9263 102.1542 111.8726 112.2882 110.1052 120.7461 122.2866 116.8358 119.8399 120.5515 119.5915 120.0327 118.4264 121.342 119.5475 119.8874 120.5647 119.7018 119.8923 120.2467 119.2687 119.3343 121.3968 120.0022 120.1585 119.8381 111.2078 109.3372 100.7213 112.3053 112.3925 110.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 A62 A63 17 18 17 18 18 19 18 19 19 35 19 35 5 30 5 30 -1 -1 -2 -2 179.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.215 180.1095 179.7586 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 9 9 9 8 8 8 17 17 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 31 31 32 32 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 4 4 10 10 13 13 10 10 12 12 3 3 11 11 11 11 28 28 5 5 13 13 12 12 29 29 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 9 9 9 12 12 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 24 25 7 26 27 11 15 18 33 34 8 20 21 8 20 21 9 22 23 9 22 23 2 11 2 11 13 16 13 16 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 12 13 12 13 3 15 3 15 14 28 14 28 16 29 16 29 5 16 5 16 15 30 15 30 14 30 14 30 -58.9231 -178.8182 64.2066 56.9384 -66.6974 176.8427 -83.2026 101.852 -73.4048 51.1799 167.2973 -55.7964 -179.0661 64.2685 89.7321 -33.5376 -150.2029 53.6522 -67.4215 175.92 -93.2402 145.6861 29.0276 -160.6569 23.4184 -16.8783 167.197 159.3989 -25.1754 25.1637 -159.4106 56.978 170.3493 -64.8409 -179.8295 -66.4582 58.3516 -61.4936 51.8777 176.6875 -52.764 69.1704 -166.4368 66.5696 -171.4959 -47.1032 -174.332 -52.3976 71.9952 86.9252 -91.5628 -97.218 84.294 6.9958 -178.2092 -174.5016 0.2934 178.4704 -1.7542 -0.0213 179.7541 174.4063 -5.4032 -0.47 179.7205 175.3401 -0.0691 -4.4338 -179.843 -175.5094 4.0939 -0.109 179.4944 0.3727 -179.232 -179.8219 0.5735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9774 LenP2D= 32027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.51D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00522 0.00581 0.00887 0.00995 0.01087 0.01475 0.01623 0.01666 0.01802 0.01900 0.01992 0.02007 0.02038 0.02057 0.02110 0.02146 0.02238 0.02971 0.03237 0.03300 0.03502 0.04172 0.04702 0.04883 0.05107 0.05451 0.05759 0.06240 0.06310 0.07667 0.07976 0.08771 0.08842 0.08902 0.09006 0.10176 0.10854 0.11023 0.11581 0.11786 0.13170 0.15803 0.15920 0.15994 0.16001 0.16009 0.16026 0.16330 0.16616 0.16797 0.22395 0.22781 0.23189 0.23360 0.23734 0.24459 0.24655 0.24970 0.24994 0.25802 0.27469 0.28488 0.28918 0.31734 0.31983 0.32057 0.32136 0.32236 0.32351 0.32388 0.32474 0.32775 0.33146 0.33226 0.33342 0.33413 0.34742 0.34825 0.34986 0.35011 0.36505 0.37964 0.38498 0.38753 0.41220 0.41491 0.41812 0.42502 0.43704 0.44603 0.45354 0.45853 0.46062 0.46823 0.47919 0.49880 0.84348 1.01640 RFO step: Lambda=-3.95558173D-08. 1 2 3 0.00167343 0.00000111 0.00000000 0.00000046 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.78442 2.78814 2.41327 2.69324 2.83361 2.79731 2.79897 2.62157 2.63960 1.91876 1.91880 2.91964 2.08128 2.09320 2.91460 2.09173 2.08408 2.08325 2.09999 2.09925 2.08290 2.85919 2.68045 2.66748 2.66709 2.69120 2.07309 2.69469 2.66028 2.06782 2.07241 2.77988 2.09256 2.08491 2.33069 2.03108 1.92366 2.00399 1.98396 2.17955 2.08940 2.10681 2.11038 2.06299 1.90600 1.91856 1.90149 1.92850 1.90928 1.89977 1.91171 1.89846 1.88538 1.91633 1.93785 1.91346 1.93645 1.84059 1.92197 1.93778 1.91063 1.91555 1.93825 1.91607 1.84006 1.91447 1.94036 1.91340 2.12886 2.10900 2.04522 2.08172 2.10954 2.09041 2.09088 2.09752 2.09207 2.10885 2.08389 2.09036 2.10564 2.10716 2.07036 2.10204 2.07131 2.10982 2.10247 2.08933 2.09137 1.97491 1.89720 1.81069 1.94014 1.92855 1.90735 3.14689 3.14354 3.13955 3.13374 -1.03463 -3.13422 1.08349 1.02736 -1.09281 3.13072 -1.53258 1.68821 -1.23505 0.92926 2.95757 -0.95961 -3.07801 1.12483 1.91778 -0.20062 -2.28096 0.95480 -1.13978 3.06762 -1.93756 2.25104 0.17525 -2.90981 0.24703 -0.04719 3.10965 3.11263 -0.03652 0.05574 -3.09342 0.98361 3.02446 -1.14115 3.09597 -1.14637 0.97121 -1.09601 0.94484 3.06242 -0.96991 1.15119 -3.01286 1.11371 -3.04837 -0.92924 -3.05067 -0.92956 1.18957 1.29857 -1.78371 -1.85809 1.34282 0.13058 -3.08996 -3.06966 -0.00702 3.07353 -0.05392 -0.00845 -3.13591 3.07352 -0.06244 0.01118 -3.12477 -3.12956 0.01944 -0.00215 -3.13634 3.13375 -0.00402 -0.01525 3.13016 0.00012 3.13789 3.13595 -0.00947 0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 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 0.00003 0.00003 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 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 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 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00005 0.00001 -0.00004 0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00005 -0.00008 -0.00004 -0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00006 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00002 0.00006 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00004 0.00001 0.00007 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00009 -0.00012 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00015 0.00008 -0.00011 -0.00004 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0.00028 0.00018 0.00013 0.00003 0.00022 0.00012 0.00002 -0.00008 -0.00015 0.00002 -0.00005 0.00012 0.00002 0.00011 -0.00015 -0.00006 0.00014 0.00004 0.00024 0.00014 2.78445 2.78814 2.41324 2.69329 2.83355 2.79727 2.79893 2.62152 2.63958 1.91877 1.91880 2.91964 2.08129 2.09320 2.91462 2.09172 2.08409 2.08324 2.09999 2.09927 2.08289 2.85925 2.68044 2.66747 2.66710 2.69121 2.07308 2.69470 2.66030 2.06782 2.07241 2.77994 2.09255 2.08492 2.33070 2.03110 1.92368 2.00397 1.98394 2.17959 2.08942 2.10681 2.11037 2.06300 1.90599 1.91855 1.90147 1.92853 1.90928 1.89978 1.91169 1.89845 1.88536 1.91637 1.93788 1.91344 1.93641 1.84060 1.92205 1.93775 1.91060 1.91557 1.93827 1.91610 1.84006 1.91444 1.94033 1.91341 2.12889 2.10909 2.04511 2.08174 2.10952 2.09041 2.09094 2.09747 2.09208 2.10884 2.08388 2.09038 2.10564 2.10715 2.07037 2.10202 2.07131 2.10984 2.10247 2.08933 2.09138 1.97485 1.89735 1.81076 1.94004 1.92852 1.90734 3.14691 3.14374 3.13965 3.13370 -1.03458 -3.13413 1.08351 1.02729 -1.09288 3.13063 -1.53209 1.68851 -1.23553 0.92872 2.95712 -0.95974 -3.07817 1.12469 1.91787 -0.20056 -2.28088 0.95487 -1.13974 3.06770 -1.93770 2.25087 0.17513 -2.91003 0.24600 -0.04719 3.10885 3.11269 -0.03663 0.05580 -3.09352 0.98366 3.02448 -1.14115 3.09602 -1.14634 0.97122 -1.09593 0.94489 3.06245 -0.96988 1.15126 -3.01282 1.11374 -3.04831 -0.92920 -3.05062 -0.92948 1.18963 1.30013 -1.78230 -1.85573 1.34503 0.13009 -3.09026 -3.07001 -0.00718 3.07381 -0.05374 -0.00832 -3.13587 3.07374 -0.06232 0.01120 -3.12485 -3.12971 0.01946 -0.00220 -3.13622 3.13376 -0.00392 -0.01541 3.13010 0.00026 3.13793 3.13619 -0.00932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.006136 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.856528e-08 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 19 8 9 10 12 17 6 7 10 14 31 32 8 20 21 9 22 23 24 25 26 27 11 12 13 15 14 28 16 16 29 30 18 33 34 19 35 1.4735 1.4754 1.277 1.4252 1.4995 1.4803 1.4812 1.3873 1.3968 1.0154 1.0154 1.545 1.1014 1.1077 1.5423 1.1069 1.1029 1.1024 1.1113 1.1109 1.1022 1.513 1.4184 1.4116 1.4114 1.4241 1.097 1.426 1.4078 1.0942 1.0967 1.4711 1.1073 1.1033 1.2333 1.0748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 6 6 7 14 14 31 4 4 4 8 8 20 4 4 4 9 9 22 1 1 1 6 6 24 1 1 1 7 7 26 2 2 4 10 10 12 3 3 11 11 11 14 5 5 13 12 12 16 14 14 15 3 3 3 18 18 33 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 9 17 7 10 10 31 32 32 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 11 11 12 13 13 11 15 15 14 28 28 13 16 16 16 29 29 15 30 30 18 33 34 33 34 34 110.2174 114.8204 113.6723 124.879 119.7136 120.7112 120.9158 118.2009 109.2057 109.9256 108.9474 110.4949 109.3938 108.8488 109.5328 108.7736 108.0243 109.7977 111.0305 109.6334 110.9504 105.4581 110.1207 111.0265 109.4713 109.7529 111.0538 109.7829 105.4276 109.6908 111.1747 109.6298 121.9747 120.837 117.1825 119.2739 120.8677 119.7714 119.7985 120.1792 119.8668 120.8282 119.3978 119.769 120.6443 120.7316 118.6228 120.4378 118.6775 120.8839 120.4628 119.7099 119.8269 113.1539 108.7016 103.7447 111.1617 110.4978 109.283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 A61 A62 17 18 17 18 19 18 19 35 19 5 30 5 -1 -1 -2 180.3037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1116 179.8832 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 9 9 9 8 8 8 17 17 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 31 31 32 32 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 4 4 10 10 13 13 10 10 12 12 3 3 11 11 11 11 28 28 5 5 13 13 12 12 29 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 9 9 9 12 12 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 6 24 25 7 26 27 11 15 18 33 34 8 20 21 8 20 21 9 22 23 9 22 23 2 11 2 11 13 16 13 16 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 12 13 12 13 3 15 3 15 14 28 14 28 16 29 16 29 5 16 5 16 15 30 15 30 14 30 14 -59.2798 -179.5777 62.0792 58.8633 -62.6132 179.3773 -87.8104 96.7276 -70.763 53.2428 169.4565 -54.9818 -176.3572 64.4482 109.8807 -11.4948 -130.6893 54.7062 -65.3048 175.7615 -111.0139 128.9751 10.0413 -166.7198 14.1539 -2.704 178.1698 178.3404 -2.0926 3.1934 -177.2396 56.3565 173.2886 -65.3831 177.3859 -65.682 55.6463 -62.7969 54.1352 175.4635 -55.572 65.9585 -172.6242 63.8106 -174.659 -53.2416 -174.7904 -53.26 68.1574 74.4026 -102.1989 -106.4607 76.9379 7.4818 -177.0418 -175.8788 -0.4025 176.1005 -3.0895 -0.4842 -179.6742 176.0997 -3.5774 0.6407 -179.0364 -179.3104 1.1137 -0.1233 -179.6993 179.5504 -0.2306 -0.874 179.345 0.007 179.7877 179.6769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,15,6,7,17,8,9,13,14,11,12,10,5,4,2,1,3/E:(5,6)(8,9)/CRV:1.2,2.2,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OO1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s3s11;s11;s5s13;s12;s14s15;s3;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s5;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.495868 0.000000 4.236342 3.412735 0.000000 2.850348 2.287613 3.527248 0.000000 7.921554 5.660588 5.586548 5.598066 0.000000 2.440670 3.618720 3.556385 1.488081 5.596129 0.000000 2.458138 2.754235 4.426301 1.490894 7.040563 2.470746 0.000000 1.443235 4.234777 3.293431 2.473334 6.731532 1.538143 2.887180 0.000000 1.442879 3.583989 4.241834 2.487479 7.968402 2.883033 1.538322 2.411978 0.000000 3.868126 1.222353 2.854710 1.407217 4.959765 2.521019 2.476990 3.315449 3.316424 0.000000 4.700499 2.388772 2.424517 2.477769 3.715553 2.902097 3.831602 3.722682 4.501901 1.500768 0.000000 4.879161 3.248398 1.395019 3.388193 4.197580 3.454790 4.622155 3.761787 4.871527 2.514130 1.404106 0.000000 5.763055 3.281348 3.691546 3.287558 2.446199 3.608836 4.702513 4.732681 5.618646 2.514087 1.393593 2.417882 0.000000 6.787588 4.551502 4.175281 4.567749 1.416407 4.601646 6.023824 5.590099 6.809921 3.807229 2.424589 2.783526 1.412479 0.000000 6.054632 4.529607 2.402699 4.645627 3.719788 4.489248 5.961923 4.799134 6.205652 3.812892 2.446261 1.401813 2.821471 2.429541 0.000000 6.909210 5.057728 3.671529 5.122275 2.450247 4.972429 6.555116 5.614856 7.056132 4.312502 2.812222 2.409602 2.451214 1.414432 1.390896 0.000000 4.891647 3.296859 1.461040 4.186895 6.429962 4.615209 4.780530 4.299768 4.525487 3.275901 3.192957 2.405355 4.466547 5.028043 3.331702 4.562986 0.000000 6.272313 4.405773 2.396391 5.495861 6.642430 5.861990 6.189909 5.576101 5.965049 4.447977 4.023020 3.004865 5.073416 5.301490 3.373371 4.571131 1.443116 0.000000 7.442654 5.452633 3.454680 6.630559 7.042042 6.959791 7.376330 6.692609 7.168044 5.524809 4.935395 3.861348 5.808465 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0.34873 0.45987 0.16688 1.13242 0.85925 0.96750 0.85304 1.19046 1.15589 1.06796 0.41003 0.38507 0.21955 1.13229 0.85940 0.93662 0.92237 1.08274 1.19988 1.16563 0.27923 0.37343 0.34995 1.15933 0.83093 0.83172 0.71202 1.01744 1.07221 0.95161 0.22707 0.23993 0.08371 1.15918 0.83118 0.82687 0.78749 0.94936 1.06970 1.10102 0.19751 0.33749 0.38358 1.17431 0.81419 0.73360 0.63471 0.93175 0.93577 0.77170 0.13430 0.18029 0.07398 1.17430 0.81422 0.73255 0.62789 0.79674 0.92761 0.91707 0.05191 0.18213 0.16225 1.17437 0.81416 0.74688 0.60611 0.77512 0.94663 0.88247 0.06027 0.17511 0.14322 1.17438 0.81417 0.74851 0.58636 0.92886 0.94729 0.72426 0.14959 0.18696 0.04849 1.17445 0.81387 0.78771 0.28850 0.84202 0.80249 0.87688 0.14150 0.10546 0.08209 1.17427 0.81378 0.75316 0.40194 0.91550 0.87714 0.84750 -0.06822 0.01008 0.04432 1.17432 0.81384 0.76051 0.34732 0.78159 0.88958 0.90414 -0.01104 0.08120 0.09219 1.17426 0.81402 0.74175 0.56159 0.89732 0.89387 0.86576 0.13593 0.24806 0.21894 1.17442 0.81407 0.76800 0.32072 0.83632 0.86806 0.86052 -0.01874 -0.05791 0.00788 1.17436 0.81397 0.75411 0.53134 0.90638 0.88083 0.84285 0.02771 0.18324 0.20198 1.17429 0.81412 0.74545 0.54259 0.91965 0.87110 0.85766 0.16722 0.12100 0.17769 1.17433 0.81410 0.74494 0.67177 0.95427 0.82978 0.84702 0.18172 0.07611 0.13557 1.17453 0.81391 0.76397 0.21859 0.83266 0.92937 0.80561 0.08052 -0.05446 0.15550 1.17449 0.81403 0.74167 0.54625 0.84090 0.95635 0.79216 0.22999 0.17988 0.23837 0.50693 0.24783 0.50966 0.26363 0.51014 0.26243 0.50082 0.24601 0.51541 0.26869 0.50905 0.23887 0.51646 0.27867 0.51442 0.26263 0.51653 0.23055 0.51271 0.23115 0.51796 0.25114 0.50511 0.20645 0.50473 0.20559 0.50044 0.22645 0.50634 0.26358 0.51828 0.19215 3.3096 -0.3320 0.8919 3.4437 -95.0435 -102.6625 -116.8399 0.0675 7.8018 5.3930 9.8052 2.1861 -11.9913 0.0675 7.8018 5.3930 151.7094 27.9092 -41.3678 21.4640 7.0802 -37.3376 -0.9208 -3.8206 -23.8095 9.5168 -2668.2253 -2244.0704 -922.7453 -445.3763 -95.3507 -216.7411 -28.1612 -286.9395 -66.7557 -974.9124 -649.6353 -582.3220 86.3281 -67.0270 -57.9763 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 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,15,6,7,17,8,9,13,14,11,12,10,5,4,2,1,3/E:(5,6)(8,9)/CRV:1.2,2.2,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OO1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s3s11;s11;s5s13;s12;s14s15;s3;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s5;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768433 0.000000 5.106889 3.273723 0.000000 2.874660 2.330599 3.659485 0.000000 7.976591 5.762258 5.666009 5.593959 0.000000 2.487180 3.698252 3.992913 1.480273 5.504708 0.000000 2.488106 2.805601 4.678088 1.481152 6.970586 2.479038 0.000000 1.473451 4.477293 4.157984 2.466361 6.820182 1.545006 2.893163 0.000000 1.475423 3.798630 4.813844 2.469859 8.023932 2.896177 1.542338 2.418780 0.000000 4.078789 1.277049 2.872574 1.387276 4.994029 2.542511 2.480988 3.505966 3.467987 0.000000 4.980662 2.429187 2.460157 2.476183 3.742074 2.944802 3.852028 4.002391 4.699161 1.513016 0.000000 5.466208 3.192215 1.425200 3.462180 4.242517 3.716310 4.763793 4.357689 5.265831 2.529822 1.418432 0.000000 5.831532 3.405085 3.748195 3.249243 2.450930 3.483513 4.633317 4.810276 5.681168 2.544257 1.411569 2.448028 0.000000 6.964299 4.654936 4.269283 4.577096 1.396814 4.568222 6.006478 5.782586 6.951184 3.855361 2.465970 2.845723 1.424121 0.000000 6.635849 4.488392 2.458760 4.710207 3.737653 4.724054 6.088727 5.384078 6.593051 3.827806 2.449031 1.411363 2.822186 2.459802 0.000000 7.299481 5.084118 3.747814 5.162214 2.453605 5.082346 6.613420 6.013011 7.327717 4.342649 2.830976 2.446801 2.450945 1.425969 1.407762 0.000000 5.951613 3.198285 1.499480 4.404708 6.490641 5.109142 5.150356 5.273955 5.322998 3.388978 3.294594 2.464508 4.567701 5.128216 3.371993 4.622308 0.000000 7.366970 4.357810 2.479333 5.714387 6.678155 6.348025 6.559428 6.581108 6.790105 4.580883 4.139902 3.084096 5.179670 5.394094 3.418719 4.620792 1.471051 0.000000 8.569259 5.448098 3.573282 6.865085 7.077313 7.454927 7.759536 7.724721 8.021622 5.684087 5.077562 3.970286 5.934741 5.902993 3.916033 4.973792 2.704389 1.233348 0.000000 3.439942 3.927760 3.617252 2.124959 4.642950 1.101369 3.423421 2.188975 3.880320 2.659814 2.444207 3.076188 2.822591 3.683971 3.856041 4.112422 4.899010 5.966755 6.979697 0.000000 2.760909 4.395913 5.072182 2.117297 5.706525 1.107675 2.763904 2.179572 3.314848 3.298698 3.724817 4.665527 3.929524 5.000010 5.576223 5.720535 6.162727 7.389530 8.481241 1.796726 0.000000 2.775607 3.632853 5.648828 2.115253 7.179265 2.768097 1.106896 3.325608 2.181855 3.242551 4.500650 5.567329 5.010576 6.386455 6.814812 7.165122 6.194864 7.575281 8.756719 3.769052 2.591647 0.000000 3.445347 2.308087 4.785798 2.102608 7.238219 3.407959 1.102850 3.866065 2.194520 2.522557 4.028689 4.928155 4.859455 6.258295 6.295692 6.858818 4.936736 6.309233 7.489154 4.216413 3.760168 1.806055 0.000000 2.062099 5.521086 4.900888 3.429702 7.134836 2.196494 3.876541 1.102410 3.342669 4.471654 4.750822 5.025737 5.389415 6.199527 5.857977 6.391481 6.138535 7.364468 8.455315 2.580677 2.493846 4.118033 4.902402 0.000000 2.128967 4.289539 3.330108 2.757368 6.890427 2.183248 3.300533 1.111268 2.692365 3.419719 3.797428 3.812213 4.831538 5.711582 4.849167 5.698575 4.438707 5.717045 6.850492 2.497387 3.095973 4.005229 4.071837 1.810603 0.000000 2.126119 3.565138 4.146998 2.769470 8.123575 3.311658 2.183450 2.692067 1.110874 3.390546 4.554270 4.857878 5.731122 6.931373 6.204535 7.114877 4.506415 5.970686 7.200270 4.102873 4.003495 3.098212 2.492543 3.674065 2.486219 0.000000 2.063250 4.574254 5.834989 3.432676 9.016291 3.876220 2.195866 3.341744 1.102224 4.420491 5.734493 6.335350 6.676989 7.984090 7.678818 8.408119 6.211858 7.682329 8.915180 4.911062 4.100571 2.494165 2.605149 4.115814 3.676481 1.808761 0.000000 5.860779 3.537822 4.628386 3.208658 2.692351 3.528317 4.431685 5.012401 5.670193 2.748473 2.171695 3.439273 1.097030 2.187002 3.919195 3.448187 5.366593 6.080144 6.871000 3.093556 3.692423 4.588511 4.649183 5.591578 5.247120 5.905095 6.572974 0.000000 7.204834 5.256674 2.667696 5.551369 4.631513 5.511551 6.869332 5.941521 7.197665 4.689992 3.432281 2.161373 3.916213 3.456876 1.094242 2.181873 3.444916 3.169783 3.449568 4.658484 6.424395 7.666423 7.065636 6.355494 5.256492 6.684935 8.276092 5.013173 0.000000 8.282449 6.154981 4.628517 6.237194 2.694738 6.064560 7.696625 6.945715 8.380430 5.439166 3.927636 3.438124 3.447139 2.187729 2.172613 1.096670 5.451312 5.221148 5.348746 5.044886 6.658603 8.227662 7.955382 7.226027 6.613966 8.153382 9.467502 4.358853 2.514947 0.000000 8.834770 6.652224 6.246558 6.533028 1.015367 6.369970 7.936178 7.612503 8.935622 5.902886 4.565631 4.840502 3.373100 2.104928 4.066655 2.667764 7.062205 7.074389 7.322599 5.440445 6.591627 8.168074 8.210010 7.857787 7.626635 8.990584 9.949129 3.704394 4.792932 2.476525 0.000000 8.030070 5.839451 6.248635 5.594264 1.015383 5.562322 6.870739 6.987499 8.043946 5.104401 4.071957 4.842829 2.668606 2.107007 4.561606 3.376667 7.035581 7.341319 7.810492 4.830652 5.592551 6.938047 7.125298 7.315476 7.196578 8.262360 8.972885 2.477566 5.523565 3.706649 1.742523 0.000000 5.884483 2.319237 2.130593 4.000550 6.316362 4.978375 4.637793 5.352638 5.054752 2.844208 3.038259 2.676896 4.260421 5.016809 3.750898 4.793347 1.107334 2.136886 3.271173 4.890018 5.948073 5.647634 4.243172 6.318527 4.685191 4.341424 5.887604 4.896961 4.083282 5.708792 6.981470 6.728537 0.000000 5.769529 3.691214 2.061995 4.724719 7.489829 5.398559 5.230496 5.264122 5.106984 3.939156 4.115489 3.334159 5.469339 6.109456 4.282879 5.594714 1.103289 2.125533 3.257165 5.340494 6.472453 6.325196 5.015130 6.127636 4.334839 4.143132 5.899240 6.216372 4.240684 6.413599 8.078927 8.017220 1.802868 0.000000 9.624665 6.438012 4.586445 7.887887 7.572924 8.449103 8.811996 8.743145 9.095378 6.681582 5.982498 4.868473 6.708690 6.506644 4.584140 5.494134 3.779157 2.308132 1.074801 7.915040 9.461753 9.795732 8.527928 9.437208 7.865146 8.273047 9.989501 7.654898 4.003096 5.682170 7.695237 8.346498 4.302289 4.289950 0.000000 0.4775539 0.2773151 0.2093008 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9667 LenP2D= 31411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.22D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.737048130281 -876.715788714608 0.021259415674 -876.902323971865 -0.186535257257 -876.942626454009 -0.040302482144 -877.024891980784 -0.082265526775 -877.028312145068 -0.003420164285 -877.029081970924 -0.000769825856 -877.029306850564 -0.000224879640 -877.029334904760 -0.000028054195 -877.029330832982 0.000004071778 -877.029330428147 0.000000404835 -877.029331214604 -0.000000786457 -877.029331273919 -0.000000059315 -877.029331308642 -0.000000034723 -877.029331313563 -0.000000004920 -877.029331313656 -0.000000000094 -877.029331313673 -0.000000000016 -877.029331313716 -0.000000000043 -877.029331314 18 8.736400501612e+02 -4.962446132691e+03 1.754327836313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30208671e+00 -1.30605337e-01 3.50908400e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017837401 -0.009920279 0.007374824 -0.005582704 0.030077500 -0.066113828 -0.011273468 -0.007659669 0.009701085 -0.005373187 0.010708907 0.007203218 -0.005646093 0.008155246 -0.006218191 0.009601958 -0.007037664 0.005726163 0.005158091 -0.007375394 -0.013711892 -0.000093616 0.000275858 0.009325661 -0.005967783 -0.004024531 -0.003238797 0.000325338 -0.035477332 0.051346543 -0.004379343 -0.001191264 -0.000180464 0.006140306 0.000823428 0.006633259 0.005802590 -0.000707429 0.000327813 0.013669677 -0.010445457 0.004999547 -0.003256722 0.003730130 0.000406007 0.006715848 -0.001043198 0.001271568 -0.019075405 -0.008768138 -0.008405244 -0.018718806 -0.029887970 -0.009630984 0.009349288 0.018829554 0.002664190 -0.003977707 0.000391313 -0.004834720 -0.001975278 0.004669469 -0.000321863 -0.001096284 0.004017635 0.001990370 0.001001095 0.000079043 0.008489947 0.006931876 0.001725693 0.002323342 0.005033714 -0.000224987 0.001158305 0.002447304 0.004183314 -0.005136777 0.003004371 0.002231275 -0.007374130 0.001445153 -0.003875522 -0.001764350 -0.001458014 0.001219182 0.001207450 0.004423598 0.001131181 0.003199482 0.006577491 0.004818215 0.008689815 0.000816317 -0.009993492 -0.005826677 -0.002518624 0.004718906 0.002234481 0.004137814 0.005210275 -0.007624991 0.015648605 0.030636201 0.004109838 0.066113828 0.012242052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.049207716603 -877.049217881581 -0.000010164978 -877.049217018333 0.000000863248 -877.049218022453 -0.000001004119 -877.049218053816 -0.000000031363 -877.049218059004 -0.000000005189 -877.049218059504 -0.000000000499 -877.049218059565 -0.000000000062 -877.049218059570 -0.000000000005 -877.049218060 9 8.727688871068e+02 -4.891083477698e+03 1.719325446061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.11364 -0.01051 0.00193 -0.01010 -0.12947 0.01837 0.00139 -0.01077 0.00041 0.00060 -0.00187 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85935 0.95050 0.90073 1.16990 1.24140 0.98806 0.37887 0.42449 0.19912 1.13252 0.85919 0.96910 0.87908 1.19313 1.14132 1.04077 0.42718 0.39369 0.26144 1.13238 0.85935 0.94468 0.91682 1.08796 1.16905 1.15498 0.31329 0.35814 0.35561 1.15924 0.83105 0.82580 0.68361 1.04492 1.05394 0.96928 0.26082 0.19315 0.10698 1.15902 0.83143 0.80921 0.75777 0.98024 1.04687 1.13043 0.23757 0.32280 0.43229 1.17430 0.81420 0.73521 0.62704 0.92457 0.93614 0.78429 0.10304 0.18443 0.07577 1.17428 0.81422 0.73408 0.62018 0.81075 0.93596 0.90379 0.04429 0.19426 0.14159 1.17441 0.81417 0.74573 0.60677 0.78425 0.93112 0.87071 0.05504 0.18749 0.13031 1.17441 0.81418 0.74628 0.60207 0.91591 0.92873 0.74052 0.12733 0.19088 0.05913 1.17451 0.81395 0.78580 0.29880 0.83297 0.80294 0.85426 0.14473 0.08888 0.08410 1.17432 0.81382 0.75057 0.44264 0.90072 0.88453 0.83059 -0.07006 -0.03327 0.07756 1.17437 0.81389 0.75794 0.37683 0.78445 0.87129 0.89241 0.02289 0.06033 0.11867 1.17428 0.81406 0.73956 0.56770 0.88877 0.89876 0.85548 0.16108 0.25017 0.22437 1.17443 0.81410 0.76750 0.30599 0.83545 0.87639 0.84715 -0.04841 -0.12058 0.00774 1.17439 0.81401 0.75422 0.53958 0.89165 0.89313 0.82981 0.03096 0.16582 0.20382 1.17431 0.81415 0.74338 0.55930 0.91111 0.87004 0.85221 0.19387 0.11231 0.19740 1.17438 0.81411 0.74550 0.67146 0.95097 0.82072 0.83760 0.17570 0.08018 0.13499 1.17459 0.81401 0.76504 0.26316 0.83383 0.90107 0.79472 0.06427 -0.03126 0.16954 1.17454 0.81414 0.74010 0.57345 0.84716 0.92239 0.78047 0.22479 0.17901 0.24628 0.50942 0.24071 0.51210 0.26342 0.51208 0.26002 0.50377 0.23563 0.51503 0.26440 0.51041 0.27349 0.51192 0.28013 0.51505 0.26258 0.51395 0.24926 0.51113 0.24156 0.51462 0.26508 0.49548 0.19707 0.49544 0.19637 0.50018 0.21459 0.50926 0.25722 0.49901 0.22500 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.244837 -0.297435 -0.292264 -0.128784 -0.707634 -0.358990 -0.373406 -0.300012 -0.299446 0.119050 0.228581 0.126917 -0.574217 0.540238 -0.297394 -0.428089 -0.405618 0.251036 -0.502303 0.249874 0.224471 0.227896 0.260601 0.220565 0.216099 0.207955 0.222370 0.236785 0.247311 0.220306 0.307448 0.308187 0.285237 0.233521 0.275982 0.00000 1.44445229e+00 -7.52696909e-01 6.68010123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6714 -1.9132 1.6979 4.4747 -94.4013 -102.8339 -115.1027 -5.3751 11.6748 4.0521 9.7114 1.2787 -10.9901 -5.3751 11.6748 4.0521 142.5914 17.6480 -39.2187 52.1748 -1.7523 -14.0494 6.8923 -17.2880 -27.9727 -1.5125 -2728.1759 -2819.4160 -904.8737 -727.3580 13.2864 -406.2192 38.5450 -281.8379 0.3219 -1054.5378 -607.1920 -670.1511 83.5732 -36.6336 -120.4861 0 -877.0492181 3.815E-9 1.708E-5 7.2201795,0.9506764,-8.1708559,-3.99624,8.6799406,3.0126512 C01 [X(C14H16N2O3)] 1.4444523 -0.7526969 0.6680101 @ -0.000005963 -0.000010423 -0.000021882 -0.000000924 0.000017539 0.000005329 -0.000032452 0.000040048 -0.000013468 0.000000854 0.000040616 0.000013717 -0.000018273 0.000003080 0.000025242 -0.000022029 0.000002214 -0.000006957 -0.000010975 -0.000006268 0.000005006 -0.000007039 0.000020019 0.000023930 -0.000018359 -0.000003614 0.000002270 0.000033874 -0.000084753 -0.000027574 -0.000028422 0.000017302 0.000015652 0.000034421 -0.000052233 0.000008380 -0.000007898 -0.000008720 -0.000008501 0.000026498 0.000004808 0.000004565 -0.000024496 0.000026299 0.000008934 0.000007147 -0.000006577 0.000015166 0.000007381 -0.000024757 -0.000002392 -0.000003137 -0.000019228 -0.000018030 0.000017459 0.000009128 -0.000002621 0.000010572 0.000010309 0.000000312 -0.000002820 0.000004476 0.000001174 0.000006152 0.000003100 0.000001894 0.000021653 -0.000006260 -0.000003353 -0.000005386 0.000008008 -0.000010430 0.000003767 0.000003255 -0.000004180 0.000004677 0.000009690 -0.000014059 0.000011426 -0.000004279 -0.000005498 0.000002354 0.000000012 0.000011880 -0.000000685 0.000006053 -0.000005728 -0.000000850 0.000000951 0.000009243 -0.000004886 0.000001446 0.000015330 -0.000002407 -0.000003267 0.000016504 0.000006494 -0.000002345 -0.000008573 -0.000001715 -0.000000522 -0.000016626 0.000003988 0.000004893 -0.000014657 244.1613999999999 AuxInfo=1/0/N:19,18,16,15,6,7,17,8,9,13,14,11,12,10,5,4,2,1,3/E:(5,6)(8,9)/CRV:1.2,2.2,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OO1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s3s11;s11;s5s13;s12;s14s15;s3;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s5;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000207709 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:19,18,16,15,6,7,17,8,9,13,14,11,12,10,5,4,2,1,3/E:(5,6)(8,9)/CRV:1.2,2.2,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OO1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s3s11;s11;s5s13;s12;s14s15;s3;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s5;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13799.inp" -scrdir="/scratch/" chk=000207709-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 000207709 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000151 0.000052 0.087230 0.029246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.963869e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.9399024371 222 520 222 69 69 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 35 35 35 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 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,15,6,7,17,8,9,13,14,11,12,10,5,4,2,1,3/E:(5,6)(8,9)/CRV:1.2,2.2,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OO1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s3s11;s11;s5s13;s12;s14s15;s3;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s5;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768434 0.000000 5.106890 3.273723 0.000000 2.874660 2.330599 3.659484 0.000000 7.976591 5.762258 5.666009 5.593959 0.000000 2.487180 3.698253 3.992913 1.480273 5.504708 0.000000 2.488107 2.805601 4.678088 1.481152 6.970585 2.479038 0.000000 1.473451 4.477293 4.157985 2.466360 6.820182 1.545005 2.893163 0.000000 1.475423 3.798631 4.813845 2.469859 8.023932 2.896177 1.542339 2.418780 0.000000 4.078790 1.277050 2.872574 1.387276 4.994028 2.542512 2.480987 3.505966 3.467987 0.000000 4.980662 2.429187 2.460157 2.476182 3.742073 2.944802 3.852028 4.002391 4.699161 1.513016 0.000000 5.466208 3.192215 1.425200 3.462180 4.242516 3.716309 4.763792 4.357688 5.265831 2.529822 1.418432 0.000000 5.831533 3.405085 3.748195 3.249243 2.450930 3.483514 4.633317 4.810276 5.681168 2.544257 1.411569 2.448028 0.000000 6.964299 4.654936 4.269283 4.577096 1.396814 4.568222 6.006477 5.782586 6.951184 3.855361 2.465970 2.845723 1.424121 0.000000 6.635849 4.488392 2.458760 4.710206 3.737652 4.724054 6.088727 5.384077 6.593051 3.827806 2.449031 1.411363 2.822186 2.459801 0.000000 7.299482 5.084118 3.747814 5.162214 2.453605 5.082347 6.613419 6.013011 7.327717 4.342649 2.830977 2.446801 2.450945 1.425969 1.407762 0.000000 5.951613 3.198285 1.499480 4.404708 6.490641 5.109142 5.150356 5.273955 5.322998 3.388978 3.294594 2.464509 4.567701 5.128217 3.371993 4.622308 0.000000 7.366971 4.357810 2.479334 5.714387 6.678155 6.348026 6.559428 6.581108 6.790106 4.580883 4.139902 3.084096 5.179670 5.394094 3.418720 4.620792 1.471052 0.000000 8.569260 5.448098 3.573282 6.865085 7.077313 7.454927 7.759535 7.724721 8.021622 5.684087 5.077562 3.970287 5.934741 5.902994 3.916034 4.973792 2.704389 1.233348 0.000000 3.439942 3.927760 3.617252 2.124958 4.642950 1.101369 3.423421 2.188975 3.880321 2.659813 2.444206 3.076187 2.822591 3.683971 3.856041 4.112422 4.899010 5.966755 6.979697 0.000000 2.760909 4.395913 5.072182 2.117296 5.706525 1.107675 2.763903 2.179571 3.314848 3.298698 3.724817 4.665527 3.929524 5.000010 5.576222 5.720535 6.162727 7.389530 8.481241 1.796726 0.000000 2.775607 3.632853 5.648829 2.115254 7.179265 2.768097 1.106897 3.325607 2.181855 3.242551 4.500650 5.567329 5.010577 6.386455 6.814812 7.165122 6.194864 7.575282 8.756720 3.769052 2.591647 0.000000 3.445348 2.308087 4.785799 2.102608 7.238218 3.407960 1.102850 3.866065 2.194521 2.522557 4.028689 4.928155 4.859455 6.258294 6.295692 6.858818 4.936736 6.309234 7.489154 4.216413 3.760168 1.806055 0.000000 2.062100 5.521086 4.900888 3.429702 7.134836 2.196494 3.876541 1.102411 3.342670 4.471654 4.750822 5.025737 5.389415 6.199526 5.857976 6.391481 6.138535 7.364469 8.455315 2.580677 2.493846 4.118033 4.902402 0.000000 2.128966 4.289539 3.330109 2.757368 6.890427 2.183248 3.300533 1.111268 2.692364 3.419719 3.797428 3.812213 4.831538 5.711582 4.849167 5.698575 4.438707 5.717046 6.850493 2.497387 3.095972 4.005229 4.071837 1.810604 0.000000 2.126119 3.565138 4.146999 2.769470 8.123575 3.311658 2.183450 2.692068 1.110874 3.390546 4.554270 4.857878 5.731122 6.931372 6.204536 7.114877 4.506415 5.970686 7.200271 4.102874 4.003495 3.098212 2.492543 3.674066 2.486219 0.000000 2.063250 4.574253 5.834989 3.432676 9.016290 3.876220 2.195866 3.341744 1.102224 4.420491 5.734493 6.335350 6.676988 7.984089 7.678818 8.408119 6.211857 7.682329 8.915180 4.911062 4.100571 2.494165 2.605149 4.115814 3.676481 1.808760 0.000000 5.860780 3.537822 4.628386 3.208659 2.692351 3.528317 4.431684 5.012401 5.670194 2.748474 2.171696 3.439273 1.097030 2.187001 3.919195 3.448187 5.366594 6.080145 6.871001 3.093556 3.692423 4.588511 4.649183 5.591578 5.247120 5.905096 6.572974 0.000000 7.204834 5.256673 2.667695 5.551369 4.631514 5.511551 6.869331 5.941521 7.197665 4.689991 3.432282 2.161373 3.916213 3.456876 1.094243 2.181873 3.444916 3.169782 3.449568 4.658484 6.424395 7.666423 7.065636 6.355495 5.256492 6.684935 8.276092 5.013174 0.000000 8.282449 6.154981 4.628516 6.237193 2.694739 6.064560 7.696624 6.945715 8.380430 5.439165 3.927636 3.438124 3.447139 2.187729 2.172612 1.096670 5.451312 5.221148 5.348745 5.044886 6.658603 8.227662 7.955382 7.226026 6.613966 8.153382 9.467502 4.358853 2.514947 0.000000 8.834770 6.652223 6.246557 6.533027 1.015367 6.369970 7.936177 7.612503 8.935622 5.902886 4.565631 4.840502 3.373099 2.104928 4.066654 2.667764 7.062205 7.074389 7.322599 5.440444 6.591627 8.168074 8.210010 7.857786 7.626635 8.990584 9.949128 3.704394 4.792933 2.476525 0.000000 8.030070 5.839452 6.248635 5.594264 1.015382 5.562321 6.870738 6.987498 8.043946 5.104401 4.071957 4.842829 2.668606 2.107007 4.561605 3.376667 7.035581 7.341319 7.810492 4.830652 5.592551 6.938048 7.125298 7.315476 7.196578 8.262360 8.972884 2.477565 5.523565 3.706649 1.742522 0.000000 5.884484 2.319236 2.130593 4.000550 6.316362 4.978376 4.637792 5.352638 5.054753 2.844208 3.038258 2.676897 4.260421 5.016808 3.750898 4.793347 1.107335 2.136887 3.271174 4.890017 5.948073 5.647634 4.243172 6.318527 4.685192 4.341425 5.887604 4.896961 4.083281 5.708791 6.981470 6.728537 0.000000 5.769529 3.691214 2.061995 4.724718 7.489829 5.398559 5.230496 5.264122 5.106984 3.939156 4.115489 3.334159 5.469339 6.109456 4.282880 5.594714 1.103288 2.125534 3.257166 5.340493 6.472452 6.325195 5.015130 6.127636 4.334839 4.143132 5.899239 6.216372 4.240684 6.413598 8.078927 8.017220 1.802869 0.000000 9.624666 6.438012 4.586446 7.887887 7.572924 8.449104 8.811996 8.743145 9.095378 6.681582 5.982498 4.868474 6.708690 6.506644 4.584141 5.494134 3.779157 2.308132 1.074802 7.915040 9.461753 9.795733 8.527928 9.437208 7.865147 8.273048 9.989501 7.654899 4.003095 5.682171 7.695238 8.346498 4.302290 4.289951 0.000000 C14H16N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,15,6,7,17,8,9,13,14,11,12,10,5,4,2,1,3/E:(5,6)(8,9)/CRV:1.2,2.2,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OO1ONNCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s3s11;s11;s5s13;s12;s14s15;s3;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s5;s5;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4775539 0.2773151 0.2093008 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= 10731 NPrTT= 55062 LenC2= 9667 LenP2D= 31411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.22D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.763143447197 -876.673383675716 0.089759771482 -876.905513946859 -0.232130271143 -876.979396134457 -0.073882187598 -877.041890255238 -0.062494120782 -877.047848967303 -0.005958712065 -877.048902136499 -0.001053169196 -877.049208535393 -0.000306398893 -877.049251190729 -0.000042655336 -877.049253815911 -0.000002625182 -877.049202044389 0.000051771522 -877.049202239714 -0.000000195325 -877.049202210725 0.000000028989 -877.049202419374 -0.000000208649 -877.049202444671 -0.000000025297 -877.049202445571 -0.000000000899 -877.049202445638 -0.000000000067 -877.049202445648 -0.000000000010 -877.049202445657 -0.000000000010 -877.049202446 19 8.727689338175e+02 -4.891083339936e+03 1.719325301236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.39D+02 9.20D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.61D+02 3.04D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.10D+00 1.76D-01. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.78D-04 2.62D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 8.40D-08 3.63D-05. 5 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.13D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.41D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.207 4.428 187.541 13.211 -2.330 124.319 361.844 3.931 340.962 29.961 -5.454 235.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2865.100S 2017-11-13T08:49:03.000+01:00 -18.77387 -18.76510 -18.73220 -14.03733 -14.01313 -10.00101 -9.96114 -9.95719 -9.94947 -9.94617 -9.94611 -9.94038 -9.93332 -9.92020 -9.91230 -9.90831 -9.90643 -9.90604 -9.90443 -0.95005 -0.94168 -0.93408 -0.85558 -0.84598 -0.76794 -0.71265 -0.70291 -0.69409 -0.66428 -0.65452 -0.62388 -0.60197 -0.58019 -0.55642 -0.54452 -0.50385 -0.48856 -0.48503 -0.47834 -0.45564 -0.43599 -0.43036 -0.42742 -0.42538 -0.42165 -0.41023 -0.40401 -0.39890 -0.38836 -0.37237 -0.37110 -0.36221 -0.35081 -0.34457 -0.32956 -0.32715 -0.32391 -0.31446 -0.30561 -0.26827 -0.26461 -0.24651 -0.23785 -0.23181 -0.22572 -0.22089 -0.20218 -0.19319 -0.17380 -0.04666 -0.02983 -0.02272 -0.01080 0.01497 0.04946 0.05092 0.08156 0.09028 0.09165 0.09501 0.09622 0.10173 0.10310 0.11252 0.11655 0.12548 0.13203 0.13487 0.14636 0.14815 0.15665 0.16221 0.16790 0.16987 0.17491 0.17764 0.18874 0.19587 0.20391 0.20763 0.21605 0.21677 0.22509 0.23425 0.24194 0.24500 0.25263 0.26206 0.27481 0.27637 0.28325 0.28894 0.28990 0.29617 0.30291 0.31004 0.32310 0.33600 0.34089 0.34681 0.34917 0.35553 0.36595 0.36932 0.37361 0.38245 0.38929 0.39750 0.40432 0.41129 0.41246 0.42403 0.43240 0.44148 0.44511 0.45251 0.46674 0.47162 0.47325 0.49624 0.50155 0.51132 0.52555 0.53826 0.54712 0.56451 0.57507 0.57979 0.59616 0.63347 0.64704 0.65503 0.66609 0.68838 0.70578 0.71518 0.72245 0.76234 0.79574 0.79948 0.80992 0.82730 0.84478 0.85713 0.87585 0.87763 0.89329 0.90471 0.92820 0.93407 0.95072 0.95472 0.96814 0.97023 0.98381 0.99473 1.01360 1.01704 1.03600 1.05498 1.07578 1.09117 1.09920 1.12167 1.13039 1.15459 1.16412 1.17019 1.18900 1.20157 1.20972 1.23599 1.27449 1.28973 1.31636 1.35291 1.41635 1.43931 1.47711 1.49013 1.69255 1.72309 1.77699 22.28756 22.36209 22.45579 22.52597 22.54047 22.57540 22.59280 22.60016 22.61127 22.64109 22.67322 22.70719 22.75770 22.79486 31.48939 31.49412 41.51397 41.56806 41.57953 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.244817 -0.297412 -0.292315 -0.128723 -0.707677 -0.358926 -0.373386 -0.300059 -0.299491 0.119012 0.228383 0.127180 -0.574118 0.540265 -0.297427 -0.428115 -0.405667 0.251052 -0.502336 0.249846 0.224451 0.227904 0.260561 0.220576 0.216107 0.207982 0.222365 0.236781 0.247299 0.220315 0.307447 0.308188 0.285246 0.233511 0.275998 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 O O O N N C C C C C C C C C C C C C C -0.244817 -0.297412 -0.292315 -0.128723 -0.092042 0.115371 0.115080 0.136624 0.130856 0.119012 0.228383 0.127180 -0.337337 0.540265 -0.050128 -0.207800 0.113090 0.251052 -0.226337 0.00000 -6.69241723e-01 -1.61590130e+00 -2.00128860e-01 2.08206778e+02 4.42834470e+00 1.87540647e+02 1.32109853e+01 -2.33017421e+00 1.24318793e+02 -7.5910 -0.9228 0.0000 0.0003 0.0006 6.5296 10.1712 44.0280 51.7424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5058 44.0256 51.5731 56.2768 65.3429 75.9432 105.1525 151.7298 179.1799 186.2197 218.9681 235.3317 290.3107 292.8740 318.1782 343.7171 348.7112 359.9824 363.2762 391.7780 405.2878 418.8135 450.8741 461.2008 462.5773 498.4223 567.4479 581.4935 618.8436 623.2669 633.3205 671.2698 679.3695 689.9431 735.9922 750.5879 790.7257 819.5128 831.6510 834.7522 868.2590 873.6571 903.1197 931.0697 939.5463 949.5176 998.3530 1006.6471 1008.6305 1035.2854 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