Gaussian 09 GINC-KIMIK2109 CBGUSER 000158349 EM64L-G09RevD.01 2-Sep-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 362.23109999999974 0 1 AuxInfo=1/0/N:21,22,10,11,17,15,27,28,18,16,19,14,12,9,20,13,25,26,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:49OO1O1O1O1NNNC3CCC3C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;;s1s12;s9s13;s9;s7;s12s15;s8s16;s12;s19;s10;s11;s2s8s20;s1s3s20;s4s7;s5s7;s25;s26s27;s10;s10;s11;s11;s14;s15;s16;s16;s18;s18;s17;s19;s21;s21;s21;s22;s22;s22;s8;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13678.inp" -scrdir="/scratch/" chk=000158349.chk nprocshared=8 mem=21GB #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 000158349 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 22 22 25 26 27 27 28 13 24 23 24 25 26 9 10 11 16 25 26 18 23 47 14 15 21 29 30 22 31 32 13 17 19 14 33 17 34 18 35 36 39 37 38 20 40 23 24 41 42 43 44 45 46 27 28 28 48 49 1.4087 1.3922 1.2295 1.2263 1.2194 1.2194 1.4106 1.4492 1.4494 1.4383 1.3753 1.3748 1.4453 1.3832 1.0152 1.3932 1.3965 1.5165 1.0954 1.097 1.5166 1.0976 1.0931 1.3912 1.397 1.4546 1.3934 1.0837 1.3979 1.0856 1.5194 1.0962 1.0955 1.0871 1.0959 1.0947 1.3382 1.0857 1.4678 1.4803 1.0951 1.0935 1.0956 1.0946 1.0949 1.0952 1.471 1.4715 1.3337 1.0768 1.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 13 9 9 10 16 16 25 18 18 23 6 6 14 6 6 6 21 21 29 6 6 6 22 22 31 13 13 17 1 1 12 9 9 13 9 9 17 7 7 7 18 18 35 12 12 15 8 8 8 16 16 37 12 12 20 19 19 23 10 10 10 41 41 42 11 11 11 44 44 45 2 2 8 1 1 3 4 4 7 5 5 7 25 25 28 26 26 27 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 24 10 11 11 25 26 26 23 47 47 14 15 15 21 29 30 29 30 30 22 31 32 31 32 32 17 19 19 12 14 14 13 33 33 17 34 34 18 35 36 35 36 36 15 39 39 16 37 38 37 38 38 20 40 40 23 24 24 41 42 43 42 43 43 44 45 46 45 46 46 8 20 20 3 20 20 7 27 27 7 28 28 28 48 48 27 49 49 121.846 120.4139 120.4106 119.1724 124.8849 124.8737 110.2414 123.0323 116.6845 120.24 120.0155 119.9533 120.0312 110.1485 111.7059 110.5496 111.0993 108.0648 105.109 110.1401 109.8573 113.9338 107.9473 110.5864 104.0658 118.8467 118.9322 122.2211 120.5363 117.6814 121.7823 119.0015 123.1108 117.8675 120.3182 122.3183 117.3525 112.171 108.5144 108.6186 109.8137 109.2112 108.4325 120.0201 120.8121 119.1673 112.001 108.7491 107.231 110.5334 110.0589 108.1343 120.2677 117.1841 122.5461 116.2297 121.7394 122.0309 109.8232 113.0488 111.0832 107.1064 107.7469 107.8147 110.2971 111.4571 111.1922 107.9043 108.0302 107.8212 126.2177 120.8973 112.885 121.4038 116.6784 121.9178 129.3003 124.0652 106.6344 129.5188 123.895 106.5862 108.234 124.5141 127.2519 108.3039 124.4961 127.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 24 24 13 13 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 25 25 25 26 26 26 16 16 26 26 16 16 25 25 23 23 23 47 47 47 18 18 47 47 6 6 15 15 6 6 14 14 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 17 17 19 19 13 13 19 19 13 13 17 17 1 1 12 12 9 9 34 34 7 7 7 35 35 35 36 36 36 12 12 40 40 19 19 24 24 19 19 23 23 4 4 7 7 5 5 7 7 25 25 48 48 1 1 1 1 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 13 13 24 24 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 25 25 25 25 26 26 26 26 18 18 18 18 18 18 23 23 23 23 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 13 13 13 13 17 17 17 17 19 19 19 19 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 12 14 3 20 14 15 14 15 21 29 30 21 29 30 22 31 32 22 31 32 18 35 36 18 35 36 4 27 4 27 5 28 5 28 16 37 38 16 37 38 2 20 2 20 13 33 13 33 17 34 17 34 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 1 14 1 14 15 39 15 39 20 40 20 40 9 33 9 33 12 39 12 39 8 37 38 8 37 38 8 37 38 23 24 23 24 2 8 2 8 1 3 1 3 28 48 28 48 27 49 27 49 26 49 26 49 -0.0266 179.9829 179.98 0.0309 150.0124 -30.0004 -30.6332 149.354 -60.9019 63.069 179.7381 119.7359 -116.2933 0.3758 -80.8953 160.3273 44.0314 98.467 -20.3104 -136.6062 -92.7037 28.7941 146.4836 87.2831 -151.219 -33.5296 -0.2226 179.8958 179.7889 -0.0926 0.216 -179.8968 -179.7955 0.0916 -90.0018 32.4541 149.1597 87.6098 -149.9343 -33.2287 0.001 179.8808 -177.5288 2.351 179.9756 -1.6935 -0.0116 178.3193 -179.9714 -1.2099 0.0158 178.7773 -173.7264 66.724 -54.6331 61.9523 -57.5974 -178.9544 -52.8651 -172.4148 66.2282 -176.7098 63.4514 -56.8853 -56.7697 -176.6084 63.0549 56.4684 -63.3703 176.293 -179.9741 0.016 0.0202 -179.9897 -0.0117 -179.7413 179.9943 0.2646 -0.0213 179.4713 179.9727 -0.5346 179.9859 1.5674 -0.0044 -178.4229 -0.004 179.7301 -178.8256 0.9085 60.8812 -60.5533 -179.9323 -59.8688 178.6967 59.3177 -178.6489 59.9166 -59.4624 -179.9872 0.0275 0.5482 -179.4371 29.8869 -150.0001 -150.1278 29.9852 -0.0321 -179.9809 179.9834 0.0347 -179.8325 0.2362 0.0568 -179.8745 179.8409 -0.2 -0.0542 179.9049 -0.0016 -179.9593 179.9273 -0.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 294 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 17170 LenP2D= 52425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.55D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00396 0.00450 0.00543 0.00552 0.00934 0.01123 0.01135 0.01226 0.01373 0.01436 0.01497 0.01540 0.01601 0.01675 0.01716 0.01807 0.01883 0.01903 0.02049 0.02077 0.02082 0.02121 0.02125 0.02135 0.02148 0.02172 0.02288 0.02365 0.02453 0.02964 0.04134 0.04194 0.04379 0.04445 0.04718 0.04920 0.05507 0.05539 0.05559 0.05609 0.05626 0.05641 0.05704 0.05748 0.05808 0.09513 0.09591 0.09711 0.09744 0.12768 0.12972 0.13002 0.13113 0.14846 0.15788 0.15947 0.15991 0.15998 0.16000 0.16000 0.16000 0.16012 0.16039 0.16067 0.16110 0.16260 0.21779 0.21927 0.22137 0.22179 0.22381 0.22661 0.22731 0.23372 0.23514 0.23747 0.24608 0.24711 0.24798 0.24926 0.24984 0.24994 0.24995 0.25006 0.25123 0.25416 0.25946 0.28128 0.30720 0.30895 0.31125 0.32116 0.33594 0.34006 0.34035 0.34111 0.34138 0.34151 0.34185 0.34219 0.34241 0.34256 0.34278 0.34285 0.34378 0.34472 0.34593 0.35124 0.35240 0.35324 0.35372 0.35531 0.35711 0.36035 0.36377 0.36397 0.38325 0.38613 0.39393 0.39852 0.41349 0.42147 0.42978 0.43200 0.44486 0.45327 0.45532 0.46094 0.46383 0.46710 0.47242 0.48613 0.48623 0.54788 0.55920 0.57321 0.86819 0.92206 0.94662 0.95578 RFO step: Lambda=-2.12057739D-07. 1 2 3 0.00187502 0.00000260 0.00000000 0.00000143 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.64643 2.73149 2.41615 2.37827 2.37471 2.37259 2.62611 2.79778 2.79820 2.76940 2.68010 2.68298 2.76775 2.60568 1.94998 2.70394 2.73367 2.92164 2.08785 2.08955 2.92166 2.08977 2.08795 2.70386 2.69759 2.69663 2.64261 2.06237 2.63356 2.06431 2.93285 2.08650 2.08940 2.07113 2.08521 2.08930 2.63251 2.07264 2.84991 2.76161 2.08908 2.08571 2.08788 2.08872 2.08525 2.08812 2.85093 2.84773 2.57046 2.05991 2.05964 2.13360 2.13038 2.12361 2.02919 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2.05964 2.13352 2.13034 2.12349 2.02935 2.18868 2.16419 1.92654 2.13024 2.11120 2.04170 2.11495 2.11261 2.05562 1.98019 1.91262 1.87471 1.92894 1.91125 1.85089 1.97972 1.87607 1.90965 1.91231 1.92839 1.85270 2.03591 2.06625 2.18103 2.09780 2.03848 2.14688 2.09132 2.13773 2.05401 2.11402 2.09722 2.07182 1.95839 1.87188 1.89757 1.93265 1.89748 1.90502 2.12259 2.07228 2.08828 1.98396 1.89594 1.89812 1.90151 1.88896 1.89357 2.13333 2.11342 2.03644 2.05084 2.09903 2.13331 1.92627 1.94254 1.93506 1.89090 1.88561 1.88162 1.92509 1.94302 1.93554 1.88924 1.88604 1.88308 2.14862 2.10255 2.03197 2.01254 2.03643 2.23421 2.19561 2.23769 1.84976 2.18636 2.24437 1.85196 1.89958 2.12356 2.26003 1.89688 2.12667 2.25964 0.00207 3.13531 -3.14146 0.00268 -3.05518 0.08888 0.08181 -3.05732 -1.52323 0.64191 2.64516 1.62273 -2.49532 -0.49207 -1.51343 2.65298 0.64838 1.62381 -0.49297 -2.49756 -1.78943 0.33660 2.39434 1.24977 -2.90738 -0.84965 -0.09690 3.06072 3.13521 0.00965 0.11470 -3.05799 -3.11589 -0.00539 -1.61410 0.50581 2.56360 1.53814 -2.62513 -0.56734 0.03419 -3.09703 -3.11765 0.03431 -3.13391 0.02550 0.00529 -3.11848 3.14077 0.01591 0.00156 -3.12330 -3.11574 1.06728 -1.02708 1.01121 -1.08896 3.09987 -1.02158 -3.12175 1.06708 -3.12951 1.05606 -1.04077 -1.03320 -3.13081 1.05555 1.00211 -1.09550 3.09085 3.13728 0.00457 -0.00453 -3.13723 0.00254 3.13437 -3.13882 -0.00700 0.00218 -3.13740 -3.13965 0.00396 -3.14153 -0.01692 -0.00855 3.11607 -0.00554 -3.13728 3.11955 -0.01218 1.17074 -0.94607 -3.00182 -0.92022 -3.03703 1.19040 -3.01297 1.15340 -0.90235 -3.13796 0.00266 0.00171 -3.14086 0.01115 -3.14052 -3.12945 0.00207 -0.00500 3.13951 3.13557 -0.00310 -3.13568 0.01163 -0.01063 3.13668 3.10756 -0.03502 -0.00156 3.13906 0.00742 -3.13309 -3.14047 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000017 0.008655 0.001876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.657580e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 22 22 25 26 27 27 28 13 24 23 24 25 26 9 10 11 16 25 26 18 23 47 14 15 21 29 30 22 31 32 13 17 19 14 33 17 34 18 35 36 39 37 38 20 40 23 24 41 42 43 44 45 46 27 28 28 48 49 1.4004 1.4454 1.2786 1.2585 1.2566 1.2555 1.3897 1.4805 1.4807 1.4655 1.4182 1.4198 1.4646 1.3789 1.0319 1.4309 1.4466 1.5461 1.1048 1.1057 1.5461 1.1059 1.1049 1.4308 1.4275 1.427 1.3984 1.0914 1.3936 1.0924 1.552 1.1041 1.1057 1.096 1.1034 1.1056 1.3931 1.0968 1.5081 1.4614 1.1055 1.1037 1.1049 1.1053 1.1035 1.105 1.5086 1.507 1.3602 1.0901 1.0899 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 A87 A88 13 9 9 10 16 16 25 18 18 23 6 6 14 6 6 6 21 21 29 6 6 6 22 22 31 13 13 17 1 1 12 9 9 13 9 9 17 7 7 7 18 18 35 12 12 15 8 8 8 16 16 37 12 12 20 19 19 23 10 10 10 41 41 42 11 11 11 44 44 45 2 2 8 1 1 3 4 4 7 5 5 7 25 25 28 26 26 27 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 24 10 11 11 25 26 26 23 47 47 14 15 15 21 29 30 29 30 30 22 31 32 31 32 32 17 19 19 12 14 14 13 33 33 17 34 34 18 35 36 35 36 36 15 39 39 16 37 38 37 38 38 20 40 40 23 24 24 41 42 43 42 43 43 44 45 46 45 46 46 8 20 20 3 20 20 7 27 27 7 28 28 28 48 48 27 49 49 122.2464 122.0619 121.674 116.264 125.4029 123.9979 110.3815 122.0505 120.9669 116.9794 121.1698 121.0472 117.7829 113.4665 109.578 107.4126 110.5191 109.5029 106.0501 113.4259 107.4945 109.4158 109.568 110.4838 106.1554 116.651 118.3854 124.9636 120.1913 116.7981 123.0087 119.819 122.4801 117.6936 121.1232 120.1574 118.7125 112.1902 107.2638 108.705 110.7455 108.7189 109.157 121.6132 118.7327 119.6516 113.6646 108.6191 108.7591 108.9406 108.2485 108.4963 122.2335 121.0841 116.6823 117.5055 120.2647 122.2297 110.3639 111.3066 110.8695 108.34 108.0372 107.8066 110.3014 111.3209 110.8964 108.2507 108.064 107.8913 123.1084 120.4664 116.4226 115.3161 116.6776 128.0061 125.7996 128.2116 105.9817 125.2707 128.5945 106.1098 108.8398 121.6742 129.485 108.6838 121.8509 129.4653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 24 24 13 13 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 25 25 25 26 26 26 16 16 26 26 16 16 25 25 23 23 23 47 47 47 18 18 47 47 6 6 15 15 6 6 14 14 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 17 17 19 19 13 13 19 19 13 13 17 17 1 1 12 12 9 9 34 34 7 7 7 35 35 35 36 36 36 12 12 40 40 19 19 24 24 19 19 23 23 4 4 7 7 5 5 7 7 25 25 48 1 1 1 1 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 13 13 24 24 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 25 25 25 25 26 26 26 26 18 18 18 18 18 18 23 23 23 23 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 13 13 13 13 17 17 17 17 19 19 19 19 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 12 14 3 20 14 15 14 15 21 29 30 21 29 30 22 31 32 22 31 32 18 35 36 18 35 36 4 27 4 27 5 28 5 28 16 37 38 16 37 38 2 20 2 20 13 33 13 33 17 34 17 34 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 1 14 1 14 15 39 15 39 20 40 20 40 9 33 9 33 12 39 12 39 8 37 38 8 37 38 8 37 38 23 24 23 24 2 8 2 8 1 3 1 3 28 48 28 48 27 49 27 49 26 49 26 0.0969 179.6129 -179.9401 0.2097 -175.0855 5.068 4.755 -175.0915 -87.2675 36.786 151.5622 92.8839 -143.0626 -28.2864 -86.8902 151.8258 36.9644 92.959 -28.3249 -143.1864 -102.3706 19.4566 137.3626 71.7471 -166.4256 -48.5196 -5.5888 175.3161 179.6116 0.5165 6.5393 -175.1522 -178.5733 -0.2648 -92.5734 28.8665 146.769 88.0981 -150.462 -32.5594 2.0196 -177.3871 -178.6266 1.9668 -179.5584 1.4469 0.293 -178.7017 179.9583 0.9268 0.1067 -178.9247 -178.418 61.2493 -58.7496 58.0416 -62.2911 177.7101 -58.4285 -178.7612 61.24 -179.2841 60.5278 -59.6056 -59.1709 -179.359 60.5076 57.4455 -62.7425 177.124 179.752 0.2671 -0.2811 -179.766 0.1479 179.5762 -179.8165 -0.3882 0.1534 -179.73 -179.8828 0.2338 -179.9917 -0.9495 -0.4905 178.5517 -0.3312 -179.7544 178.7139 -0.7092 66.9818 -54.2787 -172.0741 -52.8353 -174.0957 68.1089 -172.7596 65.98 -51.8154 -179.7826 0.1605 0.1056 -179.9513 0.6893 -179.8873 -179.2526 0.1708 -0.3353 179.8365 179.6051 -0.2231 -179.6617 0.6739 -0.5957 179.7399 178.1088 -1.9425 -0.1243 179.8244 0.4387 -179.5048 -179.9313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 362.23109999999974 AuxInfo=1/0/N:21,22,10,11,17,15,27,28,18,16,19,14,12,9,20,13,25,26,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:49OO1O1O1O1NNNC3CCC3C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;;s1s12;s9s13;s9;s7;s12s15;s8s16;s12;s19;s10;s11;s2s8s20;s1s3s20;s4s7;s5s7;s25;s26s27;s10;s10;s11;s11;s14;s15;s16;s16;s18;s18;s17;s19;s21;s21;s21;s22;s22;s22;s8;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761597 0.000000 2.284989 4.059582 0.000000 5.463213 3.765878 4.987532 0.000000 8.364245 3.955769 7.153727 4.603735 0.000000 4.826078 8.385116 7.111037 8.653918 12.014028 0.000000 6.584270 3.114720 5.489910 2.345827 2.347430 10.288939 0.000000 4.225308 2.331196 2.654951 3.268116 4.530866 8.667537 2.934551 0.000000 3.673793 6.978400 5.934080 7.364747 10.609869 1.410575 8.913015 7.318458 0.000000 6.062522 9.192270 8.332228 9.663106 12.812984 1.449235 11.228852 9.752795 2.481891 0.000000 5.130386 9.213654 7.348451 9.169654 12.797979 1.449433 10.924566 9.157303 2.482023 2.499788 0.000000 2.431315 4.192852 4.076444 5.002383 7.826722 4.212373 6.226628 4.752413 2.801809 5.098725 5.104327 0.000000 1.408665 4.988080 3.567892 5.632051 8.679461 3.694711 6.941767 5.003306 2.400993 4.842186 4.283212 1.391223 0.000000 2.397807 6.358149 4.682794 6.805658 10.047075 2.428327 8.275170 6.358817 1.393179 3.701508 2.914637 2.432893 1.393373 0.000000 4.175990 6.439627 6.261522 6.899943 9.932293 2.430429 8.375624 7.158425 1.396492 2.912202 3.701800 2.420744 2.767653 2.416306 0.000000 6.499370 3.572157 4.979366 2.979666 2.982743 10.659679 1.438324 2.458215 9.301841 11.714427 11.156640 6.673344 7.134962 8.473705 8.962413 0.000000 3.697659 5.094361 5.472825 5.748216 8.547282 3.711561 7.061794 5.983868 2.423893 4.287453 4.862267 1.397042 2.400557 2.799406 1.397909 7.706494 0.000000 5.655341 2.905822 3.893821 3.697711 3.617014 10.099395 2.454937 1.445316 8.740541 11.162676 10.597492 6.116665 6.442332 7.802671 8.513757 1.519389 7.283709 0.000000 2.811298 2.756345 3.573748 4.002705 6.392945 5.666340 4.880188 3.529855 4.255797 6.526523 6.515342 1.454641 2.451436 3.747227 3.769214 5.361132 2.496956 4.807730 0.000000 2.445366 2.349365 2.369493 3.775983 5.985720 6.418418 4.388636 2.376308 5.040140 7.427414 7.066981 2.422645 2.802882 4.195899 4.843294 4.532228 3.704722 3.753915 1.338228 0.000000 6.175581 9.012831 8.346600 10.071096 12.759698 2.431901 11.375460 9.776822 3.005865 1.516506 3.548002 5.197100 5.010330 4.035672 3.274002 11.851867 4.437449 11.159340 6.530700 7.413879 0.000000 5.642207 9.567757 7.766763 8.915127 12.890639 2.432000 10.885709 9.378574 3.189315 3.366162 1.516584 5.517978 4.815978 3.627767 4.153682 11.154838 5.232706 10.784036 6.860501 7.429151 4.702047 0.000000 3.808965 1.229477 2.914230 3.354357 4.602367 7.855257 3.203824 1.383197 6.463287 8.815112 8.527843 3.744297 4.269579 5.662888 6.135690 3.315725 4.879804 2.486303 2.383628 1.467827 8.747740 8.840362 0.000000 1.392173 3.647305 1.226317 4.627087 7.119403 6.100146 5.405543 2.866558 4.847259 7.271953 6.489664 2.850129 2.447853 3.691411 5.068011 5.217103 4.246597 4.283191 2.462962 1.480260 7.304356 6.917866 2.578848 0.000000 6.095502 3.269926 5.444749 1.219420 3.446175 9.360326 1.375302 3.260362 8.018369 10.279200 10.001605 5.455370 6.247877 7.503030 7.422746 2.494581 6.154251 3.351512 4.249125 4.037024 10.551000 9.850470 3.233678 5.115303 0.000000 7.536810 3.377560 6.520525 3.445357 1.219359 11.029659 1.374813 3.929857 9.637576 11.847656 11.793769 6.893410 7.772088 9.113904 8.950921 2.494023 7.582319 3.305914 5.498370 5.182910 11.891813 11.811690 3.913578 6.364116 2.256081 0.000000 6.895948 3.630949 6.540488 2.379170 3.434727 9.608348 2.283345 4.407840 8.279743 10.354761 10.408144 5.753109 6.787077 7.989648 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6.738841 8.094876 8.297292 7.197500 5.584997 4.901667 6.111045 6.669267 4.828219 5.879994 2.623014 0.000000 7.952255 10.648461 10.204438 12.538460 14.220710 3.476270 13.295157 11.541602 4.318701 2.191336 4.309969 6.670902 6.667893 5.672248 4.273880 13.714641 5.549944 12.888359 7.995597 9.102782 1.105492 5.370029 10.443109 9.126939 12.701399 13.543227 12.586011 13.082850 2.526424 2.513759 3.885052 5.001267 6.138611 3.515486 13.784692 14.747105 12.881487 13.498037 5.879513 8.307326 0.000000 6.564226 9.091171 8.746050 11.297705 12.707242 2.827191 11.865971 9.975188 3.199910 2.201948 3.899163 5.208426 5.282390 4.464774 3.012554 12.214209 4.156915 11.298292 6.482239 7.571767 1.103710 5.210781 8.881286 7.651128 11.394420 12.099817 11.346839 11.759752 2.566688 3.106745 3.797561 4.277627 5.075257 2.444186 12.340301 13.220573 11.253780 11.876974 4.532627 6.804437 1.791127 0.000000 7.121485 10.372289 9.343206 12.299145 14.055207 2.802220 13.040951 10.954186 3.772994 2.197290 3.206075 6.306609 5.996232 4.874783 4.206135 13.273096 5.481575 12.339091 7.664607 8.585147 1.104856 4.542373 9.990414 8.381977 12.537576 13.413767 12.628976 13.138446 3.112214 2.539168 2.631994 3.649318 5.124529 3.856387 13.289299 14.300938 12.406403 12.824974 6.063532 8.162215 1.788632 1.784575 0.000000 5.941889 10.562877 7.842425 10.823787 14.021827 3.475494 12.285927 10.231548 4.305245 4.314448 2.190406 6.670600 5.536046 4.249179 5.676339 12.304034 6.683610 11.685122 7.931331 8.240778 5.374447 1.105303 9.719585 7.353998 11.548437 13.139537 12.055233 12.967275 5.005104 3.891895 2.518536 2.521128 3.515871 6.110414 11.893968 13.376840 12.196030 12.030456 7.699349 8.847045 6.120767 6.024947 5.116591 0.000000 4.633513 9.026037 6.594834 9.151685 12.417803 2.821272 10.657569 8.805349 3.183639 3.891491 2.201953 5.212895 4.151124 2.996072 4.461669 10.779266 5.297431 10.252898 6.427163 6.769959 5.205004 1.103465 8.228735 5.995027 9.857835 11.489366 10.310919 11.249674 4.268703 3.789204 3.107421 2.569176 2.454160 5.041203 10.388280 11.869542 10.754649 10.696266 6.306159 7.320336 6.016065 5.644859 5.274573 1.789768 0.000000 6.212383 10.357806 8.290764 10.628133 13.801832 2.808510 12.130952 10.383166 3.775476 3.211518 2.197737 6.321357 5.481104 4.198833 4.893452 12.361322 6.025064 11.833139 7.651448 8.209443 4.544801 1.104985 9.682584 7.589903 11.278542 12.865293 11.572194 12.496935 3.656888 2.633726 2.535960 3.112145 3.879046 5.106202 12.019571 13.460523 12.259586 12.329780 6.917201 8.425509 5.113733 5.282395 4.610382 1.788886 1.785441 0.000000 3.848616 3.231220 1.895146 3.945804 5.341187 8.595294 3.815245 1.031885 7.331390 9.838173 8.951779 4.943115 4.886603 6.166302 7.365197 3.094626 6.327271 2.182939 3.937722 2.554994 10.477739 9.160452 2.063262 2.431509 4.124061 4.840379 5.320060 5.658759 9.778021 10.609991 9.965357 8.347951 6.386067 8.380353 2.977428 4.004811 2.999813 2.417697 6.717115 4.451533 11.453539 9.915744 10.743661 9.639831 8.285939 9.935583 0.000000 7.304938 4.467983 6.909366 2.858989 4.591490 10.155908 3.370101 5.406173 8.920093 10.815961 11.061721 6.553808 7.355237 8.479110 8.260352 4.749412 7.110542 5.544562 5.585047 5.514145 11.697606 10.981632 4.917027 6.459878 2.278436 3.402866 1.090056 2.219032 10.150048 11.536134 12.084715 11.050872 9.140747 8.828510 4.918216 5.410451 5.622098 6.585308 6.830943 5.166455 12.297660 11.179498 12.454691 11.819334 10.044605 11.207020 6.009288 0.000000 8.535374 4.218637 7.940624 4.592982 2.866033 11.523678 3.372565 5.694186 10.198170 12.126758 12.549403 7.513099 8.556912 9.816949 9.327252 4.740698 8.005250 5.337744 6.285647 6.244508 12.723511 12.756517 5.194455 7.486148 3.406147 2.278663 2.218729 1.089914 11.481100 12.997520 13.514976 12.436376 10.591484 9.819179 5.444726 5.016431 4.906457 6.354742 7.478969 5.530154 13.301693 12.008412 13.475085 13.628546 11.904955 13.057557 6.603708 2.746130 0.000000 0.4288903 0.0665999 0.0635883 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= 304 304 304 304 304 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 16607 LenP2D= 50576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.60D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1312.84381615528 -1313.00698848335 -0.163172328070 -1313.18021420289 -0.173225719537 -1312.19788955125 0.982324651642 -1313.35419750160 -1.156307950352 -1313.42383181850 -0.069634316902 -1313.43424177887 -0.010409960370 -1313.43555281191 -0.001311033039 -1313.43564628993 -0.000093478012 -1313.43565986556 -0.000013575634 -1313.43546688854 0.000192977024 -1313.43546576068 0.000001127851 -1313.43546759344 -0.000001832756 -1313.43546790102 -0.000000307575 -1313.43546803314 -0.000000132124 -1313.43546804228 -0.000000009138 -1313.43546804348 -0.000000001206 -1313.43546804356 -0.000000000076 -1313.43546804357 -0.000000000014 -1313.43546804 19 1.309423099192e+03 -8.189531991215e+03 3.005402160882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365186. IVT= 334208 IEndB= 334208 NGot= 2818572288 MDV= 1466056075 LenX= 1466056075 LenY= 1465951950 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78856712e+00 1.36259809e+00 8.78991131e-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 45 46 47 48 49 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019863232 -0.005296582 0.002943199 -0.033239312 0.039083684 -0.035239182 -0.001857474 -0.046047512 0.010125426 0.035819616 -0.030865967 0.041267751 -0.046525907 -0.026322801 -0.029035092 -0.015990586 -0.009018574 -0.003028257 -0.007932559 -0.027743850 0.008870856 -0.007279358 0.009972323 -0.003664400 0.041378793 -0.002319350 0.008587526 0.002912382 0.005028824 -0.002489772 0.011602236 -0.002861597 0.003711204 -0.039692435 0.010626515 -0.009447127 0.009808770 -0.017355137 0.006481191 -0.016685701 -0.020639081 0.003622146 -0.021564285 0.024516279 -0.010987866 -0.009765975 -0.009123006 0.005898465 0.017752593 0.009775012 0.000272085 0.001320025 -0.005451545 -0.008997681 0.046587508 0.030120792 0.001912294 0.000944152 -0.024213376 0.006123883 0.005701962 0.005364879 -0.013929451 -0.000909135 -0.002207184 0.013063339 0.012394449 -0.052133729 0.034819154 -0.015121713 0.042776560 -0.010628125 0.000427540 0.029980324 -0.010543694 0.011950564 0.029961663 -0.003121889 0.009045846 0.018444730 0.002419712 -0.002587758 0.019744103 -0.007165765 -0.002284809 0.009740720 0.000832596 0.002596488 -0.003922660 0.005804283 0.005372481 0.001208571 -0.004973173 -0.006533432 -0.005736805 -0.002161681 0.003142835 -0.003932632 0.001446475 0.006017960 0.002506018 0.000479152 0.001654678 -0.000374737 0.005606272 -0.006899635 -0.000687397 0.000078074 -0.002625461 0.002222023 -0.004432960 -0.005617163 -0.006161041 0.000985559 -0.004585873 0.003527927 -0.001128948 -0.007201666 0.002341846 -0.002978302 0.004751411 0.004386418 -0.005051859 -0.006483215 0.000670500 -0.000711062 0.001296093 -0.005479540 -0.000210608 0.002968708 -0.004006583 0.006700492 -0.006071206 0.000280367 0.001264020 0.002775327 0.005485161 0.000182956 0.007741994 -0.003337606 -0.002294014 0.007858100 0.003340676 0.005573999 -0.006231083 0.004132379 -0.006851201 0.052133729 0.015862602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1313.48792029862 -1313.48805936044 -0.000139061825 -1313.48805569313 0.000003667316 -1313.48826952090 -0.000213827770 -1313.48826885969 0.000000661203 -1313.48826979785 -0.000000938156 -1313.48827006885 -0.000000271001 -1313.48827010779 -0.000000038938 -1313.48827010932 -0.000000001536 -1313.48827010976 -0.000000000439 -1313.48827010982 -0.000000000059 -1313.48827010983 -0.000000000008 -1313.48827011 12 1.307315985772e+03 -8.043718290020e+03 2.933968618065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365186. IVT= 334208 IEndB= 334208 NGot= 2818572288 MDV= 1466056075 LenX= 1466056075 LenY= 1465951950 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= 52003 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 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13237 0.85926 0.95110 0.90406 1.04208 1.16426 1.21932 0.20726 0.34709 0.42805 1.13249 0.85921 0.96710 0.87075 1.25552 1.07652 1.05034 0.41904 0.32859 0.34809 1.13250 0.85918 0.97091 0.87367 1.22592 1.07145 1.08545 0.38619 0.28586 0.36452 1.13255 0.85911 0.98068 0.85263 1.03080 1.29336 1.03945 0.33472 0.41013 0.26587 1.13255 0.85912 0.98065 0.85317 1.00617 1.29678 1.06124 0.31419 0.41527 0.28290 1.15913 0.83112 0.81147 0.72837 0.95088 0.99786 1.13458 0.04714 0.14057 0.35307 1.15920 0.83099 0.82562 0.69680 1.09456 0.96929 1.02587 0.31678 0.11325 0.16928 1.15915 0.83109 0.82267 0.72751 0.96761 1.04535 1.10078 0.13295 0.24154 0.36221 1.17443 0.81405 0.76809 0.33183 0.83922 0.89443 0.82629 -0.10177 -0.09181 0.05313 1.17432 0.81428 0.73386 0.63958 0.88672 0.84784 0.89870 0.15617 0.14019 0.10417 1.17432 0.81427 0.73398 0.64169 0.91475 0.85128 0.86738 0.18150 0.14404 0.07534 1.17422 0.81394 0.74858 0.39678 0.91963 0.88325 0.85394 -0.14195 -0.12535 0.06143 1.17443 0.81368 0.77144 0.37078 0.91124 0.79948 0.82291 -0.03313 0.06312 0.12612 1.17421 0.81403 0.73771 0.56520 0.89783 0.89842 0.87259 0.14841 0.17829 0.23667 1.17430 0.81407 0.74407 0.54884 0.92431 0.87869 0.83664 0.09845 0.16218 0.21415 1.17431 0.81424 0.73572 0.62971 0.94619 0.74652 0.94899 0.14597 0.05418 0.14484 1.17439 0.81397 0.75130 0.58619 0.92487 0.87443 0.80973 0.12296 0.15894 0.20977 1.17429 0.81426 0.73241 0.63297 0.76471 0.94234 0.93697 0.05589 0.18015 0.15849 1.17442 0.81380 0.75731 0.60899 0.92772 0.88271 0.78409 0.01827 0.18802 0.19913 1.17427 0.81393 0.74516 0.47608 0.90136 0.87813 0.85283 -0.01384 0.00148 0.14776 1.17425 0.81438 0.72617 0.68232 0.91966 0.92434 0.86408 0.21638 0.21488 0.12142 1.17424 0.81438 0.72598 0.68370 0.93256 0.92390 0.85251 0.23551 0.21184 0.10308 1.17450 0.81394 0.78568 0.24208 0.89409 0.81859 0.78298 0.09604 0.07626 0.13004 1.17459 0.81379 0.79375 0.26676 0.76778 0.86734 0.81542 0.12803 0.11408 0.15274 1.17457 0.81410 0.79927 0.22702 0.76363 0.89561 0.82052 0.13406 0.09492 0.08935 1.17458 0.81412 0.80070 0.22622 0.77558 0.89486 0.80778 0.12090 0.08330 0.09475 1.17445 0.81411 0.76430 0.54130 0.80807 0.90603 0.87897 0.17423 0.12584 0.06426 1.17445 0.81410 0.76572 0.54045 0.79560 0.91102 0.88495 0.14757 0.12906 0.08037 0.51598 0.25507 0.51580 0.25445 0.51600 0.25604 0.51551 0.24895 0.51134 0.21857 0.51705 0.24772 0.50806 0.25041 0.50959 0.25559 0.50669 0.21634 0.51295 0.26472 0.51429 0.24170 0.50507 0.19703 0.50842 0.26981 0.51036 0.25038 0.50963 0.26923 0.50830 0.26807 0.51014 0.24360 0.50984 0.27297 0.47214 0.16997 0.50785 0.22421 0.50766 0.22438 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 45 46 47 48 49 O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.254850 -0.307662 -0.255650 -0.199302 -0.202041 -0.154194 -0.201643 -0.390878 0.492108 -0.395821 -0.398548 0.415520 0.179926 -0.523360 -0.395673 -0.340680 -0.426543 -0.392476 -0.354471 0.022865 -0.657879 -0.657715 0.185801 0.105728 0.186957 0.207216 -0.251556 -0.243293 0.228953 0.229748 0.227960 0.235532 0.270086 0.235233 0.241536 0.234822 0.276975 0.222331 0.244007 0.297899 0.221768 0.239258 0.221139 0.223627 0.246260 0.217191 0.357890 0.267938 0.267961 0.00000 3.79564478e+00 1.25937289e+00 -1.22015983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6476 3.2010 -0.3101 10.1695 -117.8301 -152.6104 -176.9979 9.0518 -7.8249 0.1622 31.3161 -3.4643 -27.8518 9.0518 -7.8249 0.1622 431.7804 34.7687 -62.0063 -54.4140 -4.3967 74.6177 51.4669 -3.6278 -31.6512 -22.0283 -17023.1319 -1924.7154 -1494.0700 277.4002 -198.7896 -147.0208 203.4039 259.9672 162.5912 -2995.8978 -3551.5340 -548.7097 -36.0955 35.1871 -0.8462 0 -1313.4882701 5.379E-9 2.778E-5 23.2827222,-2.5756212,-20.707101,6.7297598,-5.8176028,0.1205609 C01 [X(C20H21N3O5)] 3.7956448 1.2593729 -0.122016 @ 0.000080932 0.000017180 0.000022564 -0.000003274 -0.000010583 -0.000008210 0.000024788 0.000009731 -0.000027131 0.000046641 -0.000032542 0.000039806 -0.000057951 -0.000020933 -0.000023466 0.000049178 0.000007908 -0.000066754 -0.000024504 -0.000017150 0.000047597 0.000077404 -0.000071208 -0.000017192 -0.000043508 -0.000005378 0.000027219 -0.000008601 -0.000015542 0.000003216 -0.000010352 0.000025188 -0.000003348 0.000012686 0.000002568 -0.000004297 -0.000013285 -0.000011621 0.000009774 -0.000001793 -0.000014047 -0.000002052 0.000031480 -0.000003494 0.000018689 -0.000012132 0.000030398 -0.000050309 -0.000009019 -0.000003359 -0.000016344 -0.000011672 0.000030257 0.000022828 -0.000012095 0.000016947 -0.000010861 0.000018574 -0.000000161 0.000015669 0.000003293 -0.000022697 0.000005419 -0.000010331 0.000004072 -0.000000491 -0.000015447 0.000027707 0.000014658 -0.000121180 -0.000026035 0.000029560 -0.000081029 0.000007444 -0.000014000 0.000122665 -0.000002823 -0.000063438 0.000019582 0.000034433 -0.000026131 -0.000029350 0.000032906 0.000026058 0.000027987 0.000004796 0.000003613 -0.000001301 -0.000001638 0.000028094 -0.000008996 0.000005091 0.000010243 0.000043203 -0.000005278 -0.000004969 -0.000025124 0.000010548 0.000002771 -0.000005251 0.000000390 -0.000007008 0.000019617 0.000006707 -0.000001123 -0.000017012 -0.000024780 0.000031276 0.000003371 -0.000020555 -0.000007556 -0.000015286 0.000010452 0.000003479 0.000003873 -0.000001039 -0.000003311 0.000013668 0.000001119 -0.000001214 -0.000007477 0.000005515 -0.000004614 -0.000023036 -0.000008001 0.000018287 0.000011960 0.000011437 -0.000001867 -0.000003013 -0.000002421 0.000014954 -0.000005823 0.000001092 -0.000003399 0.000001768 -0.000003690 0.000012332 -0.000031727 0.000019516 -0.000034317 0.000002656 -0.000000619 -0.000000616 -0.000005759 0.000002191 -0.000004087 362.23109999999974 AuxInfo=1/0/N:21,22,10,11,17,15,27,28,18,16,19,14,12,9,20,13,25,26,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:49OO1O1O1O1NNNC3CCC3C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;;s1s12;s9s13;s9;s7;s12s15;s8s16;s12;s19;s10;s11;s2s8s20;s1s3s20;s4s7;s5s7;s25;s26s27;s10;s10;s11;s11;s14;s15;s16;s16;s18;s18;s17;s19;s21;s21;s21;s22;s22;s22;s8;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000158349 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H21N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.23109999999974 0 1 AuxInfo=1/0/N:21,22,10,11,17,15,27,28,18,16,19,14,12,9,20,13,25,26,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:49OO1O1O1O1NNNC3CCC3C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;;s1s12;s9s13;s9;s7;s12s15;s8s16;s12;s19;s10;s11;s2s8s20;s1s3s20;s4s7;s5s7;s25;s26s27;s10;s10;s11;s11;s14;s15;s16;s16;s18;s18;s17;s19;s21;s21;s21;s22;s22;s22;s8;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15219.inp" -scrdir="/scratch/" chk=000158349-Freq.chk nprocshared=8 mem=21GB #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 000158349 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000172 0.000054 0.107930 0.024728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303517e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2488.9454016801 322 756 322 101 101 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 49 49 49 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 0 0 0 0 0 362.23109999999974 AuxInfo=1/0/N:21,22,10,11,17,15,27,28,18,16,19,14,12,9,20,13,25,26,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:49OO1O1O1O1NNNC3CCC3C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;;s1s12;s9s13;s9;s7;s12s15;s8s16;s12;s19;s10;s11;s2s8s20;s1s3s20;s4s7;s5s7;s25;s26s27;s10;s10;s11;s11;s14;s15;s16;s16;s18;s18;s17;s19;s21;s21;s21;s22;s22;s22;s8;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.895712 0.000000 2.286691 4.325467 0.000000 5.941532 4.157187 4.877502 0.000000 8.309608 3.715994 7.086715 4.695790 0.000000 4.840796 8.506924 7.123969 9.794390 12.141867 0.000000 6.751913 3.180684 5.421745 2.382355 2.377126 10.820806 0.000000 4.341927 2.337088 2.744842 3.696418 4.389231 8.876831 3.077588 0.000000 3.704325 7.117431 5.980513 8.556410 10.756079 1.389676 9.473298 7.551123 0.000000 6.186855 9.393267 8.471608 10.786260 12.986657 1.480524 11.783883 10.027011 2.511469 0.000000 5.103359 9.353211 7.287407 10.372419 12.978713 1.480744 11.515827 9.385422 2.506950 2.514906 0.000000 2.454341 4.229361 4.143864 6.205839 7.880235 4.279337 6.734795 4.922453 2.889705 5.212147 5.217709 0.000000 1.400429 5.092373 3.584615 6.516157 8.698786 3.723967 7.305084 5.159497 2.448039 4.958457 4.307297 1.430820 0.000000 2.383821 6.471237 4.668126 7.695751 10.083722 2.457010 8.651962 6.517657 1.430863 3.825993 2.909820 2.486526 1.398410 0.000000 4.201361 6.513295 6.326850 8.317902 10.098158 2.469298 9.035308 7.385140 1.446595 2.923781 3.837108 2.462834 2.801327 2.463663 0.000000 6.617892 3.584052 4.887314 3.009361 2.973024 11.069869 1.465505 2.525591 9.737039 12.158067 11.618257 7.048063 7.405626 8.755287 9.465274 0.000000 3.726187 5.158950 5.565851 7.237531 8.724434 3.741261 7.757858 6.218663 2.473637 4.316734 4.979415 1.427502 2.432562 2.834824 1.393620 8.231378 0.000000 5.803177 2.859855 4.067881 3.923946 3.403984 10.313585 2.504886 1.464632 8.974171 11.431940 10.846358 6.270444 6.605927 7.973190 8.726117 1.551999 7.497317 0.000000 2.813840 2.802968 3.667644 5.212832 6.466016 5.704185 5.418705 3.707899 4.314599 6.620846 6.592355 1.426995 2.454563 3.760118 3.795669 5.750956 2.531551 4.965941 0.000000 2.474209 2.421667 2.446317 4.478661 5.921656 6.504385 4.642681 2.454862 5.148823 7.596906 7.156496 2.469315 2.851363 4.248471 4.931176 4.693241 3.800347 3.835069 1.393064 0.000000 6.928913 9.852188 9.179051 11.746428 13.483879 2.530867 12.498817 10.611596 3.357067 1.546068 3.396233 5.798819 5.682338 4.653755 3.496576 12.841287 4.801881 11.979411 7.152642 8.188158 0.000000 5.398048 9.799770 7.445829 10.183381 13.284085 2.530470 11.608812 9.665539 3.348204 3.396361 1.546078 5.804925 4.794418 3.480107 4.661013 11.728499 5.702468 11.124973 7.111090 7.551242 4.609566 0.000000 3.884083 1.278571 3.053855 3.867423 4.469820 7.982247 3.369008 1.378867 6.612830 9.022109 8.663889 3.821241 4.358005 5.755809 6.260287 3.388820 5.011504 2.487934 2.481036 1.508107 9.563686 9.040165 0.000000 1.445444 3.753111 1.258525 4.897549 6.984331 6.172724 5.440604 2.901067 4.938027 7.447884 6.534209 2.891240 2.492111 3.735818 5.139866 5.210441 4.316612 4.360142 2.475548 1.461382 8.131321 6.811336 2.600153 0.000000 6.391319 3.508511 5.356359 1.256644 3.536320 10.178119 1.418247 3.565437 8.876162 11.096879 10.884950 6.299673 6.845939 8.111731 8.455463 2.562677 7.251845 3.516968 5.132272 4.507152 11.941574 10.842885 3.587329 5.248095 0.000000 7.584123 3.246540 6.463420 3.540302 1.255521 11.356722 1.419773 3.934404 9.985730 12.202370 12.186708 7.161005 7.952498 9.313688 9.359787 2.547616 8.014293 3.238546 5.789228 5.263164 12.811336 12.390536 3.914328 6.308122 2.330178 0.000000 7.121312 3.772588 6.458820 2.490095 3.547012 10.373533 2.337875 4.627186 9.077381 11.120617 11.245234 6.510681 7.302827 8.529909 8.443218 3.765666 7.209229 4.583199 5.373121 5.118215 11.927081 11.250447 4.267239 6.106479 1.508649 2.331186 0.000000 7.770298 3.628420 7.022034 3.549816 2.491534 11.059613 2.339662 4.795727 9.721996 11.772123 11.994649 7.006034 7.925550 9.213965 8.977600 3.760240 7.660614 4.460220 5.744513 5.518882 12.437282 12.143223 4.427741 6.662335 2.334863 1.506956 1.360228 0.000000 6.303202 9.061011 8.548208 10.366753 12.551905 2.123409 11.382304 9.880708 2.684570 1.104840 3.366975 5.009349 4.998538 4.061598 2.637441 11.880894 3.952076 11.248524 6.358493 7.438369 2.192827 3.985958 8.799866 7.456493 10.630130 11.732571 10.527602 11.185238 0.000000 6.878413 10.333655 9.154400 11.448808 13.903176 2.096285 12.595409 10.859611 3.344161 1.105744 2.548218 6.133798 5.742776 4.507344 3.936159 12.959881 5.316190 12.283961 7.549615 8.458940 2.180477 3.089770 9.908020 8.199284 11.843037 13.073897 11.893024 12.618331 1.766034 0.000000 6.125996 10.302142 8.299603 11.463004 13.960712 2.097627 12.562502 10.390095 3.343137 2.549993 1.105858 6.138099 5.305876 3.923178 4.521475 12.662901 5.762389 11.845657 7.529819 8.145841 3.090569 2.181411 9.648091 7.550785 11.951048 13.196620 12.276955 12.995351 3.579459 2.323903 0.000000 4.543858 8.988366 6.631620 10.144830 12.622608 2.121585 11.178059 8.840100 2.675798 3.365976 1.104894 5.014354 3.943678 2.622187 4.067888 11.153696 5.018244 10.293666 6.307838 6.719502 3.985754 2.192426 8.214818 5.972134 10.654955 11.889800 11.130430 11.833111 4.210803 3.577632 1.767388 0.000000 2.552866 7.169946 4.686861 8.075065 10.712153 2.749452 9.152935 6.889415 2.217113 4.223686 2.604929 3.449830 2.136624 1.091358 3.476227 9.126787 3.924774 8.352356 4.591008 4.822647 5.097552 2.964676 6.314497 3.998122 8.615326 9.934377 9.173372 9.916845 4.639935 4.697471 3.643870 2.089529 0.000000 5.293585 7.274268 7.405374 9.156581 10.779829 2.723296 9.836808 8.338627 2.207645 2.578984 4.198178 3.440316 3.893456 3.460304 1.092386 10.355236 2.144346 9.637228 4.672487 5.897844 2.949661 5.069938 7.153451 6.205116 9.234137 10.057263 9.079859 9.571339 2.068702 3.617738 4.673447 4.614991 4.399042 0.000000 6.415391 4.220845 4.571079 2.604490 4.000683 10.956130 2.080200 2.756447 9.672000 12.103037 11.397250 7.144974 7.320821 8.607645 9.538766 1.104131 8.390630 2.200406 5.966445 4.816889 12.887232 11.378834 3.752648 5.063029 2.643243 3.406317 4.074868 4.393943 11.855729 12.836025 12.465182 10.931913 8.871584 10.474449 0.000000 7.660631 4.404859 5.844289 3.883999 2.812884 12.143611 2.099876 3.450627 10.804839 13.228424 12.689559 8.087021 8.465956 9.822503 10.509052 1.105663 9.252336 2.175454 6.759927 5.717115 13.876055 12.816327 4.348758 6.236275 3.345593 2.771662 4.383094 4.144307 12.950729 14.043952 13.727144 12.200295 10.186390 11.384587 1.800785 0.000000 6.269824 2.517744 4.787761 4.541316 2.795151 10.538763 2.710447 2.096362 9.172685 11.573000 11.181795 6.371179 6.901569 8.290513 8.774383 2.176703 7.480245 1.103446 4.995052 4.073870 12.012066 11.577354 2.610454 4.867272 3.863692 2.927548 4.616788 4.193548 11.353336 12.484759 12.145568 10.649347 8.777176 9.614639 3.097609 2.535022 0.000000 6.189103 3.834449 4.224027 4.731829 4.159360 10.846838 3.431784 2.099770 9.543875 12.033029 11.266116 6.955606 7.132385 8.455364 9.410730 2.169266 8.239706 1.105612 5.728485 4.502981 12.548017 11.553400 3.319767 4.763167 4.467684 4.178154 5.621288 5.488489 11.933864 12.868081 12.248286 10.626589 8.728024 10.358561 2.569271 2.432250 1.792772 0.000000 4.622042 5.002149 6.232038 7.353927 8.399268 4.624162 7.670721 6.442584 3.464280 4.948598 5.950993 2.177887 3.428848 3.930812 2.157469 8.284647 1.095996 7.594084 2.779954 4.166036 5.281623 6.687951 5.130717 4.974836 7.198643 7.736199 6.948324 7.272234 4.426734 5.970614 6.662940 6.046556 5.020664 2.460670 8.561722 9.258504 7.437398 8.414374 0.000000 3.910249 2.388265 4.559253 5.296852 5.926142 6.379848 5.197228 3.974541 5.006010 7.121127 7.406732 2.203497 3.461081 4.677935 4.205181 5.727908 2.820745 5.009651 1.096792 2.125034 7.558519 7.970438 2.606719 3.450055 4.972282 5.304416 4.944018 5.136103 6.738841 8.094876 8.297292 7.197500 5.584997 4.901667 6.111045 6.669267 4.828219 5.879994 2.623014 0.000000 7.952255 10.648461 10.204438 12.538461 14.220710 3.476271 13.295157 11.541602 4.318701 2.191337 4.309969 6.670903 6.667894 5.672248 4.273880 13.714641 5.549944 12.888359 7.995597 9.102783 1.105492 5.370029 10.443109 9.126939 12.701400 13.543227 12.586012 13.082850 2.526424 2.513759 3.885052 5.001267 6.138611 3.515486 13.784692 14.747106 12.881488 13.498038 5.879513 8.307326 0.000000 6.564226 9.091171 8.746050 11.297705 12.707241 2.827191 11.865970 9.975188 3.199909 2.201948 3.899162 5.208425 5.282390 4.464773 3.012553 12.214208 4.156914 11.298291 6.482239 7.571766 1.103710 5.210781 8.881285 7.651127 11.394419 12.099817 11.346838 11.759751 2.566688 3.106745 3.797561 4.277626 5.075256 2.444185 12.340300 13.220573 11.253779 11.876973 4.532627 6.804436 1.791128 0.000000 7.121485 10.372289 9.343206 12.299145 14.055206 2.802220 13.040951 10.954186 3.772993 2.197290 3.206075 6.306609 5.996232 4.874782 4.206134 13.273096 5.481575 12.339091 7.664607 8.585147 1.104856 4.542372 9.990414 8.381977 12.537577 13.413767 12.628976 13.138445 3.112213 2.539167 2.631994 3.649318 5.124529 3.856387 13.289298 14.300938 12.406403 12.824974 6.063532 8.162215 1.788632 1.784575 0.000000 5.941888 10.562876 7.842425 10.823787 14.021827 3.475493 12.285927 10.231548 4.305244 4.314448 2.190406 6.670600 5.536046 4.249179 5.676339 12.304033 6.683611 11.685122 7.931331 8.240778 5.374447 1.105303 9.719584 7.353998 11.548437 13.139537 12.055233 12.967274 5.005103 3.891895 2.518536 2.521128 3.515871 6.110413 11.893967 13.376840 12.196030 12.030456 7.699349 8.847045 6.120767 6.024946 5.116591 0.000000 4.633513 9.026037 6.594835 9.151685 12.417803 2.821272 10.657569 8.805349 3.183639 3.891491 2.201953 5.212895 4.151124 2.996073 4.461669 10.779266 5.297432 10.252898 6.427163 6.769959 5.205004 1.103465 8.228734 5.995028 9.857835 11.489367 10.310919 11.249673 4.268702 3.789204 3.107422 2.569176 2.454161 5.041203 10.388280 11.869542 10.754649 10.696266 6.306159 7.320336 6.016065 5.644858 5.274573 1.789768 0.000000 6.212383 10.357806 8.290764 10.628133 13.801831 2.808509 12.130951 10.383165 3.775476 3.211518 2.197737 6.321357 5.481103 4.198833 4.893452 12.361322 6.025064 11.833139 7.651448 8.209442 4.544801 1.104985 9.682583 7.589903 11.278543 12.865293 11.572194 12.496934 3.656887 2.633725 2.535960 3.112145 3.879047 5.106202 12.019570 13.460523 12.259586 12.329780 6.917201 8.425509 5.113733 5.282394 4.610381 1.788886 1.785441 0.000000 3.848616 3.231220 1.895145 3.945805 5.341187 8.595293 3.815245 1.031884 7.331390 9.838172 8.951778 4.943114 4.886603 6.166302 7.365197 3.094626 6.327271 2.182940 3.937722 2.554993 10.477739 9.160451 2.063262 2.431508 4.124062 4.840379 5.320060 5.658759 9.778020 10.609991 9.965357 8.347951 6.386066 8.380352 2.977429 4.004812 2.999814 2.417698 6.717115 4.451533 11.453539 9.915744 10.743660 9.639830 8.285939 9.935582 0.000000 7.304938 4.467983 6.909366 2.858989 4.591490 10.155908 3.370101 5.406173 8.920094 10.815961 11.061722 6.553809 7.355237 8.479111 8.260353 4.749412 7.110542 5.544561 5.585047 5.514145 11.697606 10.981632 4.917027 6.459878 2.278436 3.402866 1.090056 2.219031 10.150048 11.536134 12.084716 11.050872 9.140747 8.828511 4.918216 5.410451 5.622098 6.585309 6.830943 5.166455 12.297660 11.179497 12.454691 11.819334 10.044605 11.207020 6.009288 0.000000 8.535375 4.218637 7.940624 4.592982 2.866033 11.523679 3.372566 5.694187 10.198170 12.126758 12.549403 7.513100 8.556912 9.816949 9.327253 4.740698 8.005250 5.337744 6.285648 6.244509 12.723511 12.756517 5.194455 7.486148 3.406148 2.278663 2.218729 1.089915 11.481100 12.997520 13.514977 12.436376 10.591484 9.819180 5.444726 5.016432 4.906457 6.354743 7.478969 5.530155 13.301694 12.008412 13.475085 13.628546 11.904955 13.057557 6.603708 2.746130 0.000000 C20H21N3O5 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 0 0 0 0 0 362.23109999999974 AuxInfo=1/0/N:21,22,10,11,17,15,27,28,18,16,19,14,12,9,20,13,25,26,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:49OO1O1O1O1NNNC3CCC3C3C3C3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;;s1s12;s9s13;s9;s7;s12s15;s8s16;s12;s19;s10;s11;s2s8s20;s1s3s20;s4s7;s5s7;s25;s26s27;s10;s10;s11;s11;s14;s15;s16;s16;s18;s18;s17;s19;s21;s21;s21;s22;s22;s22;s8;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4288903 0.0665999 0.0635883 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= 22155 NPrTT= 114177 LenC2= 16607 LenP2D= 50576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.60D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1312.91284082771 -1312.95957067771 -0.046729850005 -1311.90496937243 1.054601305285 -1313.08946528153 -1.184495909102 -1313.32143277763 -0.231967496098 -1313.23763939307 0.083793384556 -1313.43469017606 -0.197050782986 -1313.48355943718 -0.048869261127 -1313.48706762185 -0.003508184668 -1313.48805976417 -0.000992142317 -1313.48810846305 -0.000048698887 -1313.48814450471 -0.000036041661 -1313.48814902314 -0.000004518430 -1313.48817469081 -0.000025667663 -1313.48816017844 0.000014512363 -1313.48817644881 -0.000016270363 -1313.48817676178 -0.000000312968 -1313.48817685335 -0.000000091573 -1313.48817692977 -0.000000076423 -1313.48817693211 -0.000000002338 -1313.48817693233 -0.000000000223 -1313.48817693244 -0.000000000106 -1313.48817693251 -0.000000000072 -1313.48817693 23 1.307316509284e+03 -8.043719418476e+03 2.933969330580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365718. IVT= 334740 IEndB= 334740 NGot= 2818572288 MDV= 1466055543 LenX= 1466055543 LenY= 1465951418 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= 52003 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369045645. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 1.69D+03 3.52D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 5.78D+02 4.15D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.96D+00 1.06D-01. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.23D-03 4.04D-03. 111 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 2.84D-07 5.44D-05. 19 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 3.19D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 5.63D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 721 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.521 35.059 247.812 -53.031 12.667 173.799 876.249 92.025 564.533 -174.227 70.245 357.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5149.200S Sat Sep 2 03:39:35 2017 -18.82504 -18.76389 -18.76344 -18.76004 -18.72077 -14.04971 -14.04435 -14.01235 -10.03576 -10.01897 -10.01798 -9.99595 -9.98981 -9.97889 -9.95927 -9.95708 -9.94123 -9.93608 -9.93579 -9.93528 -9.93302 -9.93190 -9.93116 -9.93095 -9.92364 -9.91900 -9.91085 -9.90784 -1.01810 -0.97912 -0.96121 -0.94864 -0.93271 -0.89569 -0.88007 -0.83336 -0.79867 -0.76096 -0.75635 -0.72522 -0.71458 -0.70004 -0.68381 -0.66762 -0.62263 -0.61467 -0.60773 -0.59829 -0.59181 -0.57358 -0.55965 -0.54733 -0.52464 -0.50837 -0.50615 -0.49355 -0.47584 -0.47231 -0.45177 -0.43803 -0.43545 -0.43178 -0.42233 -0.42078 -0.41814 -0.41282 -0.40997 -0.40544 -0.39576 -0.39308 -0.39131 -0.37747 -0.37513 -0.37410 -0.37087 -0.36171 -0.36042 -0.36015 -0.35584 -0.35291 -0.34964 -0.34436 -0.34214 -0.34100 -0.33554 -0.33100 -0.32439 -0.32240 -0.30715 -0.30272 -0.29704 -0.26351 -0.24658 -0.23971 -0.23683 -0.23540 -0.22535 -0.21560 -0.20487 -0.19744 -0.18814 -0.12509 -0.10323 -0.05549 -0.04061 -0.01287 0.00899 0.02051 0.04862 0.05616 0.06433 0.06832 0.07424 0.08076 0.08731 0.08740 0.09861 0.10253 0.10662 0.10858 0.11086 0.11632 0.11734 0.12032 0.12387 0.12558 0.13495 0.13778 0.14228 0.14429 0.14630 0.14921 0.15103 0.16102 0.16261 0.16491 0.17026 0.17487 0.17908 0.18177 0.18663 0.19454 0.19955 0.20596 0.20951 0.21324 0.22133 0.22685 0.22995 0.23520 0.23846 0.24531 0.24936 0.25241 0.25778 0.25850 0.26220 0.26681 0.27452 0.28272 0.28898 0.29385 0.29482 0.30018 0.30420 0.31019 0.31210 0.31702 0.32164 0.32360 0.32743 0.33901 0.34328 0.34715 0.34908 0.35383 0.35714 0.35847 0.36359 0.37000 0.37227 0.37640 0.38089 0.38585 0.38738 0.39450 0.40127 0.40211 0.40995 0.41487 0.42398 0.42837 0.43399 0.43992 0.44403 0.44684 0.45575 0.46021 0.46659 0.47106 0.47570 0.48669 0.49337 0.49570 0.51237 0.51640 0.52690 0.52904 0.53670 0.54108 0.54875 0.56965 0.57315 0.58049 0.60168 0.61768 0.62925 0.64293 0.64447 0.67001 0.67495 0.68904 0.69839 0.70041 0.71009 0.71582 0.72562 0.74554 0.74985 0.75783 0.77287 0.78119 0.78976 0.80449 0.81145 0.81927 0.82252 0.84812 0.85432 0.86326 0.86660 0.87005 0.88469 0.89112 0.89933 0.90726 0.92893 0.93446 0.93974 0.95710 0.97164 0.98541 0.98974 0.99163 1.00056 1.01146 1.02621 1.03046 1.04685 1.05694 1.06262 1.06354 1.07246 1.08957 1.09662 1.10278 1.10995 1.11505 1.11845 1.12021 1.13830 1.14087 1.15486 1.16424 1.17913 1.18266 1.20602 1.23117 1.24218 1.28795 1.31775 1.33287 1.37098 1.40080 1.43580 1.45533 1.46045 1.53265 1.54344 1.67854 1.69730 1.70468 1.75028 1.79779 22.25691 22.30599 22.43667 22.44504 22.49247 22.49655 22.50888 22.52058 22.53022 22.54754 22.57315 22.59162 22.59743 22.61813 22.62256 22.66675 22.67497 22.74166 22.75158 22.78448 31.50021 31.53685 31.54068 41.52050 41.53842 41.54586 41.55517 41.60393 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 45 46 47 48 49 O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.254900 -0.307689 -0.255701 -0.199330 -0.202017 -0.154329 -0.201692 -0.390952 0.491854 -0.395547 -0.398333 0.415395 0.180045 -0.523165 -0.395561 -0.340524 -0.426523 -0.392513 -0.354532 0.022888 -0.657961 -0.657822 0.186026 0.105778 0.186940 0.207156 -0.251457 -0.243296 0.228871 0.229700 0.227941 0.235447 0.270039 0.235217 0.241459 0.234812 0.276970 0.222347 0.243965 0.297933 0.221778 0.239258 0.221145 0.223647 0.246279 0.217213 0.357869 0.267915 0.267959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.254900 -0.307689 -0.255701 -0.199330 -0.202017 -0.154329 -0.201692 -0.033083 0.491854 0.063024 0.065055 0.415395 0.180045 -0.253127 -0.160344 0.135747 -0.182559 0.106803 -0.056599 0.022888 0.024220 0.029317 0.186026 0.105778 0.186940 0.207156 0.016458 0.024663 0.00000 -3.81298826e+00 -1.11587912e+00 4.75358459e-01 4.57521025e+02 3.50585585e+01 2.47812083e+02 -5.30307679e+01 1.26665069e+01 1.73799317e+02 -9.8588 -4.5907 -0.0008 -0.0004 0.0004 4.1319 11.2993 18.2840 21.2811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5991 18.1207 21.1721 32.4626 46.9725 60.8302 63.4503 76.9341 88.7689 99.4090 105.7893 123.5597 136.1546 158.3941 177.3523 202.1186 212.5972 223.8617 226.9415 244.4028 253.0471 291.3413 292.4042 308.0999 315.6900 328.4932 343.9235 367.7583 385.4326 396.2573 414.1698 434.8052 455.9085 464.8979 502.4426 521.6260 532.2699 552.2466 572.5080 586.9148 618.0496 626.1501 634.1979 665.1377 672.3673 689.4609 692.7232 734.5370 736.3554 737.8125 754.6292 756.8541 785.9671 788.0168 789.5209 803.1279 817.2723 824.5587 846.3771 857.9388 878.0782 900.1304 924.2391 936.1592 937.8564 945.1997 960.0985 976.4974 986.3388 1016.9941 1032.4093 1051.4940 1074.6731 1076.1874 1084.5028 1094.7002 1120.6317 1133.0573 1134.1598 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