Gaussian 09 GINC-KIMIK2132 CBGUSER 000052902 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:22,20,17,18,21,15,13,7,11,12,19,14,6,8,9,10,16,4,5,3,2,1/E:(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44OO1O1NNC3CC3C3C3CC3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s8;s4s6;s5s7;s8;s9;s12;s13s14;s1s2s10;s5;s5;s3s14;s19;s1;s21;s7;s7;s11;s11;s4;s12;s13;s15;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30657.inp" -scrdir="/scratch/" chk=000052902.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 000052902 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 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 16 21 16 19 9 10 27 11 17 18 7 8 10 11 23 24 9 12 13 16 25 26 14 28 15 29 15 19 30 31 32 33 34 35 36 20 37 38 39 22 40 41 42 43 44 1.3804 1.4323 1.2463 1.2468 1.3767 1.3691 1.0109 1.4589 1.4637 1.4636 1.4787 1.423 1.3759 1.539 1.0936 1.0986 1.3965 1.409 1.3994 1.4299 1.0988 1.0983 1.3995 1.0845 1.398 1.0848 1.3935 1.4551 1.0877 1.0939 1.0961 1.0969 1.0958 1.0961 1.0957 1.5245 1.093 1.0931 1.0948 1.5137 1.0948 1.0954 1.0937 1.0948 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 10 11 11 17 7 7 8 6 6 6 11 11 23 6 6 9 4 4 8 4 4 6 5 5 5 7 7 25 8 8 14 9 9 15 12 12 15 13 13 14 1 1 2 5 5 5 31 31 32 5 5 5 34 34 35 3 3 14 19 19 19 37 37 38 1 1 1 22 22 40 21 21 21 42 42 43 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 10 27 27 17 18 18 8 10 10 11 23 24 23 24 24 9 12 12 8 13 13 6 16 16 7 25 26 25 26 26 14 28 28 15 29 29 15 19 19 14 30 30 2 10 10 31 32 33 32 33 33 34 35 36 35 36 36 14 20 20 37 38 39 38 39 39 22 40 41 40 41 41 42 43 44 43 44 44 117.2446 110.1734 124.7263 125.1003 110.5878 110.5875 110.3209 126.0626 126.2246 107.7128 112.8947 108.6106 109.2293 112.0607 108.7888 104.9267 107.069 134.1631 118.7679 107.1157 130.2188 122.6655 107.9291 123.3301 128.7408 111.8382 111.0833 109.2978 109.884 108.0964 106.4486 119.2017 118.4695 122.3287 117.5493 121.4489 121.0018 120.787 119.5283 119.6847 121.0287 117.9509 121.0203 121.5596 112.1448 126.2956 111.9258 112.463 110.3185 109.194 104.946 107.6391 110.6106 112.1667 110.5971 108.3778 106.509 108.3781 121.432 118.3296 120.2384 110.2814 110.2719 109.0444 111.293 107.9388 107.9253 109.0088 107.1767 111.7804 109.8381 111.7101 107.2043 110.8067 110.9937 110.6693 108.601 108.7731 106.8771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 10 10 27 27 9 9 27 27 17 17 17 18 18 18 11 11 11 18 18 18 11 11 11 17 17 17 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 23 23 23 24 24 24 6 6 12 12 6 6 9 9 4 4 8 8 4 4 6 6 8 8 28 28 9 9 29 29 12 12 19 19 12 12 15 15 3 3 3 14 14 14 1 1 1 40 40 40 41 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 16 16 21 21 21 9 9 9 9 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 2 10 22 40 41 8 13 8 13 6 16 6 16 7 25 26 7 25 26 31 32 33 31 32 33 34 35 36 34 35 36 11 23 24 11 23 24 9 12 9 12 4 16 4 16 5 25 26 5 25 26 5 25 26 4 13 4 13 14 28 14 28 15 29 15 29 1 2 1 2 15 19 15 19 14 30 14 30 13 30 13 30 3 20 3 20 37 38 39 37 38 39 42 43 44 42 43 44 42 43 44 -0.0041 -179.9562 90.0069 -151.1652 -33.9781 0.0025 -179.9895 179.9761 -0.0158 -0.0196 179.952 -179.9931 -0.0216 -61.9148 61.2603 178.4238 175.58 -61.2449 55.9186 71.2422 -52.1196 -172.3017 -166.097 70.5411 -49.641 -176.9892 61.8831 -59.2356 60.3498 -60.7779 178.1035 89.9961 -145.0853 -31.1745 -89.9665 34.9521 148.8629 -179.9952 0.0048 -0.0268 179.9731 179.9967 0.0272 0.0284 -179.9411 -178.7857 57.3626 -58.4204 58.194 -65.6577 178.5593 -57.3655 178.7828 62.9998 0.0149 -179.9924 -179.9851 0.0076 179.9932 -0.1131 -0.0068 179.8868 179.9837 -0.0043 -0.0072 -179.9952 -0.0051 -179.9544 179.9602 0.0108 0.0061 179.9949 -179.8833 0.1055 0.0061 -179.998 179.9942 -0.01 -0.0058 179.9985 -179.9946 0.0096 179.9759 0.0149 -0.0351 -179.9961 -118.3174 118.3709 0.0378 61.6448 -61.6669 -179.9999 176.9189 -62.33 56.1675 59.7674 -179.4815 -60.9839 -59.0545 61.6965 -179.8059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 235 264 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= 15576 NPrTT= 79134 LenC2= 13250 LenP2D= 41223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.00D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00335 0.00442 0.00573 0.00658 0.00852 0.01047 0.01179 0.01356 0.01614 0.01691 0.01888 0.01949 0.01952 0.02017 0.02025 0.02039 0.02048 0.02067 0.02088 0.02106 0.02125 0.02148 0.02312 0.02487 0.03533 0.04334 0.04556 0.05056 0.05241 0.05506 0.05604 0.05631 0.05846 0.06140 0.06919 0.07049 0.07111 0.07302 0.07484 0.07527 0.09280 0.09419 0.11641 0.12693 0.12885 0.13715 0.14375 0.15802 0.15949 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16031 0.16053 0.16062 0.16170 0.16321 0.16380 0.17967 0.18926 0.21643 0.22128 0.22452 0.23288 0.23535 0.24030 0.24680 0.24708 0.24955 0.24999 0.25000 0.25092 0.25098 0.25156 0.25689 0.26418 0.28998 0.29777 0.30887 0.33696 0.33828 0.33893 0.33928 0.34019 0.34136 0.34146 0.34171 0.34213 0.34249 0.34255 0.34281 0.34343 0.34387 0.34428 0.34481 0.34488 0.34702 0.35014 0.35182 0.35399 0.35441 0.35806 0.36537 0.36964 0.37837 0.39106 0.39207 0.40152 0.41507 0.41909 0.44143 0.45370 0.45711 0.45857 0.46087 0.47326 0.48467 0.49878 0.52551 0.84455 0.85604 RFO step: Lambda=-2.31357955D-08. 1 2 0.00089253 0.00000050 0.00000030 0.00000010 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 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 2.67016 2.82280 2.37755 2.39742 2.61515 2.66861 1.92529 2.79787 2.79477 2.79287 2.84438 2.73820 2.66080 2.94054 2.08450 2.08896 2.73106 2.67748 2.67830 2.76243 2.11641 2.09167 2.67045 2.06944 2.64451 2.06916 2.71937 2.83327 2.06918 2.08352 2.11536 2.08751 2.08823 2.11694 2.08794 2.88594 2.08996 2.08991 2.07948 2.89390 2.08238 2.08637 2.08987 2.08389 2.08582 2.02864 1.90791 2.23463 2.14059 1.97540 1.95255 1.94743 2.21116 2.22176 1.84966 1.94917 1.90937 1.92950 1.90563 1.88017 1.88877 1.88316 2.31809 2.08192 1.87296 2.28232 2.12791 1.91108 2.11200 2.26004 1.96175 1.95687 1.88054 1.89347 1.89661 1.87163 2.08209 2.09153 2.10956 2.05039 2.12102 2.11177 2.09539 2.13395 2.05384 2.12866 2.11204 2.04249 2.15065 1.92067 2.21183 1.92890 1.97149 1.90783 1.88200 1.88097 1.89011 1.91267 1.98127 1.91579 1.88210 1.88485 1.88449 2.10800 2.09720 2.07799 1.93999 1.94027 1.90040 1.87543 1.90360 1.90352 1.93480 1.81040 1.89126 1.95746 1.94192 1.92282 1.91370 1.93303 1.93808 1.88742 1.88836 1.90198 0.02895 -3.12057 1.49497 -2.68399 -0.64075 -0.00040 3.14039 -3.13041 0.01038 -0.00223 -3.13288 3.12854 -0.00212 -1.19968 0.93891 2.99440 2.86540 -1.27920 0.77629 1.04414 -1.06603 3.11156 -3.01824 1.15478 -0.95082 -3.05642 1.12144 -0.98918 0.99366 -1.11167 3.06089 1.58095 -2.59055 -0.51223 -1.51804 0.59364 2.67196 -3.11040 0.03682 -0.00405 -3.14002 3.10992 -0.04382 0.00386 3.13330 -3.00913 1.10008 -0.92939 1.16020 -1.01377 -3.04324 -0.88718 -3.06115 1.19257 0.00278 -3.13810 3.13964 -0.00124 3.13775 -0.00263 0.00230 -3.13808 -3.14120 -0.00031 -0.00051 3.14039 0.01297 -3.13689 -3.11526 0.01807 -0.00165 -3.14154 3.13871 -0.00117 0.00119 -3.14148 -3.13971 0.00081 -0.00013 -3.14069 3.13983 -0.00073 -3.14100 0.00095 0.00226 -3.13897 -2.09716 2.09770 0.00023 1.04408 -1.04424 3.14147 3.06238 -1.13925 0.97650 1.04784 3.12940 -1.03804 -1.11484 0.96671 3.08247 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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 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-0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00007 -0.00006 -0.00011 0.00017 0.00010 0.00000 -0.00001 0.00001 0.00007 0.00003 0.00002 -0.00003 -0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00010 -0.00001 0.00009 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00007 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00003 -0.00003 0.00009 -0.00004 0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00005 0.00001 -0.00061 -0.00065 -0.00066 -0.00012 -0.00018 -0.00002 -0.00007 0.00036 0.00031 0.00027 0.00021 -0.00093 -0.00099 -0.00090 -0.00111 -0.00117 -0.00108 0.00019 0.00020 0.00019 0.00041 0.00042 0.00041 0.00018 0.00017 0.00013 0.00011 0.00011 0.00007 0.00014 0.00017 0.00019 -0.00005 -0.00003 0.00000 0.00021 0.00006 0.00037 0.00022 -0.00029 -0.00022 -0.00045 -0.00038 -0.00035 -0.00028 -0.00031 -0.00041 -0.00034 -0.00037 -0.00033 -0.00026 -0.00030 -0.00016 -0.00011 -0.00003 0.00002 0.00019 0.00008 0.00002 -0.00009 0.00003 0.00004 -0.00004 -0.00003 0.00011 0.00006 0.00004 -0.00001 -0.00004 -0.00008 0.00007 0.00003 0.00002 0.00003 0.00000 0.00002 0.00002 0.00001 0.00006 0.00004 0.00012 -0.00009 0.00009 -0.00012 -0.00015 -0.00012 -0.00013 0.00006 0.00008 0.00008 0.00005 0.00002 0.00006 0.00007 0.00005 0.00009 0.00012 0.00010 0.00014 2.67018 2.82281 2.37753 2.39740 2.61511 2.66863 1.92529 2.79785 2.79477 2.79285 2.84437 2.73818 2.66078 2.94064 2.08449 2.08895 2.73106 2.67749 2.67831 2.76240 2.11636 2.09164 2.67043 2.06943 2.64449 2.06916 2.71939 2.83327 2.06917 2.08353 2.11535 2.08750 2.08822 2.11692 2.08793 2.88590 2.08996 2.08991 2.07947 2.89391 2.08237 2.08636 2.08987 2.08387 2.08580 2.02863 1.90790 2.23470 2.14052 1.97529 1.95272 1.94753 2.21116 2.22175 1.84968 1.94924 1.90940 1.92952 1.90560 1.88008 1.88877 1.88315 2.31809 2.08193 1.87297 2.28232 2.12790 1.91107 2.11198 2.26007 1.96165 1.95686 1.88064 1.89349 1.89658 1.87166 2.08210 2.09150 2.10958 2.05041 2.12099 2.11179 2.09539 2.13397 2.05383 2.12865 2.11208 2.04245 2.15062 1.92069 2.21185 1.92888 1.97147 1.90786 1.88202 1.88095 1.89010 1.91265 1.98134 1.91579 1.88209 1.88482 1.88448 2.10800 2.09721 2.07798 1.93999 1.94027 1.90047 1.87542 1.90358 1.90349 1.93489 1.81036 1.89128 1.95741 1.94190 1.92282 1.91367 1.93303 1.93809 1.88742 1.88836 1.90201 0.02900 -3.12056 1.49436 -2.68464 -0.64141 -0.00052 3.14022 -3.13043 0.01031 -0.00186 -3.13257 3.12881 -0.00190 -1.20061 0.93792 2.99350 2.86429 -1.28037 0.77521 1.04434 -1.06583 3.11175 -3.01783 1.15519 -0.95041 -3.05624 1.12161 -0.98905 0.99377 -1.11156 3.06096 1.58109 -2.59038 -0.51204 -1.51810 0.59361 2.67196 -3.11019 0.03688 -0.00368 -3.13980 3.10964 -0.04404 0.00341 3.13292 -3.00948 1.09981 -0.92970 1.15979 -1.01411 -3.04361 -0.88751 -3.06141 1.19227 0.00262 -3.13821 3.13961 -0.00122 3.13793 -0.00255 0.00231 -3.13817 -3.14117 -0.00027 -0.00054 3.14036 0.01308 -3.13682 -3.11522 0.01806 -0.00170 3.14157 3.13878 -0.00114 0.00120 -3.14144 -3.13970 0.00083 -0.00010 -3.14068 3.13989 -0.00069 -3.14088 0.00086 0.00235 -3.13910 -2.09730 2.09758 0.00010 1.04415 -1.04416 3.14155 3.06243 -1.13922 0.97657 1.04791 3.12944 -1.03795 -1.11473 0.96681 3.08260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.004260 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.895172e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 16 21 16 19 9 10 27 11 17 18 7 8 10 11 23 24 9 12 13 16 25 26 14 28 15 29 15 19 30 31 32 33 34 35 36 20 37 38 39 22 40 41 42 43 44 1.413 1.4938 1.2581 1.2687 1.3839 1.4122 1.0188 1.4806 1.4789 1.4779 1.5052 1.449 1.408 1.5561 1.1031 1.1054 1.4452 1.4169 1.4173 1.4618 1.12 1.1069 1.4131 1.0951 1.3994 1.095 1.439 1.4993 1.095 1.1026 1.1194 1.1047 1.105 1.1202 1.1049 1.5272 1.106 1.1059 1.1004 1.5314 1.1019 1.1041 1.1059 1.1027 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 9 9 10 11 11 17 7 7 8 6 6 6 11 11 23 6 6 9 4 4 8 4 4 6 5 5 5 7 7 25 8 8 14 9 9 15 12 12 15 13 13 14 1 1 2 5 5 5 31 31 32 5 5 5 34 34 35 3 3 14 19 19 19 37 37 38 1 1 1 22 22 40 21 21 21 42 42 43 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 10 27 27 17 18 18 8 10 10 11 23 24 23 24 24 9 12 12 8 13 13 6 16 16 7 25 26 25 26 26 14 28 28 15 29 29 15 19 19 14 30 30 2 10 10 31 32 33 32 33 33 34 35 36 35 36 36 14 20 20 37 38 39 38 39 39 22 40 41 40 41 41 42 43 44 43 44 44 116.2326 109.315 128.0351 122.6465 113.1822 111.873 111.5795 126.6903 127.2973 105.9779 111.6791 109.3988 110.5521 109.1848 107.7258 108.2187 107.8972 132.8166 119.2855 107.3126 130.7673 121.9201 109.4969 121.0088 129.4908 112.4 112.1202 107.7473 108.488 108.6677 107.2365 119.2952 119.8358 120.869 117.4789 121.5256 120.9956 120.0568 122.2665 117.6766 121.9634 121.0107 117.0259 123.2231 110.0465 126.7286 110.5176 112.9578 109.3104 107.8308 107.7716 108.2953 109.5879 113.5185 109.7666 107.8367 107.9937 107.9731 120.7794 120.1606 119.0599 111.153 111.1693 108.885 107.4544 109.0684 109.0639 110.8559 103.7284 108.3613 112.1542 111.2638 110.1695 109.6468 110.7547 111.0438 108.1412 108.1951 108.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 16 16 16 10 10 27 27 9 9 27 27 17 17 17 18 18 18 11 11 11 18 18 18 11 11 11 17 17 17 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 23 23 23 24 24 24 6 6 12 12 6 6 9 9 4 4 8 8 4 4 6 6 8 8 28 28 9 9 29 29 12 12 19 19 12 12 15 15 3 3 3 14 14 14 1 1 1 40 40 40 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 21 21 21 21 21 21 21 21 16 16 21 21 21 9 9 9 9 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 2 10 22 40 41 8 13 8 13 6 16 6 16 7 25 26 7 25 26 31 32 33 31 32 33 34 35 36 34 35 36 11 23 24 11 23 24 9 12 9 12 4 16 4 16 5 25 26 5 25 26 5 25 26 4 13 4 13 14 28 14 28 15 29 15 29 1 2 1 2 15 19 15 19 14 30 14 30 13 30 13 30 3 20 3 20 37 38 39 37 38 39 42 43 44 42 43 44 42 43 1.6585 -178.7953 85.6557 -153.7815 -36.7125 -0.0228 179.9314 -179.3594 0.5948 -0.1275 -179.5007 179.2519 -0.1212 -68.7363 53.7958 171.5665 164.1752 -73.2927 44.478 59.8251 -61.0788 178.2792 -172.9323 66.1639 -54.4781 -175.1198 64.2538 -56.676 56.9323 -63.6941 175.376 90.5819 -148.4276 -29.3485 -86.9775 34.013 153.092 -178.213 2.1095 -0.2323 -179.9098 178.1856 -2.5106 0.2211 179.5249 -172.4105 63.03 -53.25 66.4746 -58.0849 -174.3649 -50.8314 -175.3909 68.3291 0.1594 -179.7997 179.8882 -0.071 179.7796 -0.1507 0.1315 -179.7989 -179.9775 -0.0176 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 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12.1619 -10.5081 -5.9749 13.9546 8.1412 -7.5371 -16.1019 4.9943 -8597.7206 -3681.4187 -440.2758 495.9854 92.9294 -81.7761 -30.5550 -39.5300 3.5072 -1693.9469 -1335.0235 -713.4455 4.0928 -34.1918 6.1953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,20,17,18,21,15,13,7,11,12,19,14,6,8,9,10,16,4,5,3,2,1/E:(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44OO1O1NNC3CC3C3C3CC3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s8;s4s6;s5s7;s8;s9;s12;s13s14;s1s2s10;s5;s5;s3s14;s19;s1;s21;s7;s7;s11;s11;s4;s12;s13;s15;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351066 0.000000 9.083443 9.317692 0.000000 2.676283 3.684627 6.425967 0.000000 6.453134 4.565935 8.357223 5.975568 0.000000 3.728425 3.110706 6.250769 2.303053 3.845577 0.000000 4.614121 3.167935 6.988946 3.766177 2.523750 1.505180 0.000000 4.556382 4.466446 4.851253 2.279058 4.759024 1.448994 2.640340 0.000000 4.048338 4.713799 5.042445 1.383877 5.980010 2.339939 3.803182 1.445217 0.000000 2.355738 2.433019 7.045036 1.412169 4.801928 1.408036 2.610857 2.281527 2.280817 0.000000 5.203541 3.638692 7.497320 4.542594 1.480570 2.533249 1.556069 3.486062 4.591300 3.431973 0.000000 5.973190 5.736481 3.694279 3.611248 5.026864 2.626363 3.315798 1.416864 2.469704 3.682900 4.003909 0.000000 5.173636 6.101974 4.222326 2.546634 7.168687 3.692554 5.091760 2.502680 1.417297 3.673958 5.814679 2.887855 0.000000 6.776321 6.908537 2.409181 4.177080 6.371306 3.851740 4.711833 2.442107 2.815412 4.655365 5.337748 1.413141 2.482193 0.000000 6.422250 7.045049 2.822954 3.747477 7.309593 4.248753 5.429770 2.827194 2.407788 4.633699 6.097813 2.470793 1.399414 1.439030 0.000000 1.412987 1.258144 8.506801 2.501618 5.087928 2.595656 3.250887 3.720848 3.664403 1.461817 3.882373 5.098716 5.000928 6.115836 6.057304 0.000000 6.479879 4.282184 9.596471 6.545958 1.478929 4.493649 3.090678 5.658005 6.790984 5.214559 2.470478 6.117756 8.089818 7.513312 8.377623 5.123944 0.000000 7.429812 5.658758 8.835930 6.919826 1.477923 4.951962 3.825404 5.691670 6.859987 5.856370 2.450867 5.819893 7.943531 7.041858 7.998648 6.147263 2.445258 0.000000 8.265237 8.270499 1.268659 5.676326 7.119910 5.167516 5.786157 3.836261 4.312845 6.099443 6.300859 2.550897 3.820735 1.499303 2.514556 7.552125 8.345541 7.650982 0.000000 8.971859 8.581556 2.426648 6.546778 6.648410 5.507019 5.729697 4.415625 5.271677 6.671475 6.130348 2.998774 5.089025 2.608541 3.908142 8.061592 7.892885 7.098985 1.527173 0.000000 1.493762 2.777717 10.576329 4.167772 7.222904 5.034875 5.673735 5.997374 5.541851 3.740012 6.132351 7.411117 6.644420 8.260708 7.911083 2.468553 6.990861 8.154828 9.745335 10.406708 0.000000 2.491040 3.354280 11.195528 4.909138 7.330494 5.674986 6.207490 6.652395 6.235937 4.461391 6.290355 8.036986 7.318152 8.896086 8.563684 3.236348 7.117864 8.022658 10.361906 10.995699 1.531387 0.000000 4.365978 2.557667 7.942721 4.120047 2.825732 2.141322 1.103071 3.461995 4.438735 2.798111 2.183170 4.271694 5.793629 5.644582 6.269080 2.970829 2.823779 4.242062 6.751909 6.695940 5.219881 5.845371 0.000000 5.573533 4.180334 6.539657 4.426138 2.682870 2.157727 1.105432 2.817258 4.168229 3.454957 2.165816 3.034512 5.298541 4.430973 5.375982 4.243747 3.365409 3.975641 5.295195 5.022429 6.673869 7.286516 1.789192 0.000000 4.584383 3.034195 8.185908 4.390192 2.166835 2.797196 2.186532 3.901712 4.728318 3.235383 1.119958 4.685531 6.007913 5.953262 6.503200 3.354490 2.726002 2.855882 7.045688 7.038278 5.366400 5.338822 2.492644 3.085280 0.000000 5.652514 4.450889 6.739833 4.547398 2.101500 2.717331 2.179238 3.224445 4.337647 3.713054 1.106863 3.496810 5.389659 4.710434 5.516843 4.443552 3.399368 2.557189 5.580202 5.424557 6.713472 6.808905 3.086291 2.538008 1.792793 0.000000 2.359934 4.000731 7.084505 1.018818 6.842067 3.269244 4.683297 3.274705 2.165763 2.141141 5.403691 4.558782 2.949582 4.965384 4.299345 2.743451 7.324326 7.756104 6.454711 7.433881 3.760302 4.520607 4.916963 5.398458 5.107231 5.439451 0.000000 6.587891 5.967096 4.054395 4.458599 4.440778 2.948672 3.111646 2.179596 3.465217 4.235258 3.694111 1.095099 3.982950 2.187283 3.470374 5.542065 5.581247 5.210755 2.794716 2.636978 7.959096 8.551067 4.096537 2.530642 4.576964 3.195789 5.451132 0.000000 5.272453 6.579611 4.872216 2.895754 8.105299 4.536064 5.998239 3.500002 2.197847 4.226947 6.704494 3.982797 1.094951 3.476960 2.176108 5.389162 8.971146 8.864928 4.690596 6.053376 6.669948 7.335274 6.616134 6.293688 6.772346 6.310120 2.916850 5.077891 0.000000 7.344916 8.104492 2.435803 4.694235 8.329249 5.343450 6.511587 3.920900 3.416597 5.680368 7.144105 3.438902 2.176276 2.168341 1.094960 7.080962 9.435978 8.953644 2.656443 4.177867 8.819618 9.462003 7.357372 6.411166 7.553267 6.505280 5.116549 4.345642 2.527404 0.000000 6.098172 3.861156 9.469534 6.217678 2.132107 4.166269 2.754190 5.392619 6.505764 4.855659 2.738527 5.919812 7.832234 7.332739 8.163683 4.729071 1.102551 3.402172 8.216600 7.814643 6.614393 6.964086 2.183524 2.971502 3.059758 3.765063 6.987714 5.423389 8.702042 9.235755 0.000000 6.131688 3.917290 10.233998 6.578352 2.175264 4.774821 3.564396 6.042257 7.013248 5.225980 2.792831 6.685935 8.355246 8.064588 8.791604 4.876713 1.119403 2.802421 9.009428 8.686478 6.456669 6.401899 3.192877 4.111620 2.577430 3.745196 7.247697 6.287152 9.151681 9.862159 1.795695 0.000000 7.564430 5.328595 10.255050 7.617546 2.118492 5.506161 4.051624 6.596641 7.796237 6.296289 3.415605 6.912020 9.060950 8.292387 9.253921 6.212425 1.104663 2.648071 8.994567 8.380757 8.021442 8.118752 3.800830 4.121032 3.750603 4.209123 8.414434 6.253606 9.976473 10.291223 1.783085 1.802690 0.000000 8.381760 6.472565 9.539993 7.930878 2.121420 5.871790 4.618101 6.613425 7.846425 6.824881 3.403253 6.638085 8.922234 7.858338 8.904164 7.067540 2.671336 1.105042 8.345568 7.628106 9.043659 8.922300 4.921604 4.608027 3.855030 3.576401 8.783553 5.911867 9.873645 9.843814 3.652552 3.138807 2.394086 0.000000 7.251585 5.536649 9.484766 7.024561 2.181864 5.283358 4.303252 6.113308 7.125728 5.961329 2.801793 6.421139 8.239592 7.618112 8.433312 6.068948 2.791022 1.120238 8.336574 7.924581 7.842034 7.512083 4.626492 4.694856 2.757740 2.950941 7.764148 5.957119 9.078200 9.393601 3.822866 2.686244 3.080560 1.798446 0.000000 7.713143 6.183144 8.069846 6.845944 2.123563 4.954978 4.025571 5.423625 6.595365 5.955148 2.678526 5.351465 7.534691 6.448670 7.447614 6.472171 3.400251 1.104889 6.931693 6.353982 8.582324 8.459840 4.684572 4.060068 3.222893 2.306071 7.713794 4.726543 8.475539 8.334991 4.232953 3.818867 3.646616 1.787800 1.799880 0.000000 8.805543 8.264980 3.158529 6.503685 6.370314 5.269003 5.352192 4.323327 5.310418 6.492313 5.947054 2.971883 5.304565 2.910126 4.256321 7.828104 7.487388 6.994866 2.185034 1.105957 10.206193 10.900968 6.216758 4.511625 6.919667 5.414415 7.424713 2.424010 6.308387 4.657920 7.289183 8.351964 7.938886 7.458512 7.893369 6.382797 0.000000 8.815006 8.267244 3.158861 6.505390 5.915778 5.270038 5.339748 4.323247 5.311834 6.493346 5.479682 2.971525 5.306812 2.910433 4.258024 7.831761 7.244630 6.201779 2.185221 1.105932 10.212185 10.669552 6.363463 4.681825 6.393171 4.681979 7.429107 2.423576 6.311540 4.660084 7.303425 8.015980 7.697623 6.722575 7.014415 5.384461 1.783246 0.000000 10.046746 9.681321 2.521368 7.580991 7.589136 6.606953 6.805029 5.493604 6.273489 7.759350 7.156795 4.078975 5.948067 3.514411 4.666113 9.157030 8.847478 7.944582 2.151985 1.100414 11.490019 12.074157 7.763684 6.061073 8.078295 6.419560 8.439122 3.729194 6.841818 4.715466 8.794873 9.670990 9.265970 8.399649 8.792408 7.144958 1.797008 1.796937 0.000000 2.055940 3.766969 10.923177 4.527403 8.236361 5.743631 6.526933 6.551301 5.901147 4.385121 7.099650 7.962347 6.851715 8.684847 8.181817 3.293987 8.030007 9.197718 10.180395 10.953126 1.101947 2.198215 6.093805 7.476356 6.382528 7.630000 3.916379 8.600651 6.718066 9.013705 7.597240 7.533272 9.062731 10.099732 8.909283 9.583816 10.757107 10.844947 12.017972 0.000000 2.118795 2.444602 10.956325 4.675248 6.981652 5.123472 5.518109 6.244381 5.995604 3.982716 6.052520 7.627167 7.196075 8.594975 8.389645 2.580080 6.546911 8.004312 10.049242 10.585468 1.104057 2.188703 4.871207 6.477689 5.338661 6.784456 4.438327 8.057767 7.334135 9.348099 6.071228 6.016877 7.521266 8.804025 7.737946 8.545945 10.280106 10.389457 11.679277 1.808923 0.000000 3.444013 4.155552 12.291042 5.967983 8.155226 6.709444 7.154741 7.727934 7.311927 5.507142 7.217486 9.116552 8.380173 9.988365 9.643957 4.209486 7.799121 8.822449 11.456885 12.078512 2.169565 1.105910 6.696717 8.229172 6.240313 7.794722 5.531794 9.609119 8.353948 10.532088 7.638011 7.003779 8.742931 9.666270 8.253582 9.332807 11.958312 11.749117 13.160705 2.537962 2.550754 0.000000 2.798157 2.886959 11.020736 4.958593 6.450462 5.302605 5.624672 6.392891 6.195239 4.271438 5.508694 7.724443 7.374639 8.690405 8.519941 3.049845 6.209177 7.061393 10.112053 10.618161 2.181299 1.102748 5.268972 6.723749 4.492416 6.068594 4.783100 8.124942 7.537884 9.470664 6.162930 5.427930 7.183022 7.934527 6.496202 7.549733 10.523034 10.201031 11.699504 3.110390 2.512167 1.788440 0.000000 2.729237 4.042458 10.941924 4.780721 7.744870 5.861839 6.576595 6.648759 6.062020 4.609761 6.592285 8.009771 6.998341 8.733687 8.272257 3.642421 7.719607 8.337965 10.195815 10.937110 2.185716 1.103767 6.383751 7.651377 5.641404 6.945578 4.269768 8.617437 6.903171 9.098583 7.639620 7.034771 8.747923 9.302266 7.801174 8.650943 10.945975 10.613151 11.989674 2.554554 3.107435 1.789875 1.796085 0.000000 0.3163310 0.1649227 0.1135271 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= 253 253 253 253 254 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 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= 15576 NPrTT= 79134 LenC2= 13159 LenP2D= 40729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.425547815825 -994.465353661289 -0.039805845464 -992.729341314773 1.736012346517 -994.677366167279 -1.948024852506 -993.443116357284 1.234249809994 -994.818692834907 -1.375576477622 -994.869363631552 -0.050670796645 -994.891431968624 -0.022068337072 -994.892967045990 -0.001535077366 -994.893038151172 -0.000071105183 -994.893078864603 -0.000040713431 -994.893084730267 -0.000005865664 -994.892949957584 0.000134772683 -994.892948656576 0.000001301008 -994.892950601289 -0.000001944712 -994.892950605396 -0.000000004108 -994.892950677624 -0.000000072228 -994.892950684340 -0.000000006716 -994.892950684415 -0.000000000075 -994.892950684480 -0.000000000065 -994.892950684489 -0.000000000009 -994.892950684 21 9.915537699153e+02 -5.875528488985e+03 2.111278529125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 4160749568 MDV= 3548700457 LenX= 3548700457 LenY= 3548630320 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87469390e+00 -6.85683054e-01 -2.94478940e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 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 1 1 1 0.024849596 -0.018761459 0.001507025 -0.010849821 0.018870352 0.005563708 0.026594161 -0.020609994 -0.006999374 0.010256158 -0.037830046 -0.009612769 0.003036912 0.006845201 0.004727132 0.001268853 0.028934708 0.006634859 0.003064552 0.005841594 0.009233129 0.012012072 0.021088058 0.003063646 -0.005033096 -0.026938105 -0.005744710 -0.004129140 0.002493081 -0.000267904 0.009472927 -0.003885659 0.005512196 -0.012440957 0.004127666 0.002071739 0.007241370 -0.004516873 -0.001632037 -0.008014886 0.024598756 0.006179057 -0.008835285 -0.035500750 -0.007242864 -0.008441987 0.003133846 0.000972903 -0.001844684 0.011504261 0.010104768 0.007740925 0.006767688 0.001369867 0.008605436 0.022112826 0.004345881 0.003511303 -0.003893153 -0.001287836 -0.025274928 -0.008610307 0.000241926 -0.002289847 0.003832811 -0.006975848 -0.007939089 0.001402712 -0.001662138 0.005321137 0.005306239 -0.000073136 -0.010679252 -0.008210208 -0.005882375 0.005147797 0.001666772 -0.003449168 -0.005719545 -0.005163741 -0.000602278 0.003407374 0.006171215 0.001245552 0.000055797 -0.006805688 -0.001513446 0.006867283 0.002410737 -0.000055258 0.001316357 -0.005380017 0.003520156 -0.010379713 -0.008114591 -0.004437013 -0.000283833 0.006442011 -0.001756331 -0.002438756 0.004817931 0.002674177 -0.010668839 -0.003358948 -0.010473275 0.005476847 -0.001883112 -0.003296752 -0.005908508 0.005172794 0.005193540 -0.006443224 0.006646295 -0.001384146 0.004329558 -0.001126578 -0.000633670 0.003850609 -0.006557272 0.001952844 0.000924437 0.007094413 0.002929996 -0.007068874 -0.001035932 -0.000437440 -0.000965614 0.006476144 -0.000076236 0.001298415 -0.005575676 -0.003548094 0.037830046 0.009822458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.914460446250 -994.914493027524 -0.000032581274 -994.914391783384 0.000101244140 -994.914388089399 0.000003693985 -994.914392674232 -0.000004584832 -994.914392790802 -0.000000116571 -994.914392824556 -0.000000033754 -994.914392834887 -0.000000010331 -994.914392835092 -0.000000000205 -994.914392835167 -0.000000000075 -994.914392835176 -0.000000000009 -994.914392835 11 9.900405851505e+02 -5.810007403762e+03 2.079550626851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 4160749568 MDV= 3548700457 LenX= 3548700457 LenY= 3548630320 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811625 -18.765126 -18.745452 -14.057972 -13.985955 -10.038448 -9.984556 -9.964316 -9.960177 -9.957757 -9.927768 -9.924094 -9.921670 -9.921167 -9.919051 -9.917597 -9.914334 -9.907453 -9.903185 -9.900595 -9.899388 -9.895380 -1.009048 -0.939563 -0.934115 -0.917033 -0.831354 -0.784388 -0.747289 -0.718889 -0.700623 -0.686535 -0.671882 -0.658682 -0.631035 -0.622053 -0.597451 -0.581391 -0.564723 -0.531709 -0.517937 -0.508360 -0.497731 -0.489058 -0.469967 -0.432715 -0.428919 -0.425744 -0.420590 -0.417095 -0.408202 -0.406708 -0.399822 -0.398274 -0.393465 -0.387889 -0.386176 -0.366751 -0.363162 -0.359035 -0.355568 -0.350275 -0.349423 -0.339494 -0.334149 -0.327297 -0.324617 -0.321937 -0.316787 -0.315717 -0.308049 -0.304115 -0.293887 -0.291656 -0.262893 -0.260319 -0.237332 -0.218786 -0.200587 -0.195852 -0.157327 -0.096185 -0.080608 -0.030738 0.010498 0.035439 0.046994 0.069924 0.076147 0.081288 0.084384 0.096505 0.098620 0.105812 0.108419 0.111588 0.115580 0.125790 0.128093 0.128736 0.136467 0.139467 0.143999 0.149499 0.150791 0.152257 0.158034 0.161120 0.166851 0.174750 0.178649 0.181034 0.186423 0.190508 0.191894 0.193604 0.200754 0.206877 0.214856 0.223020 0.224093 0.234009 0.240302 0.240494 0.244287 0.251305 0.252004 0.257161 0.260227 0.267412 0.271126 0.274054 0.280868 0.284192 0.286377 0.298722 0.306051 0.313532 0.321364 0.324008 0.329622 0.332757 0.335427 0.343250 0.344313 0.348640 0.354588 0.361208 0.363761 0.373618 0.376978 0.381563 0.387240 0.401087 0.402807 0.408890 0.411558 0.420689 0.425544 0.427082 0.429001 0.445089 0.446633 0.466562 0.469788 0.479953 0.495436 0.504389 0.512488 0.522850 0.529070 0.545108 0.547881 0.559307 0.574347 0.580867 0.601412 0.609856 0.627114 0.644396 0.654523 0.666524 0.685553 0.721134 0.741063 0.744493 0.757651 0.767923 0.779729 0.793380 0.808690 0.818581 0.830307 0.846351 0.847782 0.861882 0.871920 0.887422 0.890866 0.914075 0.925615 0.935699 0.940594 0.950934 0.958136 0.965052 0.986449 0.995098 1.017576 1.023889 1.048024 1.057222 1.063725 1.067432 1.070228 1.077590 1.082338 1.086870 1.095029 1.112244 1.123147 1.126648 1.132269 1.136454 1.163801 1.200707 1.207912 1.223580 1.250261 1.271031 1.277163 1.294299 1.310874 1.343742 1.382637 1.421304 1.447764 1.489898 1.513732 1.674738 1.705376 1.752900 22.293957 22.460756 22.482899 22.505099 22.531080 22.565174 22.598653 22.601615 22.605740 22.617115 22.619098 22.623710 22.674350 22.684055 22.733371 22.758632 22.810732 31.503762 31.531023 41.511858 41.549915 41.555885 29.116109 29.117069 29.117292 22.044501 22.050167 15.955431 15.956663 15.959777 15.953544 15.952959 15.953692 15.953034 15.951506 15.954707 15.953870 15.958515 15.954806 15.957809 15.957674 15.956837 15.955895 15.954655 2.464020 2.615851 2.790259 1.846153 1.745162 1.569665 1.624082 1.592236 1.621577 1.572338 1.582410 1.566151 1.417748 1.605760 1.460905 1.628526 1.585624 1.491512 1.574873 1.517622 1.463600 1.698288 1.487214 1.428148 1.284821 1.262273 1.236828 1.410914 1.274755 1.596131 1.537000 1.236528 1.092503 1.491768 1.225474 1.291264 1.377452 1.446417 1.450085 1.363902 1.500226 1.044514 1.428818 1.615631 1.231109 1.273819 1.276252 1.363904 1.492955 1.769415 1.520960 1.327573 2.060854 1.470707 2.444528 1.495688 1.482392 2.349028 1.657570 1.838453 1.890594 1.654491 1.844367 1.996716 2.025854 1.463522 1.248078 1.146986 1.247510 1.092797 1.144202 1.458749 1.569987 1.277558 1.291792 1.422465 1.462503 1.347560 1.105127 1.470813 1.166818 1.139234 1.293194 1.332363 1.032911 1.332545 1.295232 1.128893 1.561020 1.312251 1.333472 1.162479 1.225636 1.618286 1.294171 1.518015 1.605623 1.636988 1.570093 1.772639 1.535208 1.236780 1.395421 1.312974 1.298832 1.405123 1.599541 1.370238 1.735686 1.419108 1.482195 1.651769 1.955834 1.594334 1.545803 1.538266 1.525049 1.490420 1.824308 1.839839 1.944384 1.529493 2.009478 1.709121 1.819142 1.564229 2.312203 1.910834 2.006374 2.235474 1.783790 2.018717 1.923946 1.902041 2.073683 2.095638 2.042234 2.427628 2.116982 2.426215 1.877900 2.288976 2.556488 1.880897 1.946245 1.919143 2.499200 2.184185 2.127431 1.975720 2.037955 1.978034 2.330421 2.241538 1.961207 3.007790 2.604317 2.137126 2.586639 2.661151 2.827118 2.566131 2.572031 2.200332 2.666705 2.642573 2.446634 2.598387 2.622094 2.630051 2.605984 2.447614 2.681408 2.623652 2.924062 2.914489 2.739643 2.710216 2.642583 2.869235 3.000202 2.907909 2.955857 2.849184 2.801890 2.729986 2.709781 2.751623 2.704302 2.723625 2.586641 2.632889 2.731951 2.684334 2.589397 2.767009 2.753328 2.685850 2.912054 2.771183 2.926552 2.614877 2.687683 2.749161 2.841014 2.754584 2.799587 3.021790 2.715514 2.828872 2.922344 3.098097 2.918214 3.308092 2.953438 3.993274 3.527676 5.107865 5.056752 5.390967 57.411034 57.413500 57.406909 57.412983 57.386706 57.409775 57.398346 57.400444 57.393231 57.400625 57.401181 57.389616 57.391192 57.389953 57.401860 57.390072 57.387372 80.072161 80.072133 105.847674 105.844366 105.840230 9.900405851505D+02 PT4439.700S 2017-05-18T04:19:24.000+02:00 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 O N N 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 H H H -0.277646 -0.244584 -0.219867 -0.408122 -0.043874 0.281739 -0.573977 0.138161 0.232091 -0.015252 -0.396957 -0.554637 -0.368231 0.404154 -0.402141 0.171111 -0.648729 -0.637766 0.037201 -0.802429 -0.274728 -0.675673 0.266401 0.227984 0.208297 0.226895 0.333584 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85932 0.94594 0.90483 1.06037 1.09684 1.25872 0.28468 0.28906 0.48146 1.13252 0.85916 0.97414 0.86289 1.19766 1.14099 1.03742 0.33809 0.32690 0.37807 1.13254 0.85915 0.97606 0.86693 1.15179 1.24354 0.96768 0.29425 0.38208 0.35652 1.15912 0.83111 0.82533 0.73848 0.97803 1.00916 1.13665 0.13326 0.19650 0.43159 1.15940 0.83094 0.83324 0.72908 1.08284 0.91963 1.00512 0.24536 0.09810 0.17492 1.17434 0.81379 0.74792 0.43480 0.89162 0.91077 0.78791 -0.09964 -0.12838 0.17662 1.17422 0.81412 0.71960 0.69451 0.94346 0.85864 0.88968 0.21464 0.11068 0.13732 1.17428 0.81376 0.74653 0.48471 0.92675 0.88975 0.81954 -0.07635 -0.11133 0.21208 1.17434 0.81390 0.76317 0.30986 0.85063 0.92438 0.81476 -0.03641 -0.03117 0.17563 1.17428 0.81386 0.74965 0.42806 0.88767 0.84981 0.86855 -0.00192 -0.01812 0.22771 1.17438 0.81415 0.73354 0.63137 0.93699 0.79411 0.88186 0.24691 0.03963 0.11746 1.17435 0.81382 0.74693 0.62856 0.91959 0.93817 0.75713 0.12457 0.20329 0.23919 1.17431 0.81412 0.74422 0.54720 0.90652 0.93038 0.80024 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0.25573 0.50600 0.23205 0.51605 0.26083 0.51009 0.25270 0.50690 0.27345 0.50829 0.24026 0.50875 0.26674 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 O N N 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 H H H -0.313609 -0.247846 -0.230551 -0.439218 -0.078621 0.290233 -0.556873 0.120279 0.240912 0.020463 -0.370397 -0.545593 -0.355768 0.346334 -0.364644 0.155956 -0.615788 -0.616496 0.066005 -0.792349 -0.255059 -0.662455 0.254366 0.226031 0.208502 0.219589 0.339061 0.259216 0.240858 0.280946 0.235091 0.194249 0.215781 0.222294 0.188248 0.223932 0.240144 0.238888 0.261954 0.223125 0.237207 0.219645 0.251451 0.224505 0.00000 -1.87997224e+00 -4.98179151e-01 -3.07867633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7784 -1.2662 -0.7825 5.0049 -149.1625 -113.0542 -132.1490 15.7652 5.9705 0.3165 -17.7072 18.4010 -0.6938 15.7652 5.9705 0.3165 -217.9587 -73.4956 11.5099 -16.2418 -9.1247 13.7906 8.6493 -6.5841 -15.5037 3.8400 -8692.3713 -3890.8049 -457.1684 481.2517 159.1225 -124.4913 -22.7147 -14.0227 -5.2599 -1733.3290 -1367.1031 -767.0257 9.2126 -28.0261 -19.0346 0 -994.9143928 6.668E-9 1.255E-5 -13.1648799,13.6807079,-0.515828,11.7210712,4.4389183,0.2353286 C01 [X(C17H22N2O3)] -1.8799722 -0.4981792 -0.3078676 @ 0.000009911 -0.000017361 0.000001941 0.000008220 -0.000020511 -0.000007662 -0.000018304 0.000017043 -0.000004461 0.000047298 -0.000007950 -0.000010516 0.000006837 0.000009073 -0.000010615 0.000009847 -0.000014188 -0.000018354 0.000005832 -0.000030601 0.000010929 -0.000013753 -0.000009386 0.000016795 -0.000035756 0.000016021 0.000001547 -0.000032416 0.000021156 0.000019297 -0.000024267 0.000013668 -0.000042940 0.000027942 -0.000000251 0.000003933 0.000020219 0.000006404 0.000003349 -0.000005982 0.000011052 -0.000005154 -0.000004362 -0.000008352 -0.000001805 0.000028134 0.000031850 0.000019381 -0.000015731 -0.000019392 -0.000011281 -0.000010178 -0.000005072 -0.000000946 0.000011116 -0.000009694 0.000020898 -0.000004383 -0.000016424 -0.000012018 -0.000021255 0.000005786 0.000005265 0.000003276 -0.000005931 0.000001731 0.000007197 0.000000561 -0.000002261 -0.000003455 0.000005802 -0.000005810 0.000011984 0.000010657 0.000012646 -0.000006986 -0.000005705 0.000009379 -0.000009717 0.000005117 -0.000004792 -0.000009358 -0.000002133 -0.000003264 -0.000004536 0.000001562 0.000002200 -0.000002182 0.000003178 0.000001450 0.000003128 0.000011220 0.000005073 0.000008838 0.000002879 0.000001971 -0.000006986 -0.000004781 -0.000000005 0.000003716 -0.000005121 -0.000003367 0.000010024 0.000004139 0.000008320 -0.000002904 0.000002752 -0.000001212 0.000004941 0.000001060 -0.000001852 0.000004081 0.000003547 -0.000003074 -0.000004800 0.000010420 0.000000538 0.000002614 0.000001663 -0.000002269 0.000003202 -0.000007491 -0.000001472 0.000000277 -0.000000006 0.000001468 0.000000771 -0.000007266 0.000000807 -0.000002098 0.000001004 0.000006211 280.19349999999986 AuxInfo=1/0/N:22,20,17,18,21,15,13,7,11,12,19,14,6,8,9,10,16,4,5,3,2,1/E:(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44OO1O1NNC3CC3C3C3CC3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s8;s4s6;s5s7;s8;s9;s12;s13s14;s1s2s10;s5;s5;s3s14;s19;s1;s21;s7;s7;s11;s11;s4;s12;s13;s15;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052902 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,20,17,18,21,15,13,7,11,12,19,14,6,8,9,10,16,4,5,3,2,1/E:(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44OO1O1NNC3CC3C3C3CC3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s8;s4s6;s5s7;s8;s9;s12;s13s14;s1s2s10;s5;s5;s3s14;s19;s1;s21;s7;s7;s11;s11;s4;s12;s13;s15;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31941.inp" -scrdir="/scratch/" chk=000052902-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 000052902 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 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 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| 0.000130 0.000042 0.064700 0.026043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.283910e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1745.5018117307 264 616 264 81 81 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 0 280.19349999999986 AuxInfo=1/0/N:22,20,17,18,21,15,13,7,11,12,19,14,6,8,9,10,16,4,5,3,2,1/E:(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44OO1O1NNC3CC3C3C3CC3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s8;s4s6;s5s7;s8;s9;s12;s13s14;s1s2s10;s5;s5;s3s14;s19;s1;s21;s7;s7;s11;s11;s4;s12;s13;s15;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351066 0.000000 9.083443 9.317691 0.000000 2.676283 3.684626 6.425966 0.000000 6.453133 4.565935 8.357223 5.975567 0.000000 3.728425 3.110706 6.250769 2.303053 3.845577 0.000000 4.614121 3.167935 6.988947 3.766177 2.523750 1.505180 0.000000 4.556382 4.466446 4.851253 2.279058 4.759024 1.448994 2.640340 0.000000 4.048338 4.713798 5.042445 1.383876 5.980010 2.339940 3.803183 1.445217 0.000000 2.355738 2.433019 7.045036 1.412169 4.801928 1.408036 2.610858 2.281527 2.280817 0.000000 5.203541 3.638692 7.497321 4.542594 1.480571 2.533249 1.556069 3.486062 4.591301 3.431973 0.000000 5.973190 5.736481 3.694279 3.611247 5.026864 2.626363 3.315799 1.416864 2.469705 3.682900 4.003910 0.000000 5.173636 6.101973 4.222325 2.546633 7.168687 3.692555 5.091760 2.502680 1.417297 3.673958 5.814679 2.887854 0.000000 6.776320 6.908536 2.409182 4.177080 6.371306 3.851740 4.711833 2.442107 2.815412 4.655365 5.337749 1.413140 2.482193 0.000000 6.422250 7.045048 2.822953 3.747477 7.309593 4.248754 5.429770 2.827194 2.407788 4.633699 6.097813 2.470793 1.399414 1.439029 0.000000 1.412987 1.258144 8.506800 2.501618 5.087928 2.595656 3.250887 3.720848 3.664403 1.461817 3.882373 5.098716 5.000928 6.115835 6.057303 0.000000 6.479879 4.282184 9.596471 6.545958 1.478929 4.493649 3.090678 5.658004 6.790984 5.214558 2.470478 6.117756 8.089818 7.513312 8.377623 5.123944 0.000000 7.429812 5.658758 8.835929 6.919825 1.477922 4.951961 3.825403 5.691669 6.859987 5.856369 2.450867 5.819892 7.943530 7.041857 7.998648 6.147263 2.445258 0.000000 8.265237 8.270498 1.268660 5.676325 7.119910 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4.042458 10.941924 4.780721 7.744870 5.861839 6.576595 6.648759 6.062020 4.609761 6.592285 8.009771 6.998341 8.733686 8.272258 3.642421 7.719607 8.337965 10.195815 10.937111 2.185717 1.103767 6.383751 7.651377 5.641405 6.945578 4.269767 8.617437 6.903171 9.098583 7.639620 7.034771 8.747924 9.302266 7.801174 8.650943 10.945975 10.613151 11.989674 2.554555 3.107435 1.789875 1.796086 0.000000 C17H22N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:22,20,17,18,21,15,13,7,11,12,19,14,6,8,9,10,16,4,5,3,2,1/E:(3,4)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44OO1O1NNC3CC3C3C3CC3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s8;s4s6;s5s7;s8;s9;s12;s13s14;s1s2s10;s5;s5;s3s14;s19;s1;s21;s7;s7;s11;s11;s4;s12;s13;s15;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3163310 0.1649227 0.1135271 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= 15576 NPrTT= 79134 LenC2= 13159 LenP2D= 40729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.467187460943 -994.484617452724 -0.017429991781 -992.740287802956 1.744329649768 -994.672656143494 -1.932368340538 -993.491242824748 1.181413318746 -994.848714654709 -1.357471829961 -994.887758920924 -0.039044266215 -994.912411284650 -0.024652363726 -994.914214722032 -0.001803437382 -994.914300339669 -0.000085617637 -994.914347732717 -0.000047393048 -994.914355502896 -0.000007770179 -994.914360803978 -0.000005301082 -994.914346228284 0.000014575694 -994.914362355212 -0.000016126927 -994.914363035678 -0.000000680466 -994.914363068587 -0.000000032909 -994.914363092166 -0.000000023579 -994.914363093190 -0.000000001024 -994.914363093279 -0.000000000089 -994.914363093303 -0.000000000024 -994.914363093 21 9.900406976918e+02 -5.810007546243e+03 2.079550673728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354232. IVT= 231862 IEndB= 231862 NGot= 4160749568 MDV= 3548700017 LenX= 3548700017 LenY= 3548629880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 4160748860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135319. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 9.40D+02 2.12D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.14D+02 2.96D+00. 132 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.10D+00 9.23D-02. 132 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.45D-04 1.43D-03. 84 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.64D-08 2.09D-05. 9 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 5.48D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.59D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 623 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.378 -5.139 229.479 -9.693 -13.573 127.066 644.444 3.843 419.631 -38.761 -50.029 209.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3113S 2017-05-18T04:26:13.000+02:00 -18.81162 -18.76512 -18.74546 -14.05797 -13.98596 -10.03844 -9.98456 -9.96431 -9.96017 -9.95775 -9.92776 -9.92409 -9.92167 -9.92117 -9.91905 -9.91760 -9.91434 -9.90746 -9.90318 -9.90059 -9.89938 -9.89538 -1.00905 -0.93957 -0.93411 -0.91703 -0.83136 -0.78439 -0.74729 -0.71889 -0.70062 -0.68653 -0.67188 -0.65868 -0.63104 -0.62205 -0.59745 -0.58139 -0.56472 -0.53171 -0.51794 -0.50836 -0.49773 -0.48906 -0.46997 -0.43271 -0.42892 -0.42574 -0.42059 -0.41709 -0.40820 -0.40671 -0.39982 -0.39828 -0.39347 -0.38789 -0.38618 -0.36675 -0.36316 -0.35904 -0.35557 -0.35027 -0.34943 -0.33950 -0.33415 -0.32730 -0.32462 -0.32194 -0.31679 -0.31572 -0.30805 -0.30411 -0.29389 -0.29166 -0.26289 -0.26032 -0.23733 -0.21879 -0.20059 -0.19586 -0.15733 -0.09619 -0.08061 -0.03074 0.01050 0.03544 0.04700 0.06993 0.07615 0.08129 0.08439 0.09651 0.09862 0.10581 0.10842 0.11159 0.11558 0.12580 0.12810 0.12874 0.13646 0.13947 0.14400 0.14950 0.15079 0.15226 0.15804 0.16112 0.16685 0.17475 0.17865 0.18104 0.18643 0.19051 0.19189 0.19361 0.20076 0.20688 0.21486 0.22303 0.22410 0.23401 0.24031 0.24049 0.24429 0.25130 0.25200 0.25716 0.26023 0.26741 0.27113 0.27403 0.28088 0.28419 0.28638 0.29873 0.30606 0.31353 0.32138 0.32400 0.32962 0.33276 0.33543 0.34326 0.34431 0.34864 0.35459 0.36122 0.36377 0.37362 0.37698 0.38156 0.38726 0.40109 0.40282 0.40889 0.41157 0.42069 0.42556 0.42709 0.42900 0.44509 0.44663 0.46657 0.46979 0.47997 0.49544 0.50440 0.51250 0.52286 0.52906 0.54511 0.54788 0.55933 0.57436 0.58089 0.60142 0.60986 0.62712 0.64439 0.65454 0.66653 0.68555 0.72113 0.74108 0.74448 0.75764 0.76792 0.77975 0.79337 0.80869 0.81857 0.83031 0.84633 0.84778 0.86189 0.87192 0.88742 0.89086 0.91409 0.92562 0.93570 0.94060 0.95093 0.95813 0.96503 0.98644 0.99510 1.01758 1.02390 1.04802 1.05722 1.06372 1.06742 1.07022 1.07760 1.08234 1.08687 1.09503 1.11224 1.12313 1.12664 1.13227 1.13646 1.16379 1.20073 1.20790 1.22358 1.25026 1.27103 1.27717 1.29430 1.31088 1.34374 1.38265 1.42130 1.44776 1.48991 1.51373 1.67475 1.70537 1.75290 22.29396 22.46076 22.48290 22.50510 22.53108 22.56518 22.59865 22.60162 22.60574 22.61712 22.61910 22.62371 22.67435 22.68406 22.73337 22.75863 22.81073 31.50377 31.53102 41.51186 41.54991 41.55589 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 O N N 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 H H H -0.313620 -0.247898 -0.230540 -0.439341 -0.078631 0.290104 -0.556717 0.120216 0.241255 0.020653 -0.370493 -0.545511 -0.355838 0.346132 -0.364551 0.155975 -0.615697 -0.616545 0.065980 -0.792331 -0.255035 -0.662474 0.254300 0.225976 0.208499 0.219595 0.339067 0.259208 0.240872 0.280926 0.235077 0.194221 0.215757 0.222306 0.188266 0.223946 0.240136 0.238881 0.261958 0.223116 0.237195 0.219648 0.251446 0.224511 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 O O O N N C C C C C C C C C C C C C C C C C -0.313620 -0.247898 -0.230540 -0.100274 -0.078631 0.290104 -0.076441 0.120216 0.241255 0.020653 0.057601 -0.286303 -0.114966 0.346132 -0.083625 0.155975 0.029358 0.017972 0.065980 -0.051356 0.205276 0.033130 0.00000 1.91043787e+00 -3.66937230e-01 3.03837456e-01 3.40377537e+02 -5.13938385e+00 2.29479254e+02 -9.69274524e+00 -1.35734003e+01 1.27065982e+02 -8.2032 -4.3309 -0.0002 0.0004 0.0007 2.5332 11.6057 26.8897 35.2041 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 11.0561 26.8373 35.1928 36.2006 47.8688 67.6893 80.4360 89.5120 94.9452 101.5529 151.8582 152.0648 159.5301 180.5565 197.4952 213.1119 224.6012 236.8169 244.7047 270.5166 301.2391 307.4328 325.5158 338.0702 363.8598 412.1793 416.9602 433.9181 437.8558 445.2958 463.6711 536.0618 556.4077 583.7426 593.1397 620.4503 620.7352 668.8399 687.2290 710.0993 738.5597 772.2598 779.5264 785.6780 803.0030 817.2415 834.9073 836.4429 857.5104 907.7763 922.0997 943.5674 987.4906 997.4765 1008.4540 1026.5442 1032.0473 1036.0280 1047.2109 1054.9555 1074.9294 1089.2674 1095.5133 1125.9089 1138.4887 1153.1835 1156.4813 1178.4831 1223.2881 1229.7352 1252.4631 1261.1572 1265.8048 1280.1630 1297.7509 1302.1141 1316.8859 1326.9610 1358.3980 1361.0191 1369.7564 1391.2239 1415.5022 1419.0556 1426.6835 1441.8819 1448.1097 1457.3171 1459.5241 1461.1968 1462.6612 1464.6075 1468.0147 1471.4005 1474.5998 1475.9834 1479.0450 1483.4628 1486.6796 1556.4326 1566.6144 1596.0928 1625.9859 1629.8268 2848.5046 2857.8792 2871.2158 2985.6293 2992.8396 3008.5890 3015.8900 3016.6536 3029.6273 3032.6772 3070.1308 3074.8377 3078.3197 3087.5655 3091.2568 3092.5235 3118.1274 3124.1916 3140.3990 3147.4918 3164.0649 3602.6844 3.9732 2.6334 3.0366 4.3602 3.6643 7.2072 3.8955 4.0102 2.3068 4.6172 1.8059 1.7385 3.0570 3.1215 2.0086 1.2539 1.4394 2.0967 1.4223 5.6624 2.9083 6.2864 3.5813 3.2369 3.1138 4.0322 3.8644 3.1501 3.2380 2.8101 4.1293 3.6118 4.2198 5.0006 4.2059 1.5596 2.1135 3.5941 4.9516 4.3468 9.3665 4.1411 4.0512 1.4412 2.0531 1.9069 3.7825 1.4821 3.4814 1.5328 3.8645 2.0773 1.3299 2.4507 3.0171 1.8336 1.8431 2.9472 2.2207 2.1184 2.6594 1.2817 2.1654 1.5302 1.3536 1.6511 1.9117 3.0607 1.7065 1.5035 1.8637 2.7807 2.3023 1.1149 1.3621 1.3836 2.3513 3.3116 1.3465 1.3112 1.2768 1.2322 3.5474 1.1832 3.3095 1.1557 1.1407 1.1066 1.1247 1.1100 1.0538 1.0497 3.9944 1.0911 3.6909 1.0881 1.1117 1.0555 1.0614 8.2215 6.1285 7.5575 7.4361 9.6395 1.0593 1.0646 1.0592 1.0374 1.0361 1.0599 1.0863 1.0746 1.0593 1.0738 1.0970 1.1014 1.1016 1.0978 1.0995 1.1032 1.1059 1.0992 1.0887 1.0911 1.0962 1.0807 0.0003 0.0011 0.0022 0.0034 0.0049 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