Gaussian 09 GINC-KIMIK2123 CBGUSER 000033381 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1618999999999 0 1 AuxInfo=1/0/N:14,15,10,11,17,8,9,6,7,16,12,13,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.2,16.2,17.2/rA:40NNN2N2N2CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s6;s7;s1s3s5;s2s3s4;s8;s9;s4s5;s16;s6;s7;s8;s8;s9;s9;s1;s2;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9438.inp" -scrdir="/scratch/" chk=000033381.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000033381 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 14 14 14 14 14 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 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 17 17 6 12 24 7 13 25 12 13 13 16 12 16 8 10 18 9 11 19 14 20 21 15 22 23 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 40 1.4481 1.3832 1.0136 1.4293 1.4118 1.0137 1.356 1.3427 1.3428 1.3429 1.3559 1.3428 1.5333 1.5253 1.0978 1.5334 1.5252 1.0979 1.5235 1.0967 1.0974 1.5235 1.0974 1.0968 1.0952 1.0961 1.0947 1.0954 1.0963 1.0947 1.0942 1.0949 1.0947 1.0942 1.0949 1.0946 1.4908 1.094 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 7 7 13 12 13 12 1 1 1 8 8 10 2 2 2 9 9 11 6 6 6 14 14 20 7 7 7 15 15 22 6 6 6 26 26 27 7 7 7 29 29 30 1 1 3 2 2 3 8 8 8 32 32 33 9 9 9 35 35 36 4 4 5 16 16 16 38 38 39 1 1 1 2 2 2 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 12 24 24 13 25 25 13 16 16 8 10 18 10 18 18 9 11 19 11 19 19 14 20 21 20 21 21 15 22 23 22 23 23 26 27 28 27 28 28 29 30 31 30 31 31 3 5 5 3 4 4 32 33 34 33 34 34 35 36 37 36 37 37 5 17 17 38 39 40 39 40 40 123.5602 119.4218 116.8829 122.8519 120.5789 116.4102 114.451 113.3678 114.4533 110.2476 108.6348 110.2969 110.9446 107.6205 109.0893 110.2471 108.6331 110.7295 110.9463 107.323 108.9577 112.6793 109.4287 110.2589 108.7744 108.6118 106.9105 112.6738 110.2778 109.423 108.6225 108.7774 106.888 110.6372 111.2839 111.9703 107.9031 107.4224 107.4308 110.6084 111.3026 112.1338 107.8309 107.3541 107.4068 117.7822 117.7535 124.4643 116.6804 116.6844 126.6351 111.7717 109.9777 110.9603 107.6142 108.4193 107.9596 111.7689 109.9727 110.9694 107.6159 108.421 107.9548 126.6284 116.6792 116.6923 109.7177 110.8325 110.792 108.694 108.7058 108.0358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 24 24 24 6 6 24 24 13 13 13 25 25 25 7 7 25 25 13 13 12 12 16 16 13 13 16 16 12 12 1 1 1 10 10 10 18 18 18 1 1 1 8 8 8 18 18 18 2 2 2 11 11 11 19 19 19 2 2 2 9 9 9 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 13 13 13 13 12 12 13 13 13 13 16 16 12 12 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 8 10 18 8 10 18 3 5 3 5 9 11 19 9 11 19 3 4 3 4 1 5 2 4 2 3 5 17 1 3 4 17 14 20 21 14 20 21 14 20 21 26 27 28 26 27 28 26 27 28 15 22 23 15 22 23 15 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 160.0726 -78.1596 41.3587 -24.2894 97.4784 -143.0033 0.0035 179.915 -175.7369 4.1746 160.0695 -78.1621 41.4536 -24.6805 97.0879 -143.2964 -0.1673 179.9176 -175.6018 4.4831 179.9194 0.0144 -179.9213 -0.0158 179.9206 0.0152 -0.0135 -179.9236 -179.918 -0.013 0.0127 179.9228 -59.5943 179.2564 61.9359 -179.983 58.8676 -58.4528 60.7431 -60.4062 -177.7267 -178.4007 -58.4506 61.8019 -57.0595 62.8906 -176.8568 61.3291 -178.7208 -58.4682 -59.5992 61.9545 179.2553 -179.9865 -58.4328 58.868 61.0809 -177.3654 -60.0646 -178.2248 -58.3724 61.9751 -56.8843 62.9681 -176.6844 61.0593 -179.0883 -58.7408 64.4456 -176.0884 -56.7087 -174.0328 -54.5668 64.8129 -58.0148 61.4511 -179.1692 64.4655 -176.0716 -56.6955 -58.023 61.4399 -179.1839 -174.0218 -54.5589 64.8173 89.1407 -150.8151 -30.8926 -90.7785 29.2657 149.1882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 9964 LenP2D= 31600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.25D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00209 0.00325 0.00361 0.00432 0.00454 0.00455 0.00888 0.01138 0.01375 0.01402 0.01547 0.01887 0.01920 0.02283 0.02413 0.02449 0.03431 0.03507 0.03997 0.04113 0.04531 0.04569 0.04758 0.04821 0.04840 0.05314 0.05507 0.05527 0.05579 0.05595 0.05611 0.05614 0.05686 0.05695 0.06158 0.06227 0.07307 0.07572 0.08554 0.08612 0.12359 0.12376 0.15503 0.15696 0.15967 0.15987 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16021 0.16044 0.16089 0.16210 0.16414 0.16922 0.17229 0.18019 0.18046 0.21919 0.21945 0.22026 0.22252 0.24788 0.24997 0.25022 0.25127 0.25385 0.25956 0.29122 0.29550 0.29862 0.30027 0.30138 0.31070 0.33830 0.33911 0.33923 0.33974 0.33977 0.34047 0.34063 0.34107 0.34150 0.34207 0.34225 0.34258 0.34260 0.34278 0.34282 0.34299 0.34302 0.34317 0.34329 0.34355 0.34447 0.35065 0.38207 0.39463 0.45212 0.45375 0.45504 0.48957 0.50252 0.51395 0.53497 0.55696 0.56417 0.57153 RFO step: Lambda=-1.10814363D-07. 1 2 3 0.00160693 0.00000149 0.00000000 0.00000141 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.79133 2.58837 1.93207 2.79112 2.58844 1.93205 2.59234 2.59241 2.61773 2.58320 2.61810 2.58305 2.92485 2.92576 2.09026 2.92499 2.92577 2.09035 2.91708 2.09178 2.09940 2.91707 2.09938 2.09176 2.08998 2.09045 2.08543 2.08997 2.09044 2.08541 2.08835 2.08855 2.08985 2.08834 2.08855 2.08985 2.84880 2.09118 2.08105 2.08133 2.17867 2.09161 2.00926 2.17860 2.09183 2.00914 1.99224 2.00435 2.00425 1.91078 1.93772 1.85710 1.95618 1.90959 1.88955 1.91083 1.93787 1.85723 1.95621 1.90935 1.88942 1.98584 1.88198 1.90278 1.91500 1.92206 1.85094 1.98577 1.90286 1.88198 1.92205 1.91501 1.85095 1.92998 1.93671 1.92215 1.88882 1.89063 1.89438 1.92992 1.93674 1.92199 1.88885 1.89074 1.89441 2.07086 2.02202 2.19027 2.07075 2.02212 2.19029 1.94393 1.94018 1.93435 1.88484 1.87496 1.88292 1.94384 1.94021 1.93432 1.88486 1.87501 1.88295 2.18496 2.04877 2.04927 1.91766 1.92489 1.92537 1.88238 1.88047 1.93205 2.65792 -1.45631 0.59599 -0.57994 1.58902 -2.64186 -0.05046 3.09997 -3.09984 0.05059 2.65817 -1.45588 0.59643 -0.57927 1.58986 -2.64101 -0.04992 3.09786 -3.09972 0.04807 -3.13437 -0.00255 -3.13252 0.00222 3.13229 -0.00263 0.00341 -3.11685 3.13531 0.00324 -0.00369 3.11656 -1.12938 3.02548 1.02333 2.99567 0.86735 -1.13480 0.89952 -1.22880 3.05224 3.06908 -1.11792 0.98008 -1.07116 1.02503 3.12303 1.03664 3.13282 -1.05237 -1.12890 1.02381 3.02600 2.99590 -1.13457 0.86762 0.90005 3.05276 -1.22823 3.06891 -1.11806 0.97990 -1.07113 1.02509 3.12305 1.03630 3.13251 -1.05271 1.01114 3.11397 -1.07526 3.12108 -1.05928 1.03468 -1.13104 0.97179 3.06575 1.01135 3.11417 -1.07503 -1.13087 0.97195 3.06594 3.12124 -1.05912 1.03486 1.54160 -2.66880 -0.52914 -1.58036 0.49242 2.63209 0.00004 0.00001 -0.00001 0.00008 0.00000 -0.00001 -0.00004 -0.00001 0.00007 -0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00010 0.00003 0.00004 0.00016 0.00018 -0.00001 0.00011 0.00004 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00004 -0.00007 0.00002 -0.00002 -0.00006 -0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00009 -0.00013 0.00005 0.00004 -0.00012 -0.00010 -0.00007 -0.00005 0.00014 -0.00012 -0.00004 0.00006 0.00005 -0.00009 0.00014 -0.00010 -0.00003 0.00004 0.00004 -0.00010 0.00016 -0.00019 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0.00108 0.00113 0.00116 0.00114 0.00120 0.00122 0.00124 0.00128 0.00132 0.00114 0.00119 0.00122 0.00103 0.00108 0.00111 0.00010 -0.00001 0.00022 -0.00012 -0.00023 0.00000 0.00006 0.00002 -0.00001 0.00013 0.00004 -0.00002 -0.00006 -0.00006 0.00004 -0.00001 0.00003 -0.00003 -0.00012 0.00005 -0.00004 -0.00016 0.00004 -0.00007 -0.00008 0.00001 0.00002 -0.00007 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00006 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00015 0.00010 0.00008 0.00001 -0.00003 -0.00006 -0.00001 -0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00011 -0.00014 0.00007 0.00011 0.00008 -0.00010 0.00022 0.00004 0.00006 -0.00012 -0.00009 -0.00009 0.00004 0.00023 -0.00014 0.00007 -0.00012 0.00007 0.00003 -0.00005 -0.00001 -0.00003 0.00000 0.00007 0.00007 -0.00004 -0.00004 -0.00006 -0.00001 0.00007 -0.00006 -0.00002 0.00008 -0.00001 -0.00007 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00001 -0.00013 0.00007 0.00005 0.00005 0.00000 -0.00005 -0.00125 -0.00126 -0.00123 -0.00134 -0.00134 -0.00132 -0.00071 0.00027 -0.00063 0.00036 -0.00127 -0.00127 -0.00131 -0.00207 -0.00207 -0.00211 -0.00013 -0.00022 0.00064 0.00056 0.00098 -0.00011 -0.00012 -0.00003 -0.00010 -0.00019 0.00057 -0.00082 -0.00062 0.00044 -0.00069 0.00071 -0.00019 -0.00037 -0.00040 -0.00016 -0.00033 -0.00037 -0.00026 -0.00043 -0.00047 -0.00033 -0.00029 -0.00030 -0.00039 -0.00034 -0.00036 -0.00030 -0.00025 -0.00027 -0.00005 -0.00026 -0.00026 0.00005 -0.00016 -0.00016 -0.00018 -0.00039 -0.00038 -0.00032 -0.00028 -0.00027 -0.00038 -0.00033 -0.00033 -0.00014 -0.00009 -0.00009 0.00088 0.00092 0.00088 0.00114 0.00118 0.00114 0.00100 0.00104 0.00100 0.00096 0.00098 0.00094 0.00107 0.00109 0.00105 0.00125 0.00128 0.00124 0.00034 0.00037 0.00039 -0.00094 -0.00091 -0.00089 0.00009 0.00002 0.00000 0.00014 -0.00006 0.00001 -0.00002 0.00010 0.00022 -0.00002 0.00014 0.00000 -0.00011 0.00004 0.00000 -0.00016 0.00004 -0.00003 -0.00015 0.00003 0.00000 -0.00014 0.00000 0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00005 0.00001 -0.00002 -0.00001 0.00004 0.00007 -0.00011 0.00005 -0.00010 -0.00001 -0.00002 -0.00006 -0.00008 0.00008 -0.00013 -0.00008 0.00009 0.00007 -0.00005 0.00011 -0.00021 -0.00017 0.00012 0.00015 -0.00002 0.00006 0.00003 -0.00004 0.00002 0.00000 -0.00007 0.00008 -0.00006 0.00000 -0.00001 0.00004 -0.00008 -0.00004 -0.00002 -0.00014 0.00005 0.00010 0.00005 -0.00004 0.00001 -0.00012 0.00005 0.00008 0.00004 -0.00002 -0.00005 0.00006 0.00001 0.00001 -0.00002 0.00010 -0.00005 -0.00003 0.00005 -0.00011 0.00004 0.00010 -0.00006 -0.00001 0.00003 -0.00010 0.00003 0.00011 -0.00006 -0.00003 -0.00016 0.00008 0.00005 -0.00003 -0.00008 0.00012 -0.00095 -0.00087 -0.00104 -0.00094 -0.00085 -0.00102 -0.00066 0.00025 -0.00068 0.00023 -0.00097 -0.00089 -0.00112 -0.00183 -0.00175 -0.00198 0.00002 -0.00041 0.00085 0.00042 0.00104 0.00004 -0.00029 0.00019 -0.00014 -0.00061 0.00087 -0.00076 -0.00079 0.00018 -0.00067 0.00096 -0.00018 -0.00026 -0.00016 -0.00013 -0.00021 -0.00012 -0.00019 -0.00027 -0.00017 -0.00001 0.00002 -0.00002 0.00007 0.00009 0.00006 0.00019 0.00022 0.00018 -0.00001 0.00000 -0.00012 0.00010 0.00010 -0.00002 -0.00006 -0.00005 -0.00017 -0.00004 -0.00001 -0.00004 0.00004 0.00007 0.00004 0.00029 0.00033 0.00030 0.00213 0.00223 0.00222 0.00222 0.00231 0.00230 0.00214 0.00223 0.00222 0.00219 0.00227 0.00226 0.00221 0.00229 0.00228 0.00229 0.00236 0.00235 0.00044 0.00036 0.00061 -0.00106 -0.00114 -0.00090 2.79142 2.58839 1.93207 2.79127 2.58838 1.93206 2.59232 2.59251 2.61795 2.58318 2.61824 2.58305 2.92473 2.92580 2.09026 2.92482 2.92581 2.09031 2.91693 2.09181 2.09940 2.91693 2.09939 2.09179 2.08995 2.09043 2.08541 2.08993 2.09043 2.08540 2.08834 2.08853 2.08986 2.08833 2.08852 2.08987 2.84884 2.09120 2.08103 2.08133 2.17871 2.09168 2.00915 2.17865 2.09173 2.00913 1.99222 2.00428 2.00417 1.91086 1.93759 1.85702 1.95628 1.90967 1.88950 1.91095 1.93767 1.85706 1.95633 1.90950 1.88941 1.98590 1.88201 1.90274 1.91502 1.92206 1.85087 1.98585 1.90280 1.88198 1.92204 1.91506 1.85087 1.92995 1.93669 1.92201 1.88887 1.89073 1.89443 1.92988 1.93675 1.92187 1.88890 1.89082 1.89445 2.07084 2.02196 2.19033 2.07076 2.02213 2.19028 1.94403 1.94013 1.93431 1.88489 1.87486 1.88296 1.94394 1.94015 1.93431 1.88490 1.87491 1.88298 2.18508 2.04871 2.04924 1.91750 1.92497 1.92542 1.88235 1.88039 1.93217 2.65696 -1.45718 0.59495 -0.58088 1.58816 -2.64289 -0.05112 3.10022 -3.10052 0.05082 2.65720 -1.45677 0.59531 -0.58110 1.58812 -2.64298 -0.04990 3.09746 -3.09887 0.04849 -3.13333 -0.00251 -3.13281 0.00241 3.13214 -0.00324 0.00428 -3.11761 3.13451 0.00343 -0.00437 3.11752 -1.12956 3.02523 1.02317 2.99554 0.86714 -1.13492 0.89934 -1.22906 3.05207 3.06907 -1.11790 0.98005 -1.07109 1.02513 3.12308 1.03682 3.13304 -1.05219 -1.12891 1.02381 3.02588 2.99600 -1.13447 0.86760 0.89999 3.05271 -1.22841 3.06887 -1.11806 0.97986 -1.07109 1.02516 3.12309 1.03659 3.13284 -1.05242 1.01326 3.11620 -1.07305 3.12329 -1.05696 1.03698 -1.12890 0.97403 3.06797 1.01355 3.11644 -1.07277 -1.12865 0.97423 3.06821 3.12353 -1.05677 1.03721 1.54204 -2.66844 -0.52853 -1.58142 0.49128 2.63120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.008981 0.001607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.691824e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 17 17 6 12 24 7 13 25 12 13 13 16 12 16 8 10 18 9 11 19 14 20 21 15 22 23 26 27 28 29 30 31 32 33 34 35 36 37 17 38 39 40 1.4771 1.3697 1.0224 1.477 1.3697 1.0224 1.3718 1.3718 1.3852 1.367 1.3854 1.3669 1.5478 1.5482 1.1061 1.5478 1.5482 1.1062 1.5437 1.1069 1.111 1.5436 1.1109 1.1069 1.106 1.1062 1.1036 1.106 1.1062 1.1036 1.1051 1.1052 1.1059 1.1051 1.1052 1.1059 1.5075 1.1066 1.1012 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 7 7 13 12 13 12 1 1 1 8 8 10 2 2 2 9 9 11 6 6 6 14 14 20 7 7 7 15 15 22 6 6 6 26 26 27 7 7 7 29 29 30 1 1 3 2 2 3 8 8 8 32 32 33 9 9 9 35 35 36 4 4 5 16 16 16 38 38 39 1 1 1 2 2 2 3 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 12 24 24 13 25 25 13 16 16 8 10 18 10 18 18 9 11 19 11 19 19 14 20 21 20 21 21 15 22 23 22 23 23 26 27 28 27 28 28 29 30 31 30 31 31 3 5 5 3 4 4 32 33 34 33 34 34 35 36 37 36 37 37 5 17 17 38 39 40 39 40 40 124.8289 119.8401 115.1222 124.8245 119.8532 115.1153 114.1468 114.8405 114.8351 109.4797 111.0233 106.4039 112.0811 109.4116 108.263 109.4825 111.032 106.4113 112.0828 109.3977 108.256 113.7801 107.8295 109.0212 109.7217 110.1258 106.0511 113.776 109.0258 107.8293 110.1252 109.7221 106.0514 110.58 110.9653 110.1308 108.2212 108.325 108.5397 110.5765 110.9671 110.1219 108.2234 108.3317 108.5418 118.6515 115.8531 125.4933 118.6452 115.8591 125.4945 111.3787 111.1644 110.8298 107.9935 107.4275 107.8833 111.3736 111.1659 110.8284 107.9947 107.4301 107.8849 125.1893 117.3857 117.4144 109.874 110.288 110.3156 107.8522 107.743 110.6984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 24 24 24 6 6 24 24 13 13 13 25 25 25 7 7 25 25 13 13 12 12 16 16 13 13 16 16 12 12 1 1 1 10 10 10 18 18 18 1 1 1 8 8 8 18 18 18 2 2 2 11 11 11 19 19 19 2 2 2 9 9 9 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 13 13 13 13 12 12 13 13 13 13 16 16 12 12 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 8 10 18 8 10 18 3 5 3 5 9 11 19 9 11 19 3 4 3 4 1 5 2 4 2 3 5 17 1 3 4 17 14 20 21 14 20 21 14 20 21 26 27 28 26 27 28 26 27 28 15 22 23 15 22 23 15 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 152.2874 -83.4404 34.1479 -33.2281 91.044 -151.3677 -2.8913 177.6151 -177.6079 2.8985 152.3017 -83.4161 34.1729 -33.1899 91.0924 -151.3186 -2.8604 177.4946 -177.6009 2.7541 -179.5864 -0.1461 -179.4804 0.1273 179.4668 -0.1506 0.1956 -178.5823 179.64 0.1858 -0.2117 178.566 -64.7088 173.3474 58.6327 171.6394 49.6956 -65.0191 51.5389 -70.405 174.8804 175.8453 -64.052 56.1542 -61.3727 58.73 178.9362 59.3949 179.4976 -60.2963 -64.6814 58.6599 173.3771 171.6524 -65.0063 49.7109 51.5689 174.9102 -70.3726 175.8356 -64.06 56.1441 -61.3712 58.7332 178.9374 59.3754 179.4798 -60.316 57.9338 178.4173 -61.608 178.8245 -60.692 59.2826 -64.8039 55.6797 175.6543 57.9462 178.4287 -61.5945 -64.794 55.6886 175.6653 178.8341 -60.6834 59.2934 88.327 -152.9113 -30.3173 -90.5479 28.2138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 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1.385441 2.523679 4.240543 3.741877 5.630609 3.302219 4.715478 0.000000 3.567611 1.369743 1.371847 1.385243 2.740195 4.240796 2.523564 5.630850 3.741958 4.715568 3.302044 2.302935 0.000000 3.056836 6.771207 4.664707 6.582793 4.957180 2.589443 6.733131 1.543651 8.218510 3.954575 6.375807 4.112366 5.891646 0.000000 6.770334 3.056540 4.665092 4.958017 6.583165 6.732449 2.589440 8.217966 1.543647 6.374548 3.954619 5.891094 4.112270 8.865873 0.000000 3.557181 3.557234 2.758800 1.366972 1.366890 4.840906 4.840781 5.974905 5.974894 5.468733 5.468841 2.319183 2.319155 6.114809 6.114293 0.000000 4.791894 4.791393 4.266105 2.457032 2.457336 6.177526 6.177486 7.187599 7.181281 6.789529 6.803474 3.704131 3.703820 7.245792 7.225584 1.507517 0.000000 2.080425 4.479648 2.509732 4.902489 3.992326 1.106120 4.238358 2.181066 5.635888 2.166547 4.244597 2.651287 3.835633 2.773289 6.160368 4.884680 6.318128 0.000000 4.479269 2.080462 2.509892 3.992552 4.902683 4.238109 1.106163 5.635832 2.180983 4.244037 2.166489 3.835353 2.651384 6.160603 2.773281 4.884569 6.312577 3.491456 0.000000 3.409630 7.025127 4.938989 7.228947 5.730332 2.161017 6.704232 1.106923 8.004285 2.703220 6.608200 4.616775 6.304275 2.182051 8.424469 6.909417 8.182936 2.557989 5.854219 0.000000 2.700242 7.175904 4.857652 6.807398 4.855639 2.179590 7.213111 1.110953 8.587048 2.845712 7.303131 4.068607 6.176894 2.190256 8.865909 6.176101 7.248180 3.092085 6.415600 1.771871 0.000000 7.175981 2.700586 4.857845 4.856180 6.807878 7.213199 2.179708 8.587445 1.110946 7.302558 2.845766 6.177057 4.068993 8.866931 2.190241 6.176608 7.246869 6.415950 3.092103 8.860063 9.384303 0.000000 7.024524 3.409629 4.938782 5.730483 7.228928 6.703644 2.161070 8.004045 1.106911 6.606944 2.703427 6.303814 4.616736 8.424796 2.182044 6.909305 8.178542 5.854004 2.557640 8.064537 8.859466 1.771860 0.000000 1.022405 5.567368 3.254541 4.618521 2.429834 2.174868 6.065565 2.647750 7.469383 3.062648 6.390500 2.027435 4.329979 3.155483 7.668854 3.786703 4.776792 2.974243 5.475779 3.684845 2.479831 8.108718 8.023271 0.000000 5.567361 1.022396 3.254491 2.429704 4.618537 6.065754 2.174900 7.469847 2.647776 6.390004 3.063183 4.329940 2.027383 7.670069 3.154735 3.786714 4.776621 5.476260 2.974224 8.023955 8.108629 2.480408 3.685024 6.356580 0.000000 3.450568 5.958638 4.193887 6.514816 5.500853 2.196372 5.512789 2.837376 6.528008 1.105971 5.920711 4.260516 5.451176 4.226065 6.589892 6.458898 7.825352 2.506594 4.459485 2.518983 3.251597 7.531778 6.591243 4.040038 6.958113 0.000000 2.800393 6.235870 4.186864 6.157121 4.677668 2.201455 6.204647 2.822437 7.293631 1.106218 6.803488 3.745344 5.407421 4.304476 7.166782 5.776667 6.951621 3.096397 5.224481 3.014564 2.651896 8.228102 7.596914 3.014532 7.163871 1.792204 0.000000 2.724858 4.650276 2.945301 5.006866 4.209180 2.188833 4.515478 3.521621 5.519842 1.103562 5.287453 3.068128 4.048664 4.766771 5.383553 4.997207 6.339015 2.504505 3.507857 3.734228 3.834163 6.473645 5.848583 3.423407 5.586728 1.791226 1.793847 0.000000 5.958612 3.450527 4.192955 5.499849 6.514154 5.512864 2.196325 6.528616 2.837388 5.920392 1.105964 5.450852 4.260261 6.590834 4.226129 6.458853 7.837532 4.459727 2.506326 6.592270 7.532152 3.251510 2.519120 6.958303 4.040466 5.871619 7.009471 5.516819 0.000000 6.236397 2.800577 4.186079 4.676530 6.156633 6.205263 2.201479 7.294766 2.822570 6.803594 1.106215 5.407565 3.745302 7.168431 4.304526 5.777074 6.970947 5.225203 3.096382 7.598396 8.228920 2.652003 3.014904 7.164727 3.015387 7.009850 7.822826 6.306590 1.792222 0.000000 4.650726 2.724741 2.943972 4.207498 5.005884 4.516176 2.188713 5.521054 3.521624 5.287814 1.103551 4.048524 3.067698 5.385089 4.766675 4.997155 6.358666 3.508654 2.504411 5.850228 6.474550 3.834200 3.734348 5.587515 3.423787 5.517535 6.306869 4.976107 1.791287 1.793860 0.000000 2.745032 6.510930 4.396287 5.991559 4.241644 2.850513 6.704668 2.201779 8.234810 4.324554 6.391023 3.644460 5.502071 1.105109 8.874823 5.388072 6.396525 3.086042 6.245500 3.109885 2.579964 8.792306 8.570897 2.673719 7.332533 4.829366 4.610930 4.995772 6.780878 7.085505 5.354259 0.000000 4.036047 7.872027 5.765406 7.637451 5.903782 3.546151 7.805939 2.199157 9.280547 4.760517 7.384659 5.153741 6.988282 1.105215 9.937905 7.097460 8.144616 3.805832 7.222087 2.541944 2.518609 9.933315 9.441094 3.958657 8.765977 4.919958 4.966845 5.672940 7.536305 8.159954 6.386554 1.788116 0.000000 3.495545 6.426318 4.562235 6.547562 5.286445 2.870702 6.230154 2.195440 7.696371 4.247385 5.665631 4.315942 5.726064 1.105900 8.498166 6.289434 7.510007 2.608249 5.734719 2.528227 3.112096 8.307319 7.812169 3.854461 7.322697 4.372677 4.831358 4.948510 5.791236 6.427951 4.668266 1.782228 1.787504 0.000000 6.510389 2.744674 4.397068 4.242832 5.992291 6.704406 2.850490 8.234594 2.201708 6.390334 4.324476 5.501825 3.644490 8.875082 1.105104 5.387622 6.371807 6.245604 3.086320 8.570902 8.791595 2.579806 3.109828 7.331617 2.672492 6.780517 7.084405 5.353410 4.829332 4.610749 4.995571 8.760749 9.966998 8.606479 0.000000 7.871099 4.035922 5.765811 5.904865 7.637952 7.805107 3.546184 9.279847 2.199169 7.383120 4.760610 6.987766 5.153777 9.937846 1.105211 7.097122 8.123143 7.221740 3.805726 9.440550 9.932118 2.518669 2.541906 8.764687 3.958192 7.535002 8.157991 6.384740 4.920024 4.967009 5.672907 9.966737 11.002967 9.540037 1.788122 0.000000 6.424734 3.494884 4.562306 5.286896 6.547461 6.228842 2.870544 7.695174 2.195421 5.663774 4.247377 5.724876 4.315375 8.497467 1.105903 6.288227 7.485337 5.733965 2.608002 7.811231 8.305633 3.112077 2.528273 7.320638 3.853372 5.789796 6.425666 4.666097 4.372783 4.831377 4.948296 8.605521 9.539381 8.185256 1.782257 1.787522 0.000000 5.227110 5.204544 4.744856 2.965662 2.982445 6.592603 6.589985 7.665856 7.455957 6.978832 7.414802 4.189440 4.178086 7.908949 7.268959 2.152075 1.106607 6.830508 6.654937 8.631739 7.631967 7.563593 8.485320 5.167068 5.154080 8.035974 7.030881 6.444640 8.423067 7.630285 7.066518 7.113135 8.806933 8.241871 6.330666 8.113028 7.481902 0.000000 4.805970 5.633113 4.767268 3.333708 2.583461 6.260318 6.952855 7.065448 8.071012 7.001406 7.442252 3.944231 4.446113 7.003684 8.184941 2.153280 1.101242 6.505656 7.023422 8.119799 7.023278 8.170496 9.024860 4.583713 5.708104 8.059469 7.067959 6.710821 8.453546 7.639535 6.863588 6.063411 7.803568 7.371483 7.375608 9.120635 8.385022 1.784516 0.000000 5.624879 4.816825 4.767886 2.592184 3.327765 6.952664 6.261869 7.988317 7.160156 7.618495 6.810437 4.442290 3.949762 7.932153 7.290137 2.153743 1.101394 6.952822 6.582482 8.966916 8.143493 7.055715 8.185206 5.703757 4.590213 8.611733 7.878415 7.117785 7.891554 6.801729 6.441739 7.069780 8.846142 8.081397 6.418556 8.114799 7.704710 1.783398 1.811960 0.000000 0.4824687 0.2941530 0.2148056 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= 210 210 210 212 212 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 11026 NPrTT= 55041 LenC2= 9924 LenP2D= 31303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.59D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -743.409091398033 -743.581227100355 -0.172135702322 -743.847834178285 -0.266607077931 -743.854309736702 -0.006475558416 -743.860427348131 -0.006117611429 -743.861739152566 -0.001311804435 -743.861799068748 -0.000059916182 -743.861803314844 -0.000004246096 -743.861865749783 -0.000062434940 -743.861865893816 -0.000000144032 -743.861866217347 -0.000000323531 -743.861866349563 -0.000000132216 -743.861866373521 -0.000000023958 -743.861866373936 -0.000000000415 -743.861866374058 -0.000000000122 -743.861866374060 -0.000000000002 -743.861866374 16 7.411508598031e+02 -4.260255049489e+03 1.510350667666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905436. IVT= 161622 IEndB= 161622 NGot= 4160749568 MDV= 3885953181 LenX= 3885953181 LenY= 3885906084 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27872454e-01 -9.67560482e-01 -3.16170204e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 7 7 7 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 1 1 1 1 0.015374700 0.018108212 0.009857182 -0.031094097 0.037740695 -0.013171699 -0.009999643 -0.017728287 -0.000840510 0.014874312 0.014664526 0.002382175 -0.019130457 0.006256224 -0.003144935 -0.003574504 -0.011373253 -0.009079141 0.005317692 -0.020407216 0.009825473 -0.001419159 0.003082928 0.003413864 0.001774955 0.001800378 -0.003154877 0.004620650 -0.009291595 -0.007234438 -0.004417190 -0.011313355 0.008063547 -0.021539299 -0.021575637 -0.005457921 0.050798692 -0.039385274 0.007829066 -0.004811354 -0.001140309 0.003221174 0.004834842 -0.001162140 -0.003166366 -0.001582241 0.029238735 0.002716523 -0.001303627 0.007554809 0.005790313 0.005872978 0.002037503 0.003852482 -0.006029243 0.001989776 -0.003896466 0.002048589 -0.005696284 -0.002663867 -0.003376121 0.001416110 -0.008166264 0.003448873 0.001477041 0.008129542 -0.001928844 -0.005739210 0.002619771 -0.003786237 0.006039770 -0.000011433 0.003680406 0.005339346 -0.000024012 -0.000670671 -0.007842390 -0.001067243 -0.005098660 0.002540154 -0.003587551 0.005406845 0.002578554 0.001638540 0.000433220 -0.008099382 0.001359923 0.005209068 0.002584802 0.003404996 -0.005314386 0.002894762 -0.001904564 0.000516572 0.006509341 0.002015193 -0.006558359 -0.001720892 0.002955809 0.003883620 -0.000892194 0.005862005 -0.000476614 0.006513058 -0.001967850 0.006584858 -0.001930877 -0.002982697 -0.003999754 -0.000830425 -0.005859461 0.001174468 0.004279368 -0.006493567 -0.005736815 0.000736338 -0.001448702 0.005991934 0.000746291 0.000385988 0.050798692 0.010425831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -743.877199654852 -743.877244681282 -0.000045026430 -743.877366485959 -0.000121804677 -743.877364549482 0.000001936477 -743.877367351503 -0.000002802021 -743.877367359606 -0.000000008103 -743.877367404612 -0.000000045007 -743.877367411553 -0.000000006941 -743.877367411696 -0.000000000143 -743.877367411725 -0.000000000029 -743.877367412 10 7.401764292347e+02 -4.219315920721e+03 1.490560452889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905436. IVT= 161622 IEndB= 161622 NGot= 4160749568 MDV= 3885953181 LenX= 3885953181 LenY= 3885906084 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.01351 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 19 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|19 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15912 0.83114 0.82186 0.72242 0.98008 0.96695 1.17403 0.15015 0.09279 0.46052 1.15912 0.83114 0.82184 0.72253 0.98018 0.96670 1.17424 0.15090 0.09206 0.46044 1.15962 0.83044 0.87460 0.72565 0.90304 1.12088 0.94491 -0.06204 0.30666 0.32179 1.15972 0.83035 0.88233 0.73800 1.06941 0.94471 0.92834 0.22956 0.00850 0.32358 1.15972 0.83035 0.88250 0.73777 1.06852 0.94637 0.92724 0.22714 0.01211 0.32333 1.17438 0.81417 0.73465 0.53948 0.91861 0.75079 0.91329 0.04854 0.03629 0.06504 1.17438 0.81417 0.73465 0.53936 0.91913 0.75017 0.91339 0.04915 0.03542 0.06531 1.17430 0.81423 0.72373 0.62880 0.86376 0.91711 0.87393 0.11544 0.20524 0.08397 1.17430 0.81423 0.72371 0.62884 0.86401 0.91688 0.87391 0.11584 0.20489 0.08401 1.17426 0.81429 0.72627 0.69172 0.92747 0.91094 0.86664 0.23888 0.20756 0.14113 1.17426 0.81429 0.72629 0.69170 0.92737 0.91098 0.86672 0.23862 0.20761 0.14115 1.17441 0.81427 0.78454 0.22523 0.87209 0.88752 0.78063 0.07040 0.14842 0.18848 1.17441 0.81427 0.78458 0.22470 0.87220 0.88750 0.78058 0.07308 0.14627 0.18824 1.17425 0.81438 0.72447 0.68336 0.91721 0.92290 0.86394 0.21783 0.22868 0.13446 1.17425 0.81438 0.72447 0.68331 0.91715 0.92285 0.86403 0.21789 0.22855 0.13461 1.17452 0.81414 0.78622 0.32294 0.84991 0.93166 0.72922 0.17561 -0.06065 0.21084 1.17419 0.81429 0.72774 0.70369 0.94780 0.86330 0.92776 0.22313 0.15549 0.21764 0.51266 0.25870 0.51266 0.25889 0.51325 0.28031 0.51305 0.29646 0.51305 0.29640 0.51325 0.28029 0.49101 0.19539 0.49102 0.19544 0.51029 0.28217 0.50975 0.28737 0.50900 0.24667 0.51029 0.28230 0.50975 0.28737 0.50899 0.24653 0.50978 0.26520 0.51084 0.27403 0.51032 0.27610 0.50979 0.26527 0.51084 0.27399 0.51033 0.27615 0.50503 0.25935 0.50731 0.25426 0.50723 0.25473 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 N N N N N 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 H H H H -0.359050 -0.359145 -0.125554 -0.114523 -0.115061 0.004771 0.004881 -0.400508 -0.400613 -0.699147 -0.698989 0.054022 0.054169 -0.681466 -0.681496 0.065575 -0.755021 0.228634 0.228452 0.206440 0.190491 0.190547 0.206456 0.313601 0.313548 0.207547 0.202876 0.244330 0.207413 0.202881 0.244486 0.225022 0.215136 0.213575 0.224937 0.215169 0.213527 0.235620 0.238432 0.238035 0.00000 1.02345390e-03 -1.07585311e+00 -3.06737908e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0026 -2.7345 -0.0780 2.7357 -91.9578 -103.4698 -105.9058 0.0254 2.9242 -0.3356 8.4867 -3.0253 -5.4613 0.0254 2.9242 -0.3356 -0.1471 26.0135 -1.6376 0.7489 -11.5488 0.3362 0.7858 9.6780 -1.5674 -1.6878 -4075.1526 -2349.3705 -759.5094 -0.0014 -6.0465 5.6370 -2.4822 -47.0548 -0.8546 -1142.3712 -842.4913 -535.7199 3.4107 -26.3768 3.5643 0 -743.8773674 8.947E-9 3.079E-5 6.3096196,-2.2492456,-4.060374,0.0188677,2.1740552,-0.2494972 C01 [X(C12H23N5)] 0.0010235 -1.0758531 -0.0306738 @ -0.000009868 0.000030319 -0.000020692 -0.000021555 0.000097125 0.000007957 -0.000029912 0.000028008 0.000011286 -0.000019649 0.000091001 0.000020419 -0.000007751 0.000066938 0.000051162 -0.000037148 -0.000054329 0.000030146 0.000071291 -0.000131288 -0.000035376 0.000048809 0.000003854 0.000024423 -0.000068617 0.000015349 -0.000025807 0.000009159 0.000002339 -0.000022689 -0.000004599 0.000019742 0.000016751 0.000055078 -0.000063196 -0.000059548 -0.000006188 -0.000078886 0.000015044 -0.000005697 0.000000704 -0.000045482 0.000003874 0.000000218 0.000045046 0.000028508 -0.000054186 -0.000106881 -0.000019430 0.000024921 0.000049786 -0.000001516 -0.000002956 -0.000010027 -0.000000989 0.000011062 0.000018206 -0.000029625 0.000004611 -0.000011617 0.000002328 0.000006559 -0.000005495 -0.000002608 0.000005185 0.000006961 0.000030483 0.000001101 0.000014419 0.000010731 -0.000001185 0.000012865 -0.000005497 -0.000019078 0.000020842 0.000005462 0.000007607 0.000002765 0.000003992 -0.000004187 0.000004635 -0.000003549 0.000003216 0.000007253 -0.000006404 0.000005913 0.000000144 -0.000005289 -0.000006273 -0.000001866 0.000002274 0.000000787 -0.000006027 -0.000010108 -0.000006238 -0.000000068 0.000007630 -0.000009104 -0.000003761 0.000006621 0.000010659 -0.000000478 0.000012149 -0.000005374 -0.000000600 -0.000007368 -0.000009325 0.000003126 -0.000005975 0.000010596 -0.000001012 0.000006541 -0.000013337 0.000000261 0.000006324 0.000004673 -0.000004592 -0.000001912 0.000006454 -0.000001476 214.1618999999999 AuxInfo=1/0/N:14,15,10,11,17,8,9,6,7,16,12,13,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.2,16.2,17.2/rA:40NNN2N2N2CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s6;s7;s1s3s5;s2s3s4;s8;s9;s4s5;s16;s6;s7;s8;s8;s9;s9;s1;s2;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000033381 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:14,15,10,11,17,8,9,6,7,16,12,13,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.2,16.2,17.2/rA:40NNN2N2N2CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s6;s7;s1s3s5;s2s3s4;s8;s9;s4s5;s16;s6;s7;s8;s8;s9;s9;s1;s2;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10615.inp" -scrdir="/scratch/" chk=000033381-Freq.chk nprocshared=8 mem=31GB #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 000033381 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 14 14 14 14 14 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 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000043 0.059089 0.023339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.981890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.7016357943 216 500 216 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1618999999999 AuxInfo=1/0/N:14,15,10,11,17,8,9,6,7,16,12,13,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.2,16.2,17.2/rA:40NNN2N2N2CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s6;s7;s1s3s5;s2s3s4;s8;s9;s4s5;s16;s6;s7;s8;s8;s9;s9;s1;s2;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712116 0.000000 2.357928 2.357914 0.000000 4.109310 2.334579 2.451048 0.000000 2.334641 4.109409 2.451176 2.427046 0.000000 1.477105 5.093713 2.871739 5.120899 3.739458 0.000000 5.093528 1.476999 2.871495 3.739194 5.120797 5.044039 0.000000 2.470260 6.507940 4.281960 6.418688 4.747791 1.547763 6.407850 0.000000 6.507573 2.470278 4.282034 4.748161 6.418914 6.407572 1.547835 7.800271 0.000000 2.493947 5.417247 3.445711 5.648067 4.467733 1.548248 5.239610 2.567935 6.360016 0.000000 5.417508 2.493992 3.444858 4.466663 5.647514 5.240020 1.548250 6.360891 2.568021 5.761586 0.000000 1.369709 3.567584 1.371808 2.740134 1.385442 2.523679 4.240543 3.741877 5.630608 3.302219 4.715478 0.000000 3.567612 1.369742 1.371846 1.385244 2.740196 4.240796 2.523564 5.630851 3.741957 4.715568 3.302045 2.302935 0.000000 3.056836 6.771207 4.664708 6.582793 4.957180 2.589443 6.733131 1.543651 8.218510 3.954575 6.375808 4.112366 5.891647 0.000000 6.770335 3.056541 4.665093 4.958018 6.583166 6.732450 2.589440 8.217966 1.543647 6.374549 3.954619 5.891094 4.112270 8.865873 0.000000 3.557182 3.557234 2.758800 1.366971 1.366890 4.840906 4.840781 5.974906 5.974893 5.468733 5.468841 2.319184 2.319155 6.114809 6.114294 0.000000 4.791895 4.791393 4.266104 2.457032 2.457335 6.177526 6.177486 7.187600 7.181280 6.789529 6.803474 3.704131 3.703820 7.245792 7.225584 1.507517 0.000000 2.080425 4.479648 2.509733 4.902489 3.992326 1.106121 4.238359 2.181066 5.635888 2.166548 4.244598 2.651287 3.835634 2.773289 6.160369 4.884680 6.318128 0.000000 4.479268 2.080462 2.509892 3.992552 4.902684 4.238109 1.106164 5.635832 2.180983 4.244037 2.166490 3.835352 2.651384 6.160603 2.773281 4.884569 6.312577 3.491456 0.000000 3.409630 7.025127 4.938990 7.228947 5.730333 2.161017 6.704232 1.106923 8.004284 2.703220 6.608200 4.616775 6.304275 2.182051 8.424469 6.909418 8.182936 2.557988 5.854218 0.000000 2.700243 7.175904 4.857653 6.807398 4.855640 2.179590 7.213111 1.110953 8.587048 2.845712 7.303132 4.068608 6.176895 2.190256 8.865910 6.176102 7.248181 3.092085 6.415600 1.771871 0.000000 7.175981 2.700586 4.857845 4.856180 6.807879 7.213200 2.179708 8.587445 1.110947 7.302558 2.845765 6.177056 4.068992 8.866931 2.190241 6.176608 7.246869 6.415950 3.092104 8.860063 9.384304 0.000000 7.024524 3.409629 4.938783 5.730483 7.228929 6.703644 2.161069 8.004046 1.106911 6.606944 2.703427 6.303814 4.616736 8.424797 2.182044 6.909305 8.178542 5.854005 2.557640 8.064537 8.859466 1.771859 0.000000 1.022406 5.567368 3.254542 4.618521 2.429834 2.174868 6.065566 2.647751 7.469383 3.062649 6.390501 2.027435 4.329980 3.155484 7.668854 3.786704 4.776792 2.974244 5.475779 3.684846 2.479832 8.108718 8.023272 0.000000 5.567362 1.022396 3.254491 2.429703 4.618537 6.065755 2.174901 7.469847 2.647777 6.390004 3.063183 4.329940 2.027383 7.670069 3.154736 3.786713 4.776620 5.476260 2.974224 8.023955 8.108629 2.480408 3.685024 6.356580 0.000000 3.450568 5.958638 4.193887 6.514816 5.500853 2.196372 5.512789 2.837376 6.528007 1.105970 5.920711 4.260515 5.451176 4.226065 6.589892 6.458898 7.825352 2.506593 4.459484 2.518983 3.251597 7.531777 6.591243 4.040039 6.958113 0.000000 2.800393 6.235870 4.186865 6.157121 4.677669 2.201455 6.204647 2.822438 7.293630 1.106217 6.803488 3.745344 5.407421 4.304477 7.166781 5.776667 6.951621 3.096397 5.224480 3.014565 2.651897 8.228102 7.596914 3.014532 7.163871 1.792204 0.000000 2.724858 4.650276 2.945302 5.006867 4.209181 2.188833 4.515478 3.521621 5.519842 1.103561 5.287454 3.068128 4.048665 4.766771 5.383554 4.997208 6.339015 2.504506 3.507857 3.734228 3.834163 6.473645 5.848584 3.423407 5.586729 1.791225 1.793846 0.000000 5.958612 3.450527 4.192956 5.499849 6.514155 5.512865 2.196325 6.528616 2.837388 5.920393 1.105964 5.450852 4.260262 6.590834 4.226130 6.458853 7.837532 4.459727 2.506327 6.592270 7.532152 3.251510 2.519121 6.958304 4.040467 5.871619 7.009471 5.516820 0.000000 6.236397 2.800577 4.186078 4.676530 6.156633 6.205263 2.201478 7.294766 2.822569 6.803594 1.106215 5.407564 3.745301 7.168431 4.304527 5.777073 6.970946 5.225203 3.096383 7.598396 8.228921 2.652002 3.014904 7.164727 3.015387 7.009850 7.822826 6.306590 1.792223 0.000000 4.650726 2.724740 2.943972 4.207498 5.005884 4.516177 2.188713 5.521055 3.521624 5.287815 1.103551 4.048524 3.067698 5.385090 4.766675 4.997154 6.358666 3.508655 2.504412 5.850229 6.474551 3.834200 3.734349 5.587516 3.423787 5.517536 6.306869 4.976108 1.791287 1.793860 0.000000 2.745032 6.510930 4.396287 5.991558 4.241644 2.850512 6.704668 2.201779 8.234809 4.324555 6.391023 3.644460 5.502071 1.105110 8.874824 5.388071 6.396525 3.086042 6.245499 3.109886 2.579964 8.792305 8.570897 2.673719 7.332533 4.829366 4.610931 4.995772 6.780878 7.085505 5.354259 0.000000 4.036047 7.872027 5.765407 7.637452 5.903782 3.546151 7.805940 2.199157 9.280547 4.760517 7.384659 5.153741 6.988282 1.105215 9.937906 7.097460 8.144616 3.805832 7.222087 2.541944 2.518609 9.933315 9.441095 3.958657 8.765977 4.919959 4.966846 5.672941 7.536305 8.159954 6.386555 1.788117 0.000000 3.495545 6.426318 4.562236 6.547562 5.286446 2.870702 6.230155 2.195440 7.696371 4.247385 5.665631 4.315942 5.726064 1.105900 8.498166 6.289434 7.510007 2.608249 5.734718 2.528227 3.112096 8.307318 7.812170 3.854462 7.322697 4.372677 4.831358 4.948510 5.791236 6.427951 4.668266 1.782229 1.787505 0.000000 6.510390 2.744674 4.397068 4.242832 5.992292 6.704407 2.850490 8.234595 2.201708 6.390335 4.324476 5.501825 3.644490 8.875082 1.105104 5.387622 6.371807 6.245605 3.086320 8.570903 8.791596 2.579806 3.109828 7.331618 2.672493 6.780517 7.084405 5.353411 4.829333 4.610749 4.995571 8.760749 9.966999 8.606479 0.000000 7.871099 4.035921 5.765811 5.904865 7.637952 7.805107 3.546183 9.279847 2.199169 7.383120 4.760610 6.987766 5.153776 9.937846 1.105210 7.097121 8.123142 7.221740 3.805726 9.440550 9.932118 2.518669 2.541905 8.764687 3.958192 7.535002 8.157990 6.384740 4.920025 4.967009 5.672906 9.966736 11.002968 9.540036 1.788121 0.000000 6.424734 3.494884 4.562306 5.286897 6.547461 6.228842 2.870543 7.695175 2.195420 5.663774 4.247377 5.724875 4.315374 8.497468 1.105903 6.288227 7.485337 5.733965 2.608002 7.811231 8.305633 3.112077 2.528273 7.320638 3.853372 5.789796 6.425665 4.666098 4.372784 4.831376 4.948296 8.605520 9.539382 8.185256 1.782257 1.787522 0.000000 5.227110 5.204545 4.744856 2.965663 2.982445 6.592603 6.589985 7.665856 7.455957 6.978832 7.414802 4.189441 4.178087 7.908949 7.268960 2.152075 1.106607 6.830509 6.654937 8.631739 7.631968 7.563594 8.485320 5.167068 5.154080 8.035974 7.030881 6.444640 8.423068 7.630285 7.066518 7.113135 8.806933 8.241871 6.330667 8.113028 7.481903 0.000000 4.805971 5.633114 4.767268 3.333708 2.583461 6.260318 6.952856 7.065449 8.071012 7.001406 7.442253 3.944232 4.446113 7.003685 8.184942 2.153280 1.101243 6.505657 7.023422 8.119799 7.023279 8.170496 9.024860 4.583713 5.708103 8.059470 7.067959 6.710822 8.453547 7.639534 6.863588 6.063411 7.803569 7.371484 7.375608 9.120635 8.385022 1.784515 0.000000 5.624879 4.816826 4.767885 2.592184 3.327765 6.952664 6.261870 7.988318 7.160156 7.618495 6.810437 4.442290 3.949762 7.932153 7.290137 2.153743 1.101393 6.952823 6.582482 8.966916 8.143494 7.055715 8.185206 5.703757 4.590212 8.611732 7.878414 7.117785 7.891554 6.801729 6.441739 7.069780 8.846142 8.081397 6.418557 8.114799 7.704710 1.783398 1.811960 0.000000 C12H23N5 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 0 214.1618999999999 AuxInfo=1/0/N:14,15,10,11,17,8,9,6,7,16,12,13,1,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.2,16.2,17.2/rA:40NNN2N2N2CCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s6;s7;s1s3s5;s2s3s4;s8;s9;s4s5;s16;s6;s7;s8;s8;s9;s9;s1;s2;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4824686 0.2941529 0.2148056 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= 11026 NPrTT= 55041 LenC2= 9924 LenP2D= 31303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.59D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -743.453367387803 -743.614623918538 -0.161256530735 -743.863581218747 -0.248957300209 -743.870338940169 -0.006757721422 -743.876151741387 -0.005812801218 -743.877152159769 -0.001000418383 -743.877199756666 -0.000047596896 -743.877202289633 -0.000002532968 -743.877323829248 -0.000121539615 -743.877324267787 -0.000000438539 -743.877324126465 0.000000141322 -743.877324333336 -0.000000206871 -743.877324340636 -0.000000007300 -743.877324340884 -0.000000000248 -743.877324340966 -0.000000000082 -743.877324340966 0.000000000000 -743.877324341 16 7.401766569607e+02 -4.219316228630e+03 1.490560611534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905800. IVT= 161986 IEndB= 161986 NGot= 4160749568 MDV= 3885952817 LenX= 3885952817 LenY= 3885905720 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755447. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 3.30D+02 1.05D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.29D+02 2.28D+00. 120 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 2.75D-01 5.30D-02. 120 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.23D-04 8.22D-04. 57 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 6.16D-09 8.61D-06. 5 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 8.95D-13 8.44D-08. 1 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 2.93D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 543 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.201 -0.189 189.873 7.179 0.713 127.194 356.363 -0.214 312.322 30.189 0.908 192.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1988.900S Tue May 2 18:35:20 2017 -14.01441 -14.01437 -13.98292 -13.97739 -13.97731 -9.99356 -9.99353 -9.96380 -9.93615 -9.93612 -9.89983 -9.89982 -9.88375 -9.88370 -9.88170 -9.88162 -9.87843 -0.93214 -0.87493 -0.84504 -0.79794 -0.78133 -0.71491 -0.71030 -0.66324 -0.65490 -0.65058 -0.59706 -0.58190 -0.56625 -0.55400 -0.54227 -0.51697 -0.49674 -0.47908 -0.44193 -0.42789 -0.41303 -0.40277 -0.38994 -0.38366 -0.38071 -0.37773 -0.37353 -0.37105 -0.35719 -0.35564 -0.34238 -0.33828 -0.33129 -0.32224 -0.32027 -0.31540 -0.30201 -0.30030 -0.29804 -0.29606 -0.28779 -0.28732 -0.28327 -0.26202 -0.19897 -0.19660 -0.19552 -0.18708 -0.04058 -0.02461 0.07086 0.07943 0.08261 0.08733 0.09489 0.09789 0.10197 0.11414 0.12018 0.12492 0.12944 0.13160 0.13516 0.14085 0.15029 0.15500 0.15790 0.16328 0.16654 0.16767 0.16783 0.17267 0.18068 0.18444 0.18730 0.19029 0.19348 0.19715 0.20278 0.20657 0.21226 0.21609 0.21745 0.21942 0.22520 0.23635 0.23867 0.25086 0.25826 0.26162 0.26827 0.27573 0.28541 0.28726 0.29256 0.29341 0.29710 0.31217 0.31323 0.32473 0.33912 0.34591 0.34624 0.35365 0.35452 0.36255 0.37773 0.38357 0.39703 0.39991 0.40761 0.41543 0.42438 0.43184 0.43794 0.44585 0.45106 0.45721 0.46007 0.48861 0.49878 0.50991 0.52037 0.52213 0.53471 0.56189 0.56883 0.59843 0.62968 0.63565 0.64736 0.68223 0.68938 0.70794 0.73243 0.75022 0.77202 0.79427 0.79783 0.80909 0.82761 0.85848 0.86787 0.88161 0.88658 0.90447 0.90992 0.93064 0.96914 0.99229 0.99287 1.01502 1.02274 1.04332 1.04397 1.04841 1.05351 1.07261 1.07293 1.08921 1.09147 1.10846 1.11397 1.11568 1.12273 1.13134 1.14543 1.15099 1.17274 1.18577 1.21860 1.25695 1.27488 1.29325 1.33982 1.34318 1.36633 1.38093 1.42009 1.46822 1.54896 1.58604 22.42782 22.47235 22.47267 22.49990 22.50480 22.60870 22.61552 22.64518 22.64623 22.64782 22.65880 22.65895 31.49322 31.51018 31.54013 31.57124 31.59422 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 N N N N N 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 H H H H -0.359076 -0.359169 -0.125530 -0.114537 -0.115074 0.004937 0.005088 -0.400510 -0.400627 -0.699152 -0.699003 0.053994 0.054141 -0.681514 -0.681552 0.065574 -0.755024 0.228590 0.228400 0.206425 0.190479 0.190534 0.206438 0.313599 0.313544 0.207542 0.202871 0.244332 0.207408 0.202876 0.244489 0.225030 0.215149 0.213577 0.224944 0.215185 0.213531 0.235622 0.238433 0.238036 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 N N N N N C C C C C C C C C C C C -0.045476 -0.045625 -0.125530 -0.114537 -0.115074 0.233527 0.233489 -0.003606 -0.003654 -0.044408 -0.044231 0.053994 0.054141 -0.027758 -0.027892 0.065574 -0.042933 0.00000 -4.31247391e-03 -1.07586645e+00 3.38568537e-02 2.05200747e+02 -1.89429428e-01 1.89873428e+02 7.17914858e+00 7.13073646e-01 1.27193577e+02 -36.1617 -9.4333 -6.7944 0.0005 0.0006 0.0008 2.6577 23.6212 28.9901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.1528 23.3810 28.9372 38.0644 57.7631 64.7635 106.1260 106.7595 135.5348 163.4406 167.3978 187.3698 195.4468 199.3735 216.5215 217.2481 234.8509 240.4393 300.4434 334.8723 363.4057 373.7723 387.5107 429.5639 478.6661 491.4387 519.5162 548.0014 558.0621 567.1461 613.5301 649.3924 704.5083 715.2220 773.0629 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