Gaussian 09 GINC-KIMIK2067 CBGUSER 000253330 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:20,25,17,18,23,24,15,16,12,13,21,22,10,11,5,9,19,7,4,8,6,14,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,22.3,24.1/rA:44OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s1s7;s6;s7;s8;s9;s9;s2s3;s10;s11s15;s12;s13;s14;s17s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s3;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18460.inp" -scrdir="/scratch/" chk=000253330.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253330 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 16 16 14 12 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 6 8 14 4 14 30 5 7 26 6 27 28 9 29 8 10 11 12 13 15 31 16 32 17 33 18 34 19 16 35 36 20 37 20 38 21 22 39 23 40 24 41 25 42 25 43 44 1.4728 1.3716 1.2203 1.4898 1.3967 1.0148 1.542 1.5067 1.1287 1.5269 1.1102 1.109 1.5105 1.1142 1.406 1.4029 1.4098 1.4008 1.4029 1.394 1.0912 1.3901 1.0872 1.3979 1.0917 1.3971 1.0884 1.4989 1.4045 1.0872 1.0905 1.3981 1.0889 1.3993 1.0888 1.4014 1.4007 1.0885 1.3977 1.0915 1.3978 1.0898 1.3989 1.0892 1.3991 1.089 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 6 4 4 14 3 3 3 5 5 7 4 4 4 6 6 27 1 1 1 5 5 9 4 4 8 1 1 7 6 6 12 7 7 15 8 8 16 9 9 17 9 9 18 2 2 3 10 10 16 11 11 15 12 12 20 13 13 20 14 14 21 17 17 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 14 30 30 5 7 26 7 26 26 6 27 28 27 28 28 5 9 29 9 29 29 8 10 10 7 11 11 12 13 13 15 31 31 16 32 32 17 33 33 18 34 34 3 19 19 16 35 35 15 36 36 20 37 37 20 38 38 21 22 22 18 39 39 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 117.6671 121.0151 117.1238 121.858 111.0136 108.932 107.8612 110.1405 108.2567 110.6136 111.5822 108.9826 110.3648 110.1488 110.2822 105.2853 111.4579 104.5503 104.4054 112.1294 111.9205 111.8744 120.5887 121.2258 118.1749 124.3203 113.7954 121.8803 120.8836 119.0816 120.0315 120.6673 119.3086 120.024 118.4766 119.4959 122.0275 119.9091 119.4971 120.5892 119.7974 120.3888 119.8137 120.9109 124.1276 114.9539 120.1671 120.0829 119.7493 120.631 119.7169 119.6521 120.119 119.8248 120.0563 120.1913 119.8564 119.9523 118.4407 121.1332 120.4003 119.9506 120.06 119.9894 119.6795 119.8415 120.4752 119.6369 120.3826 119.9756 120.0467 119.8844 120.0676 120.0945 119.8943 120.0109 120.1353 119.9389 119.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 8 8 8 6 6 14 14 14 30 30 30 4 4 30 30 3 3 3 7 7 7 26 26 26 3 3 5 5 26 26 4 4 4 27 27 27 28 28 28 1 1 5 5 29 29 4 4 10 10 4 4 8 8 1 1 7 7 6 6 13 13 6 6 12 12 7 7 31 31 8 8 32 32 9 9 33 33 9 9 34 34 2 2 3 3 10 10 35 35 12 12 37 37 13 13 38 38 14 14 22 22 14 14 21 21 19 19 40 40 19 19 41 41 21 21 42 42 22 22 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 8 8 4 4 4 4 4 4 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 9 29 7 11 5 7 26 5 7 26 2 19 2 19 6 27 28 6 27 28 6 27 28 8 10 8 10 8 10 1 9 29 1 9 29 1 9 29 12 13 12 13 12 13 1 11 1 11 15 31 15 31 16 32 16 32 17 33 17 33 18 34 18 34 16 35 16 35 15 36 15 36 20 37 20 37 20 38 20 38 21 22 21 22 11 36 11 36 18 39 18 39 17 39 17 39 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 -36.3747 -157.7194 84.6297 7.759 -172.9601 93.1139 -145.4392 -25.3348 -87.5195 33.9274 154.0318 -1.9213 179.0369 178.7425 -0.2994 73.6264 -164.5164 -49.3619 -47.1095 74.7478 -170.0977 -168.1641 -46.3069 68.8477 -102.6117 78.5975 19.3657 -159.4251 138.9996 -39.7912 56.667 173.4907 -59.8405 -64.5144 52.3093 178.9781 179.7023 -63.474 63.1948 30.1101 -150.5599 -90.7899 88.5401 142.5164 -38.1536 0.9466 -178.2785 179.7736 0.5485 178.6505 -1.2479 -0.1687 179.9329 -179.7597 0.2846 -0.4591 179.5851 179.3111 -1.4644 -0.0126 179.2119 -179.0482 0.8539 0.2876 -179.8103 -0.2877 -179.9887 179.61 -0.091 -0.0133 -179.9711 179.9412 -0.0165 -0.2512 179.7646 -179.4671 0.5487 -0.3 179.8029 179.7973 -0.0998 -50.8412 127.3154 128.1656 -53.6777 0.3819 -179.6603 -179.9161 0.0417 0.2394 -179.839 -179.7765 0.1451 0.0373 -179.8844 179.9343 0.0126 179.1418 -0.1514 0.9712 -178.322 -178.8518 0.3425 -0.7311 178.4632 -0.5192 179.8837 178.7694 -0.8277 0.0395 179.826 -179.1581 0.6283 -0.167 -179.8554 179.4293 -0.2591 0.4085 -179.9031 -179.3777 0.3107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14923 LenP2D= 46415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.43D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00466 0.00609 0.00620 0.00781 0.00946 0.01426 0.01498 0.01653 0.01758 0.01779 0.02034 0.02061 0.02065 0.02071 0.02082 0.02088 0.02093 0.02097 0.02099 0.02102 0.02104 0.02107 0.02107 0.02108 0.02110 0.02111 0.02113 0.02114 0.02115 0.02118 0.02143 0.02152 0.02179 0.03554 0.04009 0.04657 0.04852 0.05033 0.05319 0.05894 0.06508 0.07944 0.08394 0.09431 0.14598 0.15172 0.15794 0.15868 0.15967 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16022 0.16173 0.19376 0.19672 0.21994 0.21998 0.22000 0.22001 0.22008 0.22159 0.22673 0.23291 0.23539 0.23717 0.24449 0.24755 0.24865 0.25186 0.25768 0.27893 0.28443 0.30813 0.31327 0.31976 0.32261 0.32521 0.32661 0.32820 0.34235 0.34595 0.34674 0.34742 0.34749 0.34821 0.34853 0.34869 0.34912 0.34934 0.34948 0.34971 0.35006 0.35085 0.35175 0.35357 0.39903 0.41381 0.41661 0.41692 0.41745 0.41876 0.43796 0.44684 0.45170 0.45220 0.45420 0.45544 0.45603 0.45748 0.45890 0.45933 0.45984 0.46133 0.46502 0.47708 0.49262 0.86367 RFO step: Lambda=-2.79541513D-07. 1 2 3 0.00193547 0.00000560 0.00000000 0.00000276 0.00000173 0.00000173 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 R44 R45 R46 R47 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 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.81970 2.65459 2.40872 2.80732 2.61819 1.92863 2.92649 2.87789 2.09060 2.91051 2.09119 2.08325 2.86797 2.09973 2.68738 2.67839 2.67696 2.67635 2.67703 2.66374 2.07359 2.66017 2.06801 2.66970 2.06800 2.66937 2.07408 2.85052 2.67977 2.06880 2.07036 2.67262 2.07102 2.67245 2.07067 2.68043 2.68370 2.07074 2.66474 2.06915 2.66824 2.07323 2.67439 2.07010 2.67254 2.07014 2.07047 2.03381 2.11993 2.05534 2.10748 1.95470 1.91134 1.85587 1.92906 1.88274 1.92876 1.93248 1.91332 1.91100 1.90265 1.92400 1.87959 1.91735 1.87598 1.87324 1.97440 1.90193 1.91825 2.10477 2.11257 2.06557 2.15550 2.02006 2.10759 2.11517 2.08514 2.08182 2.11922 2.06879 2.09511 2.09081 2.06952 2.12282 2.09843 2.07946 2.10505 2.10309 2.09057 2.08952 2.11381 2.12947 2.03989 2.08275 2.09975 2.10064 2.10033 2.08619 2.09667 2.10005 2.09007 2.09306 2.09541 2.09198 2.09579 2.04821 2.15482 2.07990 2.08752 2.09842 2.09723 2.10251 2.05875 2.12189 2.10043 2.11263 2.06944 2.09629 2.09204 2.09485 2.09656 2.09158 2.09500 2.09050 2.09736 2.09528 -0.74722 -2.90224 1.31829 0.20752 -2.94409 1.35466 -2.78211 -0.69786 -1.81855 0.32787 2.41211 -0.08409 3.06157 3.09007 -0.04746 1.30403 -2.87930 -0.82092 -0.83232 1.26753 -2.95728 -2.94277 -0.84291 1.21546 -1.86317 1.30359 0.29837 -2.81805 2.38122 -0.73521 1.07203 -3.11492 -0.97566 -1.03418 1.06205 -3.08187 -3.09385 -0.99762 1.14164 0.57961 -2.61162 -1.54010 1.55186 2.61293 -0.57829 0.02734 -3.10376 -3.13876 0.01333 3.11376 -0.01628 -0.00321 -3.13326 3.13882 0.00449 -0.01249 3.13637 3.08836 -0.07687 -0.00369 3.11426 -3.08328 0.05796 0.00963 -3.13231 -0.00765 -3.13897 3.12222 -0.00910 0.00132 -3.13909 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0.00016 0.00006 0.00008 0.00001 -0.00006 0.00000 0.00001 0.00016 0.00000 0.00002 -0.00022 -0.00042 -0.00009 0.00053 -0.00012 0.00016 -0.00003 -0.00014 0.00046 -0.00015 0.00011 -0.00034 0.00007 0.00008 -0.00029 -0.00030 0.00027 0.00009 0.00011 -0.00040 0.00011 0.00029 0.00035 0.00005 -0.00039 0.00000 -0.00002 0.00001 -0.00004 -0.00006 0.00010 0.00019 -0.00018 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00036 -0.00018 -0.00019 -0.00013 0.00017 -0.00004 0.00008 -0.00003 -0.00005 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00018 0.00012 0.00006 0.00001 -0.00002 0.00001 0.00004 0.00009 -0.00013 -0.00007 0.00034 -0.00025 -0.00004 0.00002 0.00002 0.00006 -0.00015 0.00010 -0.00004 0.00001 0.00004 0.00192 0.00173 0.00190 -0.00154 -0.00176 0.00020 -0.00031 -0.00008 -0.00630 -0.00681 -0.00658 -0.00294 -0.00157 0.00374 0.00511 -0.00242 -0.00207 -0.00180 -0.00193 -0.00158 -0.00131 -0.00193 -0.00158 -0.00131 0.00297 0.00268 0.00229 0.00200 0.00239 0.00210 -0.00023 -0.00037 0.00003 -0.00079 -0.00092 -0.00053 -0.00074 -0.00088 -0.00048 0.00254 0.00226 0.00247 0.00219 0.00208 0.00181 -0.00071 -0.00049 -0.00043 -0.00021 0.00047 0.00062 0.00019 0.00034 0.00031 0.00021 0.00011 0.00001 -0.00028 -0.00050 -0.00001 -0.00022 0.00035 0.00041 0.00008 0.00014 -0.00007 0.00006 -0.00023 -0.00010 0.00002 0.00007 0.00012 0.00017 -0.00008 0.00002 0.00014 0.00023 -0.00006 -0.00008 -0.00011 -0.00013 0.00075 0.00087 -0.00063 -0.00051 -0.00004 -0.00009 -0.00017 -0.00021 0.00010 0.00013 0.00001 0.00003 -0.00004 -0.00006 -0.00002 -0.00004 -0.00030 0.00011 -0.00042 -0.00001 0.00043 0.00088 0.00055 0.00101 0.00007 -0.00021 -0.00036 -0.00064 -0.00033 -0.00021 -0.00079 -0.00067 0.00016 -0.00005 0.00044 0.00023 -0.00003 0.00018 -0.00015 0.00006 2.82048 2.65422 2.40848 2.80781 2.61800 1.92866 2.92630 2.87773 2.09069 2.91024 2.09112 2.08327 2.86792 2.09958 2.68751 2.67831 2.67704 2.67637 2.67698 2.66379 2.07361 2.66008 2.06808 2.66969 2.06802 2.66942 2.07410 2.85086 2.67981 2.06880 2.07037 2.67266 2.07104 2.67244 2.07068 2.68042 2.68350 2.07075 2.66468 2.06917 2.66840 2.07329 2.67447 2.07012 2.67248 2.07014 2.07049 2.03397 2.11993 2.05536 2.10726 1.95428 1.91125 1.85639 1.92894 1.88290 1.92873 1.93234 1.91378 1.91085 1.90277 1.92366 1.87966 1.91743 1.87569 1.87294 1.97467 1.90202 1.91836 2.10437 2.11268 2.06587 2.15584 2.02010 2.10719 2.11517 2.08512 2.08183 2.11918 2.06873 2.09521 2.09101 2.06935 2.12281 2.09841 2.07949 2.10504 2.10311 2.09055 2.08953 2.11417 2.12930 2.03970 2.08262 2.09992 2.10060 2.10041 2.08616 2.09662 2.10006 2.09009 2.09304 2.09538 2.09196 2.09583 2.04803 2.15494 2.07996 2.08753 2.09841 2.09724 2.10256 2.05883 2.12176 2.10036 2.11297 2.06919 2.09625 2.09206 2.09487 2.09661 2.09143 2.09510 2.09046 2.09736 2.09532 -0.74530 -2.90051 1.32019 0.20598 -2.94584 1.35486 -2.78241 -0.69794 -1.82486 0.32106 2.40553 -0.08703 3.06000 3.09381 -0.04235 1.30161 -2.88137 -0.82273 -0.83425 1.26595 -2.95859 -2.94469 -0.84449 1.21415 -1.86021 1.30627 0.30066 -2.81605 2.38361 -0.73311 1.07180 -3.11529 -0.97564 -1.03496 1.06113 -3.08240 -3.09459 -0.99850 1.14116 0.58214 -2.60936 -1.53763 1.55405 2.61501 -0.57649 0.02663 -3.10425 -3.13919 0.01312 3.11422 -0.01566 -0.00302 -3.13291 3.13913 0.00470 -0.01238 3.13638 3.08808 -0.07737 -0.00370 3.11404 -3.08293 0.05837 0.00971 -3.13217 -0.00772 -3.13891 3.12199 -0.00920 0.00135 -3.13902 3.13555 -0.00482 -0.00476 3.13511 -3.12214 0.01773 -0.00728 3.14062 3.13461 -0.00069 -0.30557 2.81136 2.83054 -0.33572 0.00858 -3.13425 3.13976 -0.00306 0.00724 -3.14022 -3.13264 0.00309 -0.00124 -3.13697 3.13404 -0.00169 3.13692 0.00477 0.01889 -3.11326 -3.13152 -0.02967 -0.01502 3.08684 -0.00817 3.13666 3.12363 -0.01472 0.00044 3.13209 -3.10240 0.02925 -0.00661 -3.13859 3.13174 -0.00024 0.01045 -3.14075 -3.12118 0.01081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000019 0.008024 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.259458e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 6 8 14 4 14 30 5 7 26 6 27 28 9 29 8 10 11 12 13 15 31 16 32 17 33 18 34 19 16 35 36 20 37 20 38 21 22 39 23 40 24 41 25 42 25 43 44 1.4921 1.4047 1.2746 1.4856 1.3855 1.0206 1.5486 1.5229 1.1063 1.5402 1.1066 1.1024 1.5177 1.1111 1.4221 1.4173 1.4166 1.4163 1.4166 1.4096 1.0973 1.4077 1.0943 1.4127 1.0943 1.4126 1.0976 1.5084 1.4181 1.0948 1.0956 1.4143 1.0959 1.4142 1.0958 1.4184 1.4202 1.0958 1.4101 1.0949 1.412 1.0971 1.4152 1.0955 1.4142 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 6 4 4 14 3 3 3 5 5 7 4 4 4 6 6 27 1 1 1 5 5 9 4 4 8 1 1 7 6 6 12 7 7 15 8 8 16 9 9 17 9 9 18 2 2 3 10 10 16 11 11 15 12 12 20 13 13 20 14 14 21 17 17 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 14 30 30 5 7 26 7 26 26 6 27 28 27 28 28 5 9 29 9 29 29 8 10 10 7 11 11 12 13 13 15 31 31 16 32 32 17 33 33 18 34 34 3 19 19 16 35 35 15 36 36 20 37 37 20 38 38 21 22 22 18 39 39 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 116.5288 121.4629 117.7623 120.7496 111.9963 109.5116 106.3332 110.5271 107.8733 110.5097 110.7228 109.6254 109.4922 109.0139 110.237 107.6925 109.8561 107.4857 107.3286 113.1245 108.9728 109.9075 120.5946 121.0415 118.3487 123.501 115.7408 120.7557 121.1905 119.4697 119.2796 121.4226 118.533 120.0411 119.7948 118.575 121.6288 120.2311 119.1444 120.6105 120.4985 119.7809 119.7206 121.1124 122.0099 116.8773 119.3325 120.307 120.3579 120.3399 119.5297 120.1304 120.3241 119.752 119.9238 120.058 119.8613 120.0796 117.3537 123.4619 119.1694 119.6059 120.2308 120.1625 120.4652 117.9574 121.5753 120.3458 121.0451 118.5701 120.1085 119.8651 120.026 120.1239 119.8389 120.0346 119.7771 120.1697 120.0508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 8 8 8 6 6 14 14 14 30 30 30 4 4 30 30 3 3 3 7 7 7 26 26 26 3 3 5 5 26 26 4 4 4 27 27 27 28 28 28 1 1 5 5 29 29 4 4 10 10 4 4 8 8 1 1 7 7 6 6 13 13 6 6 12 12 7 7 31 31 8 8 32 32 9 9 33 33 9 9 34 34 2 2 3 3 10 10 35 35 12 12 37 37 13 13 38 38 14 14 22 22 14 14 21 21 19 19 40 40 19 19 41 41 21 21 42 42 22 22 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 8 8 4 4 4 4 4 4 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 9 29 7 11 5 7 26 5 7 26 2 19 2 19 6 27 28 6 27 28 6 27 28 8 10 8 10 8 10 1 9 29 1 9 29 1 9 29 12 13 12 13 12 13 1 11 1 11 15 31 15 31 16 32 16 32 17 33 17 33 18 34 18 34 16 35 16 35 15 36 15 36 20 37 20 37 20 38 20 38 21 22 21 22 11 36 11 36 18 39 18 39 17 39 17 39 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 -42.8126 -166.286 75.5325 11.8899 -168.6837 77.6163 -159.4029 -39.9843 -104.1955 18.7853 138.2038 -4.8178 175.4152 177.0478 -2.7193 74.7157 -164.9715 -47.0354 -47.6886 72.6242 -169.4397 -168.6082 -48.2954 69.6407 -106.752 74.6902 17.0953 -161.4624 136.4336 -42.1242 61.4228 -178.472 -55.9015 -59.2539 60.8512 -176.5783 -177.2646 -57.1595 65.411 33.209 -149.6349 -88.2412 88.915 149.71 -33.1338 1.5665 -177.8323 -179.8376 0.7636 178.4052 -0.933 -0.1842 -179.5224 179.8411 0.2574 -0.7154 179.7008 176.9502 -4.4046 -0.2113 178.434 -176.6589 3.3211 0.552 -179.468 -0.4386 -179.8497 178.8898 -0.5213 0.0759 -179.8566 179.6466 -0.2859 -0.2681 179.6278 -178.8933 1.0026 -0.4137 179.9483 179.6063 -0.0317 -17.5507 161.0292 162.2141 -19.206 0.4938 -179.5741 179.9046 -0.1634 0.4086 -179.9288 -179.4871 0.1755 -0.0689 -179.7317 179.5683 -0.0945 179.7496 0.2669 1.1063 -178.3763 -179.4475 -1.7504 -0.892 176.8052 -0.472 179.7298 178.9916 -0.8066 0.0442 179.4677 -177.7093 1.7142 -0.3876 -179.8249 179.4103 -0.027 0.6002 -179.9619 -178.8221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:20,25,17,18,23,24,15,16,12,13,21,22,10,11,5,9,19,7,4,8,6,14,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,22.3,24.1/rA:44OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s1s7;s6;s7;s8;s9;s9;s2s3;s10;s11s15;s12;s13;s14;s17s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s3;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.583611 0.000000 3.737684 2.278339 0.000000 2.950771 2.800870 1.489775 0.000000 2.479070 3.505184 2.498985 1.542048 0.000000 1.472752 4.700513 3.129768 2.538036 1.526926 0.000000 2.456231 4.136137 2.438489 1.506730 2.499636 2.856684 0.000000 1.371628 5.294608 3.393498 2.530480 2.799052 2.434406 1.406048 0.000000 2.359706 5.785915 4.523387 3.884975 2.520038 1.510457 4.243534 3.618813 0.000000 3.700046 4.608111 3.184436 2.535748 3.798994 4.256235 1.402905 2.409948 5.632612 0.000000 2.330083 6.560228 4.617765 3.838041 4.187607 3.686728 2.461366 1.409796 4.663940 2.813330 0.000000 2.696217 6.827651 5.589215 4.681363 3.370285 2.532922 4.760747 3.916830 1.400768 6.054386 4.675556 0.000000 3.625582 6.062978 5.053860 4.723076 3.327857 2.511865 5.345639 4.862400 1.402885 6.748307 5.952427 2.428420 0.000000 5.051744 1.220297 1.396658 2.512829 3.364948 4.238962 3.681645 4.752617 5.470867 4.204350 5.978541 6.607787 5.760770 0.000000 4.145767 5.992987 4.439728 3.816784 4.897451 5.068031 2.430287 2.778094 6.350747 1.393988 2.427896 6.571424 7.566942 5.525303 0.000000 3.609892 6.838051 5.026763 4.321770 5.048392 4.835731 2.815362 2.405999 5.941096 2.425617 1.390126 5.978000 7.221387 6.286343 1.404513 0.000000 4.063537 7.936368 6.859062 5.992020 4.588425 3.813768 6.151460 5.300087 2.422626 7.439108 5.966825 1.397922 2.799919 7.784403 7.931082 7.278366 0.000000 4.729666 7.287260 6.429473 6.022079 4.554426 3.798546 6.611781 6.030179 2.422368 8.011042 7.009958 2.798202 1.397085 7.078919 8.770671 8.327119 2.422045 0.000000 6.023481 2.405872 2.442082 3.842917 4.633113 5.213787 4.801783 5.761097 6.417074 5.211671 6.888102 7.663915 6.515980 1.498900 6.408695 7.153835 8.804152 7.826069 0.000000 4.906309 8.138530 7.218695 6.563921 5.074342 4.308223 6.955070 6.213734 2.797954 8.313092 7.018000 2.422879 2.424098 7.989616 8.931984 8.353816 1.398103 1.399330 8.876388 0.000000 6.918688 3.015732 3.555746 4.868888 5.345761 5.897939 5.990603 6.862353 6.884609 6.531645 8.062147 8.208086 6.701156 2.492253 7.758079 8.444497 9.208674 7.896684 1.401382 9.072773 0.000000 6.411276 3.518687 3.025165 4.453803 5.471177 5.868215 5.033619 5.961507 7.191310 5.173003 6.876644 8.394192 7.408181 2.525797 6.177076 6.957071 9.607868 8.760591 1.400694 9.771439 2.431548 0.000000 8.007674 4.361459 4.738687 6.137439 6.639742 7.035945 7.136403 7.951184 7.999485 7.597395 9.069036 9.357735 7.720101 3.780605 8.736400 9.410042 10.329170 8.875213 2.420117 10.115513 1.397658 2.802316 0.000000 7.577262 4.721099 4.356671 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3.839871 3.148312 3.123123 5.875833 6.113969 4.856096 4.327679 4.323598 5.057381 4.773742 5.382771 6.091507 6.579571 6.880106 2.575122 1.763920 0.000000 2.055936 4.633645 2.845909 2.817064 2.200718 1.114187 3.170563 2.844626 2.185618 4.491226 4.026304 3.388329 2.716127 3.932157 5.307642 5.114635 4.555181 4.080899 4.624963 4.832412 5.263384 5.186509 6.274528 6.213188 6.693082 3.879311 3.117001 2.568470 0.000000 3.582199 3.192625 1.014814 2.151238 3.008730 3.151639 2.582781 3.257249 4.583342 3.303804 4.344730 5.677046 5.103598 2.115822 4.354522 4.787449 6.959784 6.500641 2.612389 7.312483 3.747973 2.830249 4.728934 4.044368 4.848429 2.999756 4.012453 3.304751 2.587546 0.000000 4.602596 4.134132 3.179290 2.739068 4.187025 4.916999 2.158125 3.400749 6.317445 1.091172 3.904485 6.833568 7.334522 3.870847 2.157786 3.414897 8.204117 8.622770 4.860069 9.007776 6.192278 4.807994 7.250107 6.113357 7.216490 2.581419 4.436432 4.895820 5.101246 3.483297 0.000000 2.517522 7.447809 5.451525 4.693037 4.769989 3.983327 3.435753 2.163083 4.675416 3.900255 1.087225 4.485888 5.950653 6.838075 3.425335 2.171994 5.647764 6.866999 7.701450 6.739789 8.808030 7.701728 9.781062 8.803297 9.778024 5.481310 4.854352 5.827360 4.324463 5.103778 4.991420 0.000000 2.358828 6.947880 5.608396 4.528345 3.451487 2.735755 4.315835 3.363646 2.158711 5.484542 3.921669 1.091746 3.414372 6.730810 5.845403 5.174435 2.167803 3.889875 7.866064 3.415856 8.570350 8.490772 9.751255 9.683930 10.257667 5.157649 3.053120 4.172747 3.691650 5.696112 6.330126 3.706490 0.000000 4.012870 5.555359 4.633480 4.616564 3.386758 2.714566 5.410204 5.118389 2.167350 6.785459 6.297087 3.416955 1.088371 5.179048 7.705984 7.492170 3.888276 2.156008 5.754871 3.408618 5.803020 6.680200 6.750408 7.518674 7.547381 5.385329 3.990767 2.977825 2.536837 4.650220 7.270802 6.407418 4.314997 0.000000 5.232406 6.576568 5.210239 4.689243 5.876246 6.134265 3.414343 3.865252 7.429717 2.155092 3.407960 7.634351 8.638779 6.154486 1.087165 2.161004 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1.095750 7.755568 2.180362 7.968406 8.514341 8.868287 9.365886 9.527032 7.454971 5.728114 4.962338 4.770608 7.188594 9.465351 8.079085 5.016113 2.502287 10.902305 10.326130 4.346480 0.000000 6.104740 8.500889 8.253013 7.689061 6.177466 5.451972 8.189429 7.473557 3.935676 9.586690 8.325110 3.445444 3.442419 8.660909 10.273057 9.696415 2.182092 2.181283 9.597290 1.095789 9.982462 10.356880 11.029552 11.373463 11.684493 8.283388 6.070602 6.019779 5.930724 8.574154 10.238896 8.022281 4.353848 4.346566 11.360409 10.423083 2.512710 2.513979 0.000000 7.370050 2.505044 3.995125 5.048443 5.369590 6.171574 6.382441 7.361322 6.907380 6.947497 8.650052 8.174486 6.578098 2.651168 8.290662 9.055688 9.016139 7.596353 2.160339 8.762974 1.094947 3.428676 2.191866 3.919476 3.450674 4.999395 6.181012 4.601570 5.696265 4.501484 6.496604 9.437137 8.640127 5.730507 8.867401 10.111904 10.019690 7.643411 9.609141 0.000000 5.792903 4.068300 2.681037 4.034337 5.130944 5.353835 4.348858 5.233026 6.677179 4.411790 6.034228 7.903544 6.913344 2.835799 5.323333 6.069899 9.127411 8.285500 2.197158 9.300761 3.451096 1.097108 3.922009 2.163091 3.432719 4.488818 6.097944 5.218471 4.589947 2.056534 4.152180 6.865972 8.013305 6.189630 5.743740 6.936116 10.068248 8.675462 10.343881 4.343489 0.000000 9.295364 4.918681 5.857188 7.164893 7.615322 8.160817 8.299438 9.238768 8.900549 8.702925 10.408700 10.258705 8.406726 4.674566 9.923355 10.714600 11.066585 9.374063 3.445929 10.670754 2.174135 3.921198 1.095452 3.441049 2.180462 7.234232 8.531647 6.922166 7.451843 6.008470 8.208963 11.175641 10.779654 7.407347 10.383388 11.698876 12.120983 9.239414 11.470001 2.529036 5.017347 0.000000 8.060268 5.842689 5.016298 6.450975 7.409625 7.521525 6.818609 7.609595 8.684579 6.811614 8.320498 10.003921 8.636929 4.751394 7.581827 8.304726 11.118382 9.907327 3.447780 11.080660 3.920356 2.175537 3.441228 1.095472 2.179690 6.853600 8.431381 7.310339 6.606484 4.442076 6.476421 9.067334 10.242128 7.736110 7.848779 9.055841 12.121010 10.079776 12.057092 5.014738 2.481913 4.347626 0.000000 9.570806 6.175113 6.233833 7.703183 8.423923 8.703117 8.465526 9.332055 9.642201 8.643549 10.265835 11.033897 9.287022 5.441715 9.629192 10.398407 11.979459 10.392698 3.934879 11.694061 3.441284 3.441585 2.182166 2.180010 1.095648 7.954974 9.442535 8.000446 7.812468 5.981005 8.196666 11.013283 11.453846 8.264459 9.958660 11.249933 13.039923 10.338236 12.568515 4.360566 4.333246 2.514016 2.511244 0.000000 0.2560277 0.1406588 0.0997107 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14905 LenP2D= 46238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.84D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.16367507542 -1053.17662281489 -0.012947739471 -1053.39486442579 -0.218241610900 -1052.79904887973 0.595815546064 -1053.51054610493 -0.711497225200 -1053.55153018786 -0.040984082936 -1053.55665563956 -0.005125451693 -1053.55679985492 -0.000144215363 -1053.55684723178 -0.000047376860 -1053.55685170841 -0.000004476632 -1053.55699810202 -0.000146393607 -1053.55701030792 -0.000012205901 -1053.55700784091 0.000002467008 -1053.55701058898 -0.000002748070 -1053.55701067963 -0.000000090647 -1053.55701068148 -0.000000001849 -1053.55701068147 0.000000000008 -1053.55701068151 -0.000000000044 -1053.55701068 18 1.049249287005e+03 -6.447315037966e+03 2.347008982655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24370866e-01 -1.16031615e-01 -1.03054991e+00 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 8 8 7 6 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 1 1 0.008514291 -0.008650814 -0.001628854 -0.000215827 -0.013458078 0.069870826 0.000784228 0.002020355 0.009153648 -0.007803671 -0.002874809 0.008521231 -0.002822415 -0.003019396 0.012464996 0.004923777 -0.000951729 -0.006054023 -0.000763911 -0.001700638 0.003895545 0.004015225 0.010224816 -0.005002216 -0.012577772 -0.000713994 -0.004850964 -0.005141591 0.001187042 0.003037532 -0.000768794 -0.000817808 0.000740688 0.002555310 0.009700050 0.002902961 -0.003145765 -0.001292988 -0.000064348 0.007817000 0.012694266 -0.061682691 -0.005016633 0.010536944 0.001280616 0.003690967 0.010964270 -0.005107200 0.007835471 0.003501454 0.002289786 -0.001844741 -0.010643799 -0.000670839 0.009384650 0.002377402 0.005956076 0.007882127 -0.007634292 0.000496600 0.000768498 -0.007063058 0.006235085 0.003384985 0.006957306 -0.003638190 -0.002549851 -0.009719669 0.002023423 -0.004925324 0.006678033 -0.006563270 -0.008970841 -0.002457018 -0.006891253 -0.000124250 -0.004029378 -0.014499135 0.001306639 0.000673177 -0.003737900 -0.000251306 0.002546978 -0.003248146 -0.000642695 -0.005336399 0.005952544 -0.003348886 0.000274443 -0.005785948 -0.002785652 -0.000414832 0.002642603 0.003328188 -0.001617967 -0.002318540 0.000103493 0.001106540 -0.000771462 -0.005591271 -0.001236025 -0.001575673 -0.002321485 0.004880581 0.000936794 0.001445025 0.003024537 -0.001648735 0.004408852 0.001391043 0.000820393 -0.000628094 -0.004785131 -0.000745769 0.003779673 -0.003379145 0.000039202 0.001531695 -0.000770879 0.001932029 0.001814922 0.004044643 0.000083761 -0.001493748 -0.004049283 0.000101742 -0.002199595 0.002923619 -0.002591945 -0.003340898 -0.001090367 -0.002300979 0.069870826 0.009576663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1053.57216615748 -1053.57217954433 -0.000013386849 -1053.57217922537 0.000000318958 -1053.57250174140 -0.000322516024 -1053.57251077225 -0.000009030848 -1053.57250402631 0.000006745935 -1053.57251171070 -0.000007684384 -1053.57251200538 -0.000000294687 -1053.57251200617 -0.000000000788 -1053.57251200640 -0.000000000227 -1053.57251200640 0.000000000000 -1053.57251201 11 1.048188055884e+03 -6.414364907209e+03 2.331201445928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792798 -18.734043 -14.031603 -10.004228 -9.969058 -9.968045 -9.955489 -9.929007 -9.925068 -9.921244 -9.920852 -9.920546 -9.917593 -9.917294 -9.914780 -9.913891 -9.913714 -9.908079 -9.907840 -9.907511 -9.907371 -9.906459 -9.906149 -9.904806 -9.903248 -0.971387 -0.947346 -0.851176 -0.789862 -0.785507 -0.776911 -0.738353 -0.710563 -0.693739 -0.687359 -0.677560 -0.673870 -0.666188 -0.617618 -0.591772 -0.573229 -0.558898 -0.555409 -0.548381 -0.535288 -0.534605 -0.511708 -0.492354 -0.472328 -0.468225 -0.457027 -0.438128 -0.435338 -0.426590 -0.412693 -0.408308 -0.404214 -0.396864 -0.395387 -0.391149 -0.385575 -0.380281 -0.377421 -0.372071 -0.362968 -0.357263 -0.351581 -0.347838 -0.331374 -0.326790 -0.323950 -0.319686 -0.318212 -0.314174 -0.310362 -0.302733 -0.297963 -0.283061 -0.272064 -0.240468 -0.239259 -0.233681 -0.226315 -0.226203 -0.217101 -0.206265 -0.196651 -0.077461 -0.050505 -0.048498 -0.040597 -0.037889 -0.032465 0.006611 0.046556 0.058115 0.079304 0.089405 0.093695 0.094303 0.096696 0.098663 0.103154 0.110781 0.121311 0.122332 0.128047 0.131376 0.133655 0.136283 0.141570 0.145249 0.154909 0.156109 0.159813 0.162525 0.166862 0.176252 0.176689 0.182347 0.191964 0.196269 0.203201 0.205897 0.211573 0.223127 0.228185 0.234648 0.238543 0.245430 0.249193 0.255447 0.261212 0.267750 0.268658 0.271704 0.278509 0.280036 0.281109 0.287819 0.295438 0.297750 0.307656 0.318509 0.323800 0.325729 0.326969 0.328990 0.338404 0.340495 0.344724 0.350079 0.352343 0.356394 0.361195 0.363508 0.368212 0.372458 0.373856 0.375422 0.377729 0.387776 0.389145 0.391632 0.392915 0.398197 0.402088 0.405305 0.407237 0.410408 0.413861 0.416414 0.422681 0.428173 0.432454 0.435479 0.438362 0.455562 0.460920 0.467249 0.477616 0.481751 0.490438 0.494888 0.498826 0.507245 0.515355 0.527290 0.544103 0.550981 0.573781 0.580353 0.587021 0.598702 0.606215 0.610859 0.614392 0.615589 0.621933 0.631129 0.642531 0.651230 0.657797 0.661926 0.666192 0.676786 0.689261 0.707001 0.710787 0.729770 0.744150 0.760928 0.777817 0.801574 0.811579 0.841652 0.866111 0.871512 0.886057 0.897667 0.902033 0.911473 0.919074 0.923850 0.931989 0.945921 0.959425 0.964118 0.972497 0.976974 1.000485 1.006910 1.010810 1.028474 1.041603 1.050215 1.066379 1.085827 1.101375 1.111605 1.120402 1.131629 1.145434 1.163470 1.172940 1.189192 1.196466 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13235 0.85931 0.94343 0.92721 1.17538 0.95868 1.29014 0.37618 0.16729 0.45486 1.13251 0.85919 0.97066 0.86750 1.25531 1.09213 1.02934 0.43623 0.39075 0.24959 1.15919 0.83106 0.82410 0.73027 1.00893 1.09466 0.99822 0.23335 0.35151 0.19652 1.17433 0.81399 0.72772 0.63017 0.81180 0.87764 0.91360 0.01992 0.03854 0.15704 1.17426 0.81411 0.72335 0.65387 0.89124 0.91477 0.87071 0.15794 0.22211 0.09025 1.17444 0.81390 0.74042 0.64164 0.89182 0.73901 0.92009 0.09723 0.02477 0.12809 1.17428 0.81394 0.74158 0.40989 0.88093 0.90764 0.83116 -0.09342 -0.07465 0.11615 1.17443 0.81383 0.76951 0.36713 0.86413 0.82212 0.85308 0.10132 -0.04935 0.12633 1.17438 0.81391 0.75516 0.41718 0.90109 0.90575 0.78477 -0.20223 -0.17060 0.16563 1.17439 0.81401 0.75153 0.56819 0.88506 0.90991 0.81616 0.22855 0.03203 0.22405 1.17434 0.81408 0.74884 0.55239 0.89949 0.90222 0.82906 0.19587 0.03769 0.23129 1.17438 0.81401 0.75175 0.55926 0.90274 0.94672 0.76371 0.04987 0.18703 0.23794 1.17438 0.81404 0.75033 0.55830 0.92592 0.91078 0.77880 0.21181 0.05631 0.24962 1.17452 0.81401 0.78962 0.24808 0.86446 0.78204 0.84809 0.09119 0.14699 0.07148 1.17438 0.81417 0.75102 0.52579 0.87388 0.92483 0.81614 0.08384 0.12781 0.16601 1.17443 0.81415 0.75630 0.53162 0.87000 0.92466 0.80544 0.05535 0.10089 0.17871 1.17442 0.81413 0.75524 0.52456 0.92856 0.90957 0.76480 0.15462 -0.03867 0.23849 1.17442 0.81414 0.75521 0.52234 0.90490 0.93164 0.76700 -0.02072 0.14569 0.23216 1.17436 0.81388 0.75301 0.47825 0.86467 0.87791 0.85960 0.02252 -0.07537 -0.03097 1.17442 0.81417 0.75542 0.53439 0.91405 0.92126 0.76619 0.06749 0.06858 0.22432 1.17440 0.81401 0.75539 0.56419 0.86364 0.86368 0.87745 0.09607 0.15571 0.18785 1.17439 0.81403 0.75088 0.55976 0.87668 0.88135 0.85248 0.13999 0.18306 0.11989 1.17442 0.81415 0.75589 0.52732 0.87261 0.87849 0.85384 0.10022 0.17634 0.07101 1.17441 0.81414 0.75554 0.52265 0.86658 0.87017 0.86788 0.07051 0.10810 0.18939 1.17444 0.81416 0.75866 0.52471 0.88173 0.85761 0.85664 0.17598 0.07116 0.11132 0.51010 0.20258 0.50971 0.24648 0.50830 0.21570 0.51494 0.25861 0.49435 0.18648 0.51531 0.23905 0.51150 0.23440 0.51310 0.22628 0.51577 0.25082 0.51562 0.25452 0.51561 0.25336 0.51604 0.25894 0.51610 0.25791 0.51586 0.25580 0.50967 0.21479 0.51737 0.26976 0.51534 0.25166 0.51555 0.25389 0.51534 0.25139 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 41 42 43 44 O O N C 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 H H -0.284831 -0.283224 -0.427815 -0.164751 -0.512602 -0.171405 0.292485 0.157482 0.454983 -0.403891 -0.385265 -0.387410 -0.430280 0.169529 -0.257882 -0.211547 -0.225720 -0.226766 0.262134 -0.240284 -0.352388 -0.352503 -0.224276 -0.239379 -0.226401 0.287324 0.243817 0.276004 0.226446 0.319169 0.245642 0.254102 0.260621 0.233410 0.229855 0.231030 0.225027 0.225983 0.228339 0.275541 0.212874 0.232997 0.230555 0.233271 0.00000 -4.59659344e-01 2.64815131e-01 -1.03091193e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1683 0.6731 -2.6203 2.9469 -130.7078 -130.3420 -152.7633 -0.2640 11.9503 0.8269 7.2299 7.5957 -14.8256 -0.2640 11.9503 0.8269 -36.8197 15.5911 -8.4969 1.1567 -48.1987 -30.2051 -10.7825 21.0433 -12.1781 -9.2111 -8162.2034 -4291.5559 -857.8054 158.4984 257.5591 -44.9504 -4.1098 -21.5051 61.8390 -2043.5449 -1658.5714 -982.3311 -30.0466 -128.9186 18.9847 0 -1053.572512 7.856E-9 4.439E-5 5.3752582,5.6472324,-11.0224906,-0.1962422,8.8847246,0.6147504 C01 [X(C22H19N1O2)] -0.4596593 0.2648151 -1.0309119 @ 0.000034191 0.000160621 -0.000086119 -0.000022106 -0.000067516 -0.000006472 0.000025408 -0.000155275 -0.000118162 0.000074253 0.000040520 0.000016247 0.000019396 0.000027255 0.000059929 -0.000073908 -0.000158117 0.000090300 -0.000093114 0.000054265 0.000056319 0.000079438 -0.000150212 -0.000014269 0.000001976 0.000034533 -0.000030750 0.000027482 -0.000037221 0.000009626 -0.000040512 0.000031609 0.000034847 0.000004694 -0.000019273 0.000020548 0.000004928 0.000012829 -0.000008806 0.000023256 0.000201854 0.000005223 -0.000010776 0.000024983 0.000002402 0.000014009 -0.000013732 0.000023839 -0.000008800 0.000010175 -0.000005349 0.000011117 -0.000010297 -0.000004189 -0.000054822 -0.000038543 -0.000029948 -0.000009094 -0.000001854 -0.000016438 0.000040298 0.000001721 -0.000037115 0.000058906 0.000009621 0.000049105 -0.000003535 0.000000226 0.000027571 -0.000049988 -0.000027616 0.000002533 0.000001369 0.000023345 -0.000024433 0.000000615 0.000026496 0.000033538 -0.000000020 -0.000016661 -0.000023424 -0.000004965 0.000005048 -0.000020697 0.000004098 0.000014148 0.000013769 -0.000087403 0.000020043 0.000011791 0.000003421 -0.000010333 0.000019154 0.000010511 0.000002701 0.000005316 0.000000237 0.000004132 -0.000005639 -0.000000092 0.000004870 -0.000012483 0.000008681 -0.000000334 0.000011350 0.000001101 -0.000000128 0.000010512 0.000001368 -0.000004538 -0.000002011 -0.000002763 0.000002295 -0.000010900 -0.000000287 -0.000000307 -0.000003820 -0.000016461 -0.000006237 -0.000005465 0.000014446 -0.000001526 -0.000016063 0.000001495 -0.000006165 -0.000018842 0.000010438 0.000013893 0.000003900 0.000001513 -0.000001297 -0.000006425 310.2408999999998 AuxInfo=1/0/N:20,25,17,18,23,24,15,16,12,13,21,22,10,11,5,9,19,7,4,8,6,14,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,22.3,24.1/rA:44OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s1s7;s6;s7;s8;s9;s9;s2s3;s10;s11s15;s12;s13;s14;s17s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s3;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000253330 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:20,25,17,18,23,24,15,16,12,13,21,22,10,11,5,9,19,7,4,8,6,14,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,22.3,24.1/rA:44OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s1s7;s6;s7;s8;s9;s9;s2s3;s10;s11s15;s12;s13;s14;s17s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s3;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19121.inp" -scrdir="/scratch/" chk=000253330-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 000253330 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 16 16 14 12 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000198 0.000049 0.039678 0.012490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.082237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1981.4028446003 288 676 288 87 87 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 44 44 44 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 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:20,25,17,18,23,24,15,16,12,13,21,22,10,11,5,9,19,7,4,8,6,14,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,22.3,24.1/rA:44OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s1s7;s6;s7;s8;s9;s9;s2s3;s10;s11s15;s12;s13;s14;s17s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s3;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.473082 0.000000 3.821853 2.317182 0.000000 2.976022 2.826715 1.485570 0.000000 2.481881 3.254708 2.515662 1.548634 0.000000 1.492121 4.430975 3.154207 2.541335 1.540176 0.000000 2.490168 4.273904 2.457125 1.522915 2.524185 2.871873 0.000000 1.404748 5.342563 3.459877 2.558552 2.826778 2.464170 1.422099 0.000000 2.427050 5.358877 4.508331 3.910591 2.551752 1.517664 4.319377 3.720675 0.000000 3.753649 4.909598 3.178009 2.560123 3.839257 4.283544 1.417344 2.438317 5.731595 0.000000 2.389248 6.661753 4.677851 3.863376 4.225672 3.737396 2.467684 1.416588 4.812403 2.819726 0.000000 2.809820 6.443241 5.633656 4.761742 3.394923 2.556443 4.937023 4.119219 1.416264 6.284137 4.962919 0.000000 3.696843 5.494699 4.969397 4.717592 3.377959 2.534862 5.379087 4.936588 1.416624 6.788178 6.068726 2.444400 0.000000 5.028595 1.274642 1.385486 2.505009 3.241568 4.098042 3.743958 4.796299 5.226602 4.333895 6.047595 6.421748 5.400041 0.000000 4.230180 6.312673 4.465830 3.862178 4.962669 5.127147 2.465560 2.827914 6.499856 1.409593 2.451379 6.876588 7.655186 5.678863 0.000000 3.690110 7.068266 5.080752 4.365887 5.109688 4.899689 2.843342 2.443379 6.105451 2.440557 1.407703 6.301388 7.337754 6.413327 1.418073 0.000000 4.196365 7.456937 6.880638 6.071629 4.619991 3.850855 6.340948 5.522804 2.452842 7.690664 6.296678 1.412745 2.820439 7.537347 8.274190 7.650516 0.000000 4.838002 6.651960 6.347959 6.036447 4.606806 3.838424 6.691405 6.158359 2.456286 8.108052 7.202923 2.826262 1.412572 6.686992 8.932792 8.526349 2.444666 0.000000 6.113778 2.436882 2.466687 3.859604 4.609103 5.195948 4.872154 5.866742 6.280135 5.287160 7.010079 7.579525 6.245183 1.508429 6.520961 7.288711 8.648751 7.506123 0.000000 5.042011 7.551248 7.189715 6.618484 5.121996 4.356301 7.104678 6.406834 2.839887 8.505947 7.304190 2.452272 2.448775 7.656022 9.208994 8.666851 1.414288 1.414202 8.621241 0.000000 7.251362 2.863678 3.720771 4.994892 5.516313 6.164024 6.163614 7.141077 7.042374 6.626852 8.345734 8.364540 6.771889 2.500700 7.898629 8.675558 9.294028 7.889769 1.418424 9.088056 0.000000 6.359422 3.714522 2.946067 4.410886 5.352027 5.681468 5.036278 5.957695 6.881837 5.234167 6.898082 8.182354 6.925160 2.579639 6.269903 7.031044 9.321741 8.240438 1.420153 9.352499 2.447928 0.000000 8.394165 4.266912 4.904753 6.272398 6.833888 7.342248 7.323672 8.266239 8.198221 7.691181 9.395325 9.562249 7.823863 3.810245 8.880535 9.667090 10.460328 8.898045 2.455314 10.167223 1.410118 2.825756 0.000000 7.639952 4.879627 4.348233 5.819813 6.704435 6.945307 6.405681 7.270862 8.064299 6.530515 8.138931 9.406786 7.960720 3.863628 7.470029 8.224961 10.488632 9.214327 2.456958 10.408135 2.824974 1.411971 2.447641 0.000000 8.567221 5.104482 5.159926 6.622288 7.349161 7.685383 7.430446 8.325593 8.658036 7.653897 9.307009 10.036900 8.365939 4.346214 8.696849 9.471291 11.012416 9.514130 2.839233 10.782688 2.448158 2.449106 1.415227 1.414249 0.000000 3.889439 2.567153 2.086907 1.106296 2.161896 3.475301 2.173420 3.368959 4.699848 2.767445 4.557173 5.427390 5.482721 2.636405 4.129411 4.855139 6.679892 6.723260 4.068318 7.248788 5.076247 4.769398 6.402335 6.162899 6.867206 0.000000 2.712754 3.909354 3.448358 2.184954 1.106608 2.169628 2.873383 3.047645 2.802471 4.083363 4.312323 3.183642 3.811270 4.124825 5.102661 5.187228 4.359852 4.835800 5.568614 5.065993 6.429565 6.351181 7.786884 7.724543 8.358258 2.416957 0.000000 3.440366 2.673594 2.672326 2.180114 1.102406 2.182215 3.468880 3.888325 2.791077 4.701490 5.298671 3.785426 3.163707 2.916677 5.921610 6.162015 4.795699 4.320095 4.240899 5.020094 4.906637 5.209567 6.246558 6.489657 6.934234 2.552815 1.783641 0.000000 2.109188 4.307239 2.793912 2.737735 2.172447 1.111129 3.101437 2.836118 2.164788 4.416971 4.043829 3.414571 2.679161 3.715137 5.275261 5.116061 4.587819 4.072846 4.553483 4.855202 5.542224 4.894184 6.603152 6.072979 6.834302 3.783764 3.083815 2.545674 0.000000 3.816132 3.233578 1.020586 2.158930 3.157550 3.362066 2.553530 3.369417 4.765882 3.138098 4.416324 5.917672 5.222590 2.099307 4.233433 4.768505 7.190356 6.630815 2.631758 7.500509 4.001193 2.602145 4.981215 3.948538 4.963052 2.921408 4.124495 3.448144 2.758808 0.000000 4.648704 4.522695 3.131138 2.748064 4.213140 4.929450 2.167649 3.428711 6.390573 1.097299 3.916935 7.032842 7.341354 4.017361 2.177082 3.438092 8.419810 8.678781 4.901719 9.159906 6.181196 4.889122 7.222470 6.153243 7.215045 2.606391 4.485491 4.898198 5.001501 3.226545 0.000000 2.568201 7.500850 5.528252 4.722513 4.809003 4.040958 3.446778 2.165015 4.836672 3.913771 1.094344 4.782435 6.095791 6.894249 3.453327 2.189736 6.002157 7.096437 7.836111 7.060157 9.143871 7.714543 10.174908 8.915182 10.075368 5.476159 4.838663 5.864755 4.379789 5.233147 5.010904 0.000000 2.471155 6.691992 5.714937 4.649447 3.474048 2.757884 4.550465 3.613927 2.170943 5.791749 4.271946 1.094340 3.432481 6.645191 6.235541 5.575950 2.183551 3.920419 7.880509 3.446830 8.786587 8.410920 10.019917 9.695426 10.433066 5.260568 3.056214 4.119665 3.735968 5.978475 6.609453 4.047392 0.000000 4.055855 4.967127 4.497678 4.574373 3.448077 2.734152 5.375472 5.129748 2.180819 6.734545 6.329105 3.439894 1.097556 4.770439 7.688894 7.507020 3.917974 2.176524 5.424179 3.441310 5.868953 6.094770 6.841241 7.039804 7.373651 5.363385 4.139345 3.049680 2.468264 4.701765 7.187084 6.473868 4.339061 0.000000 5.324736 6.963917 5.226001 4.736924 5.945659 6.196999 3.455095 3.922675 7.585124 2.177826 3.443716 7.957195 8.725918 6.332691 1.094763 2.186014 9.351471 10.014554 7.066437 10.297353 8.430154 6.713333 9.338599 7.824100 9.074946 4.851434 6.066487 6.860393 6.306966 4.974964 2.511398 4.362636 7.291906 8.723798 0.000000 4.556907 8.154753 6.145112 5.461392 6.165407 5.862747 3.938919 3.434335 6.980490 3.435794 2.168462 7.062389 8.228962 7.477427 2.184259 1.095589 8.356862 9.365832 8.294387 9.426230 9.694288 7.941616 10.637616 9.070709 10.361997 5.928949 6.195415 7.229335 6.070823 5.772419 4.347542 2.521676 6.273333 8.439370 2.521320 0.000000 4.837298 8.354858 7.773493 6.843157 5.431426 4.729771 6.989517 6.093929 3.443587 8.275354 6.706367 2.175681 3.916353 8.476894 8.748213 8.035960 1.095938 3.438529 9.644001 2.178919 10.316841 10.310099 11.509061 11.506640 12.061820 7.387831 5.005327 5.688257 5.541309 8.090692 9.042457 6.309356 2.513912 5.013875 9.801842 8.652776 0.000000 5.804133 7.040894 6.918428 6.785214 5.409270 4.709959 7.545918 7.092938 3.446691 8.953500 8.167033 3.921999 2.176547 7.093353 9.830508 9.472759 3.439425 1.095750 7.755568 2.180362 7.968406 8.514341 8.868287 9.365886 9.527032 7.454971 5.728114 4.962337 4.770607 7.188593 9.465351 8.079084 5.016113 2.502287 10.902305 10.326130 4.346480 0.000000 6.104740 8.500889 8.253013 7.689061 6.177467 5.451972 8.189428 7.473557 3.935675 9.586690 8.325110 3.445444 3.442419 8.660909 10.273057 9.696415 2.182092 2.181282 9.597289 1.095788 9.982462 10.356880 11.029552 11.373463 11.684493 8.283388 6.070602 6.019779 5.930724 8.574155 10.238896 8.022281 4.353848 4.346566 11.360409 10.423084 2.512709 2.513980 0.000000 7.370050 2.505044 3.995125 5.048443 5.369590 6.171574 6.382441 7.361321 6.907380 6.947497 8.650052 8.174486 6.578098 2.651168 8.290662 9.055687 9.016139 7.596353 2.160339 8.762974 1.094947 3.428676 2.191866 3.919476 3.450674 4.999395 6.181011 4.601571 5.696265 4.501484 6.496603 9.437137 8.640126 5.730506 8.867401 10.111904 10.019690 7.643410 9.609141 0.000000 5.792903 4.068301 2.681038 4.034338 5.130945 5.353836 4.348859 5.233026 6.677180 4.411790 6.034229 7.903545 6.913345 2.835800 5.323333 6.069900 9.127412 8.285501 2.197158 9.300762 3.451096 1.097108 3.922009 2.163090 3.432719 4.488819 6.097944 5.218472 4.589947 2.056535 4.152181 6.865972 8.013305 6.189631 5.743741 6.936117 10.068248 8.675462 10.343881 4.343490 0.000000 9.295364 4.918681 5.857189 7.164894 7.615323 8.160818 8.299438 9.238768 8.900549 8.702926 10.408701 10.258705 8.406726 4.674566 9.923355 10.714601 11.066585 9.374063 3.445930 10.670755 2.174134 3.921198 1.095452 3.441050 2.180462 7.234233 8.531646 6.922167 7.451844 6.008471 8.208963 11.175641 10.779654 7.407347 10.383389 11.698877 12.120983 9.239413 11.470001 2.529036 5.017347 0.000000 8.060268 5.842689 5.016298 6.450975 7.409625 7.521525 6.818610 7.609595 8.684580 6.811615 8.320498 10.003922 8.636929 4.751394 7.581827 8.304726 11.118382 9.907327 3.447781 11.080661 3.920357 2.175537 3.441229 1.095472 2.179690 6.853601 8.431381 7.310340 6.606485 4.442077 6.476421 9.067334 10.242128 7.736110 7.848780 9.055842 12.121011 10.079776 12.057092 5.014738 2.481913 4.347627 0.000000 9.570807 6.175113 6.233833 7.703183 8.423923 8.703118 8.465526 9.332055 9.642202 8.643550 10.265836 11.033898 9.287022 5.441716 9.629193 10.398408 11.979459 10.392699 3.934880 11.694062 3.441284 3.441585 2.182167 2.180010 1.095648 7.954974 9.442535 8.000447 7.812469 5.981005 8.196666 11.013283 11.453847 8.264460 9.958661 11.249933 13.039924 10.338236 12.568516 4.360567 4.333245 2.514017 2.511243 0.000000 C22H19NO2 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 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:20,25,17,18,23,24,15,16,12,13,21,22,10,11,5,9,19,7,4,8,6,14,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,22.3,24.1/rA:44OO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s1s7;s6;s7;s8;s9;s9;s2s3;s10;s11s15;s12;s13;s14;s17s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s3;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2560277 0.1406588 0.0997107 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= 17766 NPrTT= 91533 LenC2= 14905 LenP2D= 46238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.84D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 275 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.19691754044 -1053.14566020801 0.051257332436 -1053.39453755929 -0.248877351280 -1053.50045582941 -0.105918270129 -1053.56607737011 -0.065621540695 -1053.57124332890 -0.005165958790 -1053.57203808423 -0.000794755327 -1053.57225298199 -0.000214897762 -1053.57226543982 -0.000012457828 -1053.57253374451 -0.000268304695 -1053.57254586073 -0.000012116216 -1053.57254018286 0.000005677871 -1053.57254706247 -0.000006879613 -1053.57254733790 -0.000000275433 -1053.57254734373 -0.000000005826 -1053.57254734376 -0.000000000034 -1053.57254734388 -0.000000000114 -1053.57254734390 -0.000000000019 -1053.57254734 18 1.048187826436e+03 -6.414364403805e+03 2.331201185424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652452 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= 720000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.18D+02 8.04D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.37D+02 1.89D+00. 132 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.19D-01 5.87D-02. 132 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.64D-04 9.03D-04. 98 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.22D-08 1.53D-05. 12 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.86D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.62D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 641 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.180 9.970 286.350 10.236 -14.174 161.470 498.553 27.681 520.405 17.111 -50.086 327.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7388.600S 2018-02-15T06:23:45.000+01:00 -18.79280 -18.73405 -14.03160 -10.00423 -9.96906 -9.96805 -9.95549 -9.92901 -9.92508 -9.92124 -9.92086 -9.92055 -9.91760 -9.91730 -9.91479 -9.91389 -9.91371 -9.90808 -9.90784 -9.90751 -9.90737 -9.90646 -9.90615 -9.90481 -9.90325 -0.97139 -0.94735 -0.85118 -0.78987 -0.78551 -0.77691 -0.73836 -0.71056 -0.69374 -0.68736 -0.67756 -0.67387 -0.66619 -0.61762 -0.59177 -0.57323 -0.55890 -0.55541 -0.54838 -0.53529 -0.53461 -0.51171 -0.49236 -0.47233 -0.46823 -0.45703 -0.43813 -0.43534 -0.42659 -0.41269 -0.40831 -0.40421 -0.39686 -0.39539 -0.39115 -0.38557 -0.38028 -0.37742 -0.37207 -0.36297 -0.35727 -0.35158 -0.34784 -0.33137 -0.32679 -0.32395 -0.31969 -0.31821 -0.31417 -0.31036 -0.30273 -0.29796 -0.28306 -0.27206 -0.24047 -0.23926 -0.23368 -0.22632 -0.22621 -0.21710 -0.20627 -0.19665 -0.07746 -0.05051 -0.04850 -0.04060 -0.03789 -0.03247 0.00661 0.04655 0.05811 0.07930 0.08940 0.09369 0.09430 0.09669 0.09866 0.10315 0.11078 0.12131 0.12233 0.12804 0.13137 0.13365 0.13628 0.14157 0.14525 0.15491 0.15611 0.15981 0.16252 0.16686 0.17625 0.17669 0.18234 0.19196 0.19627 0.20319 0.20589 0.21157 0.22312 0.22818 0.23464 0.23854 0.24543 0.24918 0.25544 0.26120 0.26774 0.26866 0.27169 0.27851 0.28004 0.28110 0.28781 0.29543 0.29773 0.30766 0.31849 0.32379 0.32572 0.32696 0.32899 0.33840 0.34049 0.34472 0.35008 0.35234 0.35637 0.36118 0.36350 0.36821 0.37245 0.37385 0.37541 0.37772 0.38776 0.38915 0.39160 0.39289 0.39821 0.40209 0.40532 0.40725 0.41040 0.41384 0.41641 0.42267 0.42817 0.43246 0.43549 0.43837 0.45556 0.46092 0.46725 0.47762 0.48175 0.49044 0.49489 0.49883 0.50725 0.51535 0.52729 0.54410 0.55098 0.57377 0.58035 0.58702 0.59871 0.60621 0.61087 0.61439 0.61559 0.62194 0.63113 0.64253 0.65124 0.65780 0.66193 0.66617 0.67679 0.68926 0.70701 0.71079 0.72977 0.74416 0.76092 0.77781 0.80157 0.81158 0.84165 0.86611 0.87150 0.88605 0.89767 0.90203 0.91147 0.91907 0.92385 0.93199 0.94592 0.95941 0.96411 0.97250 0.97697 1.00048 1.00691 1.01082 1.02847 1.04160 1.05020 1.06637 1.08583 1.10136 1.11161 1.12039 1.13163 1.14543 1.16347 1.17294 1.18919 1.19647 1.21860 1.23869 1.25528 1.26008 1.26641 1.28940 1.31542 1.34282 1.37371 1.42217 1.46887 1.47573 1.50456 1.55160 1.72483 1.84137 22.27164 22.31292 22.36684 22.49264 22.51893 22.53609 22.54331 22.55598 22.57396 22.58515 22.59775 22.63238 22.65466 22.66247 22.66657 22.67036 22.67357 22.68756 22.69934 22.76438 22.77722 22.78085 31.50995 41.57184 41.58553 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 41 42 43 44 O O N C 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 H H -0.284809 -0.283212 -0.427807 -0.164730 -0.512753 -0.171427 0.292600 0.157388 0.454992 -0.403941 -0.385236 -0.387429 -0.430282 0.169503 -0.257900 -0.211548 -0.225695 -0.226763 0.262114 -0.240284 -0.352402 -0.352470 -0.224257 -0.239383 -0.226415 0.287320 0.243856 0.276053 0.226460 0.319166 0.245646 0.254104 0.260629 0.233415 0.229862 0.231033 0.225017 0.225984 0.228342 0.275551 0.212871 0.232992 0.230559 0.233283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.284809 -0.283212 -0.108640 0.122590 0.007155 0.055033 0.292600 0.157388 0.454992 -0.158295 -0.131131 -0.126800 -0.196868 0.169503 -0.028038 0.019485 -0.000679 -0.000779 0.262114 -0.011941 -0.076850 -0.139599 0.008736 -0.008824 0.006869 0.00000 -4.77528033e-01 2.97355099e-01 -1.01379464e+00 2.92179760e+02 9.96977972e+00 2.86350137e+02 1.02363318e+01 -1.41741270e+01 1.61469754e+02 -0.0007 0.0003 0.0008 0.9515 5.8534 8.9517 21.0268 23.9886 26.8699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9062 23.8406 26.7930 43.9134 46.5336 54.9664 78.8190 118.7598 128.9053 165.8503 182.1870 215.9450 219.1173 256.4537 283.4166 286.0907 315.8209 378.8061 397.7618 401.7137 403.1290 420.2051 462.7725 489.2099 515.6353 524.5257 528.9337 548.4318 564.4244 569.8137 613.3506 615.4389 617.2912 660.2798 674.9911 694.3666 703.7429 706.5486 724.0518 746.3961 762.1229 765.8691 793.3185 818.6290 847.0742 853.9383 856.5448 865.9820 890.2136 891.9257 914.6997 929.6727 936.4845 952.1259 980.1926 982.2395 984.5526 989.6531 990.2295 996.3092 1000.1571 1006.3248 1024.7091 1026.8574 1030.3680 1062.8234 1082.7409 1084.4311 1087.2831 1110.5714 1131.3377 1166.0343 1172.5895 1173.1583 1183.2866 1186.1101 1188.2310 1192.0676 1207.7749 1219.8400 1240.5991 1253.0806 1278.7369 1308.8119 1316.6425 1320.1341 1331.1950 1343.8482 1360.5814 1385.1970 1386.5272 1388.3430 1431.1194 1439.6729 1444.2757 1453.5053 1456.3022 1475.7892 1485.4966 1488.0963 1564.6737 1584.7649 1595.9870 1601.9770 1611.3809 1616.9104 1617.9745 2958.2457 3009.3696 3020.9022 3090.7799 3114.8653 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