Gaussian 09 GINC-KIMIK2032 CBGUSER 000126971 EM64L-G09RevD.01 7-Jul-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 344.24889999999976 0 1 AuxInfo=1/0/N:11,13,21,22,24,12,14,27,23,18,25,20,15,26,19,16,17,10,6,8,4,7,3,9,5,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,22.2,23.2,24.2,25.2/rA:47NNN2N2N2N2N2N2N2NCCCCCC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s2s13;s3;s1s4s15;s2s5;s1s3;s6s8s15;s7s17;;s21;s2s7;s6s21;s5s9s22;s9s10s20;s4s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s21;s21;s22;s22;s23;s24;s24;s27;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15268.inp" -scrdir="/scratch/" chk=000126971.chk nprocshared=4 mem=7GB #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 000126971 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 14 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 15 15 17 18 20 21 21 21 21 22 22 22 23 24 24 27 12 16 18 14 17 23 15 18 16 27 17 25 19 24 20 23 19 27 25 26 26 46 47 12 13 28 29 30 31 14 32 33 34 35 16 19 36 20 37 26 22 24 38 39 25 40 41 42 43 44 45 1.4511 1.3695 1.3648 1.4491 1.369 1.3699 1.4941 1.3066 1.2886 1.3821 1.3427 1.355 1.2826 1.4512 1.3716 1.3164 1.3849 1.3046 1.3596 1.3536 1.4055 1.0109 1.011 1.5352 1.5342 1.0962 1.0969 1.0964 1.0965 1.5297 1.0947 1.0967 1.0964 1.0961 1.521 1.5003 1.0969 1.386 1.0998 1.3889 1.5362 1.5332 1.0972 1.0972 1.5077 1.0963 1.0969 1.0815 1.0957 1.0927 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 12 12 16 14 14 17 15 16 17 19 20 19 25 26 26 46 12 12 12 13 13 28 1 1 1 11 11 30 11 11 11 14 14 32 2 2 2 13 13 34 3 3 3 16 16 19 1 1 4 2 2 5 1 1 3 6 6 8 7 7 17 22 22 22 24 24 38 21 21 21 25 25 40 2 2 7 6 6 6 21 21 43 5 5 9 9 9 10 4 4 8 1 1 1 2 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 24 24 24 25 25 25 26 26 26 27 27 27 16 18 18 17 23 23 18 27 25 24 23 27 26 46 47 47 13 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 16 19 36 19 36 36 4 15 15 5 20 20 3 37 37 8 15 15 17 26 26 24 38 39 38 39 39 25 40 41 40 41 41 7 42 42 21 43 44 43 44 44 9 22 22 10 20 20 8 45 45 124.9625 124.7799 108.4313 127.1789 125.5078 107.2893 104.0211 115.1056 111.6425 122.4812 104.8708 117.1522 118.4137 119.2159 120.3647 120.4195 113.2445 109.2425 108.4719 109.8511 109.0794 106.7354 111.4411 109.0703 110.5124 109.0329 110.0509 106.5967 113.2766 110.1513 108.9615 108.8756 108.4958 106.8681 114.1412 106.5715 108.1389 109.9362 110.4444 107.3221 104.8324 118.2782 108.9944 105.8641 109.3161 109.1898 134.0961 105.119 120.5983 128.406 104.8267 126.7658 116.7308 117.7034 125.4578 117.3189 131.275 111.4055 110.9766 132.0797 116.9436 113.9614 108.4727 109.5203 109.2264 108.5813 106.8411 113.0603 110.3563 108.9265 109.764 108.0769 106.4089 112.0357 122.5201 125.4441 108.7734 109.899 112.0441 108.8246 108.3213 108.9141 127.1228 116.6164 116.2379 120.1533 119.1081 120.7381 126.0457 116.0116 117.9048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 16 16 16 18 18 18 12 12 18 18 12 12 16 16 17 17 17 23 23 23 14 14 23 23 14 14 17 17 18 18 18 15 15 27 27 16 16 25 25 17 17 24 24 19 19 19 23 23 20 20 27 27 19 19 26 26 25 25 46 46 47 47 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 3 3 19 19 36 36 3 3 16 16 36 36 2 2 5 5 7 7 17 17 24 24 24 38 38 38 39 39 39 22 22 22 38 38 38 39 39 39 21 21 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 12 12 12 12 12 12 16 16 16 16 18 18 18 18 14 14 14 14 14 14 17 17 17 17 23 23 23 23 15 15 15 18 18 16 16 27 27 17 17 25 25 19 19 24 24 24 20 20 23 23 19 19 27 27 25 25 26 26 26 26 26 26 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 26 26 26 26 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 11 30 31 11 30 31 4 15 4 15 3 37 3 37 13 34 35 13 34 35 5 20 5 20 7 42 7 42 16 19 36 1 37 1 15 8 45 2 20 9 22 8 15 21 43 44 17 26 2 42 6 15 4 45 5 22 10 20 9 20 9 20 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 2 34 35 2 34 35 2 34 35 1 4 1 4 1 4 6 8 6 8 6 8 7 26 7 26 9 10 9 10 25 40 41 25 40 41 25 40 41 6 43 44 6 43 44 6 43 44 5 9 5 9 5 9 -96.2732 143.298 26.4249 66.5352 -53.8936 -170.7666 -3.0068 171.8407 -168.1805 6.667 -166.5551 9.8748 -1.3478 175.0821 68.3983 -53.1497 -168.2608 -113.6161 124.8359 9.7248 -1.8587 178.5718 179.8586 0.2891 -178.6128 1.3975 -0.2936 179.7167 8.29 125.907 -108.6489 -4.7551 179.1259 167.8472 -6.372 -19.3465 162.9521 -179.2244 0.2561 -0.6216 177.5604 177.6921 -1.9951 -169.4669 71.489 -49.7423 0.0314 179.9871 0.1605 -179.8502 -144.4337 35.3139 3.3985 -178.939 0.4383 -177.7497 179.9027 0.1567 0.1026 179.8445 -179.8604 -0.1185 62.5595 -176.9897 -60.4029 -60.218 60.2328 176.8196 -176.2048 -55.754 60.8328 179.1312 -58.6601 58.27 -58.4291 63.7796 -179.2902 58.2384 -179.553 -62.6228 64.6634 -175.6647 -57.4209 -58.2532 61.4186 179.6625 -174.2126 -54.5408 63.703 -9.1881 166.5147 -134.973 40.7298 107.5298 -76.7674 9.1267 -170.5748 126.1961 -53.5055 -116.2221 64.0763 -0.2038 179.8331 -179.7827 0.2542 179.5842 -0.1603 -0.4622 179.7933 63.8077 -59.5558 -176.0273 -174.295 62.3415 -54.13 -58.0304 178.6061 62.1346 65.8742 -174.4111 -56.1402 -55.6064 64.1083 -177.6208 -171.7707 -52.056 66.2149 -107.114 71.27 16.5759 -165.0401 132.2365 -49.3795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 18128 LenP2D= 56712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.06D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00312 0.00359 0.00482 0.00701 0.01094 0.01191 0.01283 0.01410 0.01613 0.01620 0.01697 0.01756 0.01891 0.01996 0.02060 0.02085 0.02185 0.02256 0.02284 0.02364 0.02392 0.02489 0.02563 0.02845 0.03045 0.03300 0.03426 0.03813 0.04021 0.04128 0.04561 0.04612 0.04762 0.04781 0.04844 0.05140 0.05211 0.05281 0.05609 0.06269 0.06312 0.06747 0.07109 0.08073 0.08286 0.08392 0.08451 0.09503 0.09539 0.09598 0.09869 0.10545 0.11195 0.11454 0.12302 0.12756 0.13347 0.13828 0.14277 0.14988 0.15884 0.15989 0.15999 0.16007 0.16022 0.16962 0.20714 0.21232 0.21857 0.22116 0.22424 0.22914 0.23119 0.23570 0.23806 0.23999 0.24469 0.24886 0.24960 0.25025 0.25083 0.25352 0.25993 0.27703 0.28147 0.28821 0.29093 0.29385 0.29564 0.29972 0.31659 0.32105 0.33495 0.33708 0.33957 0.34007 0.34015 0.34036 0.34036 0.34059 0.34075 0.34082 0.34102 0.34104 0.34115 0.34135 0.34286 0.34554 0.34715 0.35817 0.37205 0.38210 0.38889 0.40920 0.42446 0.44462 0.44912 0.45799 0.45819 0.46139 0.46172 0.48204 0.48886 0.49515 0.50434 0.51142 0.51948 0.53748 0.55536 0.60344 0.61051 0.62981 0.67502 0.74788 RFO step: Lambda=-2.49327791D-07. 1 2 0.00143211 0.00000091 0.00000068 0.00000050 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 A89 A90 A91 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.78910 2.62427 2.68760 2.78882 2.64843 2.65587 2.82859 2.48859 2.49860 2.68949 2.57762 2.59509 2.44461 2.78689 2.66150 2.54520 2.71680 2.50430 2.60334 2.58814 2.58960 1.92318 1.92295 2.92409 2.91567 2.09415 2.09482 2.09048 2.08744 2.92227 2.08774 2.09186 2.08759 2.08986 2.88145 2.96893 2.10428 2.68417 2.06118 2.69637 2.92481 2.92281 2.08964 2.08896 2.86418 2.08392 2.09450 2.05710 2.09743 2.09154 2.06926 2.18902 2.21841 1.87073 2.19179 2.23771 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2.31673 2.02431 1.97845 1.89436 1.90654 1.89345 1.89709 1.89223 1.99678 1.92427 1.88943 1.89235 1.87949 1.87757 1.98024 2.12399 2.17890 1.91007 1.86739 1.98348 1.88182 1.94043 1.87625 2.20077 2.04618 2.03580 2.07802 2.07639 2.12876 2.22902 2.00113 2.04940 -1.93476 2.20837 0.17954 1.08580 -1.05426 -3.08308 0.04812 3.08402 -2.99253 0.04336 -3.04269 0.09974 -0.00428 3.13815 1.15234 -0.95569 -2.99150 -1.96677 2.20838 0.17258 0.02361 -3.12447 -3.13638 -0.00128 3.12316 -0.02972 0.00061 3.13091 0.06078 2.21855 -1.98185 -0.03753 3.10319 2.86700 -0.14892 -0.28649 2.94990 3.12108 -0.01271 0.01446 -3.09394 3.08721 -0.17111 -2.46625 1.78251 -0.28561 -0.00120 3.13079 0.00036 -3.12953 -2.78022 0.45786 0.10137 -3.13729 -0.00630 3.10227 3.14037 -0.00497 0.00331 -3.13441 3.12786 -0.00987 1.10543 -3.05183 -0.96158 -1.03435 1.09158 -3.10136 -3.04609 -0.92016 1.17009 -2.95639 -0.84256 1.20924 -0.82243 1.29140 -2.93999 1.22027 -2.94909 -0.89729 1.10449 -3.08240 -0.99794 -1.03769 1.05860 -3.14012 -3.04458 -0.94829 1.13617 -0.06431 2.97342 -2.39213 0.64560 1.95377 -1.29169 0.36166 -2.89009 2.50662 -0.74512 -1.75918 1.27226 0.00158 -3.13217 3.13681 0.00306 -3.12528 0.01245 0.00636 -3.13909 1.17930 -0.95880 -3.00834 -2.99894 1.14615 -0.90339 -0.93892 -3.07702 1.15663 1.09765 3.12294 -1.10774 -1.00781 1.01748 3.06999 -3.06202 -1.03674 1.01578 -2.27273 0.89887 -0.11738 3.05422 1.90937 -1.20222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000020 0.006115 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.151562e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 15 15 17 18 20 21 21 21 21 22 22 22 23 24 24 27 12 16 18 14 17 23 15 18 16 27 17 25 19 24 20 23 19 27 25 26 26 46 47 12 13 28 29 30 31 14 32 33 34 35 16 19 36 20 37 26 22 24 38 39 25 40 41 42 43 44 45 1.4759 1.3887 1.4222 1.4758 1.4015 1.4054 1.4968 1.3169 1.3222 1.4232 1.364 1.3733 1.2936 1.4748 1.4084 1.3469 1.4377 1.3252 1.3776 1.3696 1.3704 1.0177 1.0176 1.5474 1.5429 1.1082 1.1085 1.1062 1.1046 1.5464 1.1048 1.107 1.1047 1.1059 1.5248 1.5711 1.1135 1.4204 1.0907 1.4269 1.5477 1.5467 1.1058 1.1054 1.5157 1.1028 1.1084 1.0886 1.1099 1.1068 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A89 A90 A91 12 12 16 14 14 17 15 16 17 19 20 19 25 26 26 46 12 12 12 13 13 28 1 1 1 11 11 30 11 11 11 14 14 32 2 2 2 13 13 34 3 3 3 16 16 19 1 1 4 2 2 5 1 1 3 6 6 8 7 7 17 22 22 22 24 24 38 21 21 21 25 25 40 2 2 7 6 6 6 21 21 43 5 5 9 9 9 10 4 4 8 1 1 1 2 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 24 24 24 25 25 25 26 26 26 27 27 27 16 18 18 17 23 23 18 27 25 24 23 27 26 46 47 47 13 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 16 19 36 19 36 36 4 15 15 5 20 20 3 37 37 8 15 15 17 26 26 24 38 39 38 39 39 25 40 41 40 41 41 7 42 42 21 43 44 43 44 44 9 22 22 10 20 20 8 45 45 125.4217 127.1053 107.1851 125.5802 128.2112 106.1989 105.2032 111.6588 112.6262 124.8833 103.778 119.7953 119.6748 118.9799 119.8919 121.1211 113.0593 109.2246 107.7347 109.8233 110.2937 106.4724 112.5146 108.8828 106.0267 110.3107 110.7005 108.2298 113.2018 110.6762 110.0033 107.7683 108.318 106.6211 112.166 108.2356 107.5247 109.3975 111.2116 108.1753 105.5977 123.53 107.5695 107.2293 109.6432 102.8609 127.3996 106.2137 126.0849 128.0608 105.2896 126.6484 115.6595 120.4193 123.9212 118.5762 129.638 111.5038 111.2759 132.7418 115.9802 113.3663 108.5385 109.2478 108.4738 108.6902 108.4138 114.4171 110.2528 108.2492 108.42 107.6815 107.5828 113.4575 121.6948 124.844 109.4332 107.0051 113.6518 107.8109 111.1781 107.4975 126.0949 117.242 116.6363 119.0631 118.9699 121.9667 127.7117 114.6685 117.4163 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 16 16 16 18 18 18 12 12 18 18 12 12 16 16 17 17 17 23 23 23 14 14 23 23 14 14 17 17 18 18 18 15 15 27 27 16 16 25 25 17 17 24 24 19 19 19 23 23 20 20 27 27 19 19 26 26 25 25 46 46 47 47 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 3 3 19 19 36 36 3 3 16 16 36 36 2 2 5 5 7 7 17 17 24 24 24 38 38 38 39 39 39 22 22 22 38 38 38 39 39 39 21 21 40 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 12 12 12 12 12 12 16 16 16 16 18 18 18 18 14 14 14 14 14 14 17 17 17 17 23 23 23 23 15 15 15 18 18 16 16 27 27 17 17 25 25 19 19 24 24 24 20 20 23 23 19 19 27 27 25 25 26 26 26 26 26 26 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 26 26 26 26 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 11 30 31 11 30 31 4 15 4 15 3 37 3 37 13 34 35 13 34 35 5 20 5 20 7 42 7 42 16 19 36 1 37 1 15 8 45 2 20 9 22 8 15 21 43 44 17 26 2 42 6 15 4 45 5 22 10 20 9 20 9 20 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 2 34 35 2 34 35 2 34 35 1 4 1 4 1 4 6 8 6 8 6 8 7 26 7 26 9 10 9 10 25 40 41 25 40 41 25 40 41 6 43 44 6 43 44 6 43 44 5 9 5 9 5 -110.7302 126.6608 10.4137 62.3036 -60.3053 -176.5524 2.7263 176.6764 -171.4628 2.4873 -174.3071 5.7573 -0.2452 179.8193 66.0122 -54.7726 -171.4164 -112.6995 126.5157 9.8719 1.3435 -179.027 -179.7106 -0.0811 178.9599 -1.706 0.051 179.3851 3.4869 127.1214 -113.5448 -2.1533 177.7797 164.2486 -8.5574 -16.3768 168.9888 178.8335 -0.721 0.8116 -177.2332 176.8117 -9.8556 -141.2787 102.1647 -16.3371 -0.0574 179.3896 0.0034 -179.3062 -159.3145 26.2001 5.8009 -179.6924 -0.3432 177.7121 179.9173 -0.2921 0.1866 -179.5974 179.2282 -0.5559 63.2915 -174.9067 -55.1412 -59.3095 62.4923 -177.7422 -174.5746 -52.7728 66.9927 -169.4392 -48.3318 69.2327 -47.1722 73.9351 -168.5004 69.8711 -169.0216 -51.4571 63.2894 -176.5993 -57.1676 -59.4457 60.6655 -179.9028 -174.4379 -54.3267 65.105 -3.6888 170.3644 -137.0825 36.9707 111.9319 -74.0149 20.7445 -165.5471 143.6463 -42.6453 -100.7709 72.9375 0.0885 -179.4598 179.7249 0.1767 -179.0639 0.7203 0.3629 -179.8529 67.5694 -54.937 -172.3698 -171.8365 65.6571 -51.7758 -53.8033 -176.3097 66.2574 62.8689 178.9144 -63.4952 -57.7618 58.2837 175.8741 -175.4459 -59.4004 58.1899 -130.1851 51.5823 -6.6883 175.0791 109.4381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.24889999999976 AuxInfo=1/0/N:11,13,21,22,24,12,14,27,23,18,25,20,15,26,19,16,17,10,6,8,4,7,3,9,5,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,22.2,23.2,24.2,25.2/rA:47NNN2N2N2N2N2N2N2NCCCCCC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s2s13;s3;s1s4s15;s2s5;s1s3;s6s8s15;s7s17;;s21;s2s7;s6s21;s5s9s22;s9s10s20;s4s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s21;s21;s22;s22;s23;s24;s24;s27;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815239 0.000000 2.274742 5.472883 0.000000 2.447864 5.728175 3.603129 0.000000 4.886884 2.441518 4.667144 5.291588 0.000000 4.318378 5.736573 3.079665 3.895367 3.819025 0.000000 6.234817 2.227730 6.424505 7.613095 3.569134 6.972274 0.000000 4.023135 6.505478 3.755578 2.394595 5.120173 2.278872 8.208265 0.000000 6.507628 4.020681 5.581434 7.307270 2.430742 4.823118 3.693715 6.758730 0.000000 7.698588 4.609199 6.941863 9.003239 4.229140 6.973199 3.032446 8.847419 2.391433 0.000000 2.468014 3.096066 4.207169 3.891600 4.349932 5.666742 4.646511 5.618426 6.171878 6.921101 0.000000 1.451064 4.513277 3.635647 3.109392 5.276394 5.532233 6.001688 5.112249 7.055727 7.978080 1.535209 0.000000 3.031745 2.500684 4.488633 3.521663 3.422868 5.030339 4.561683 4.937550 5.615702 6.729554 1.534200 2.563145 0.000000 4.444718 1.449148 5.594834 4.941205 3.080783 5.789016 3.616412 6.035105 5.161619 6.030655 2.559048 3.932066 1.529736 0.000000 2.296815 5.866155 1.494117 2.443188 4.889182 2.536690 7.219092 2.384388 6.217275 7.894997 4.453461 3.711473 4.408499 5.668185 0.000000 1.369476 5.325788 2.389395 1.288621 4.896802 3.516381 6.961585 2.724462 6.661543 8.211341 3.387526 2.501708 3.373302 4.813689 1.520966 0.000000 5.008676 1.368989 5.082816 5.851204 1.342749 4.939856 2.272314 6.127138 2.675893 3.667793 3.900297 5.095429 3.230996 2.524259 5.543289 5.354382 0.000000 1.364848 4.909114 1.306646 3.486611 4.721063 4.045722 5.908272 4.400615 5.866827 6.940892 3.132325 2.495562 3.764681 4.938741 2.210363 2.218149 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7.068431 4.306017 7.749450 6.562296 2.685021 7.652077 5.469893 5.662855 6.945691 3.011337 2.737535 4.971970 4.624779 3.091007 2.553339 1.790408 0.000000 3.025303 6.886192 2.118188 2.965711 5.707965 3.093057 7.894645 2.760257 6.487979 8.004215 5.488473 4.416977 5.647943 6.885986 1.113537 2.169450 6.354902 2.926572 2.118279 7.041884 5.165226 5.665200 7.765668 3.681850 5.800261 7.078399 3.012779 5.617171 6.452665 4.833971 4.606436 4.825925 6.030490 7.253204 7.752195 0.000000 2.187069 4.417580 2.127697 4.530700 4.526858 5.169643 4.763170 5.584310 5.140490 5.644831 3.215800 2.876568 4.082935 4.890274 3.300309 3.290560 4.246373 1.090729 4.580974 4.455917 5.869226 5.827052 4.703274 4.868237 4.938266 4.918138 5.502222 2.620287 4.076765 2.912668 3.897259 3.796636 4.966180 5.724497 5.476168 3.920597 0.000000 6.781794 6.984853 5.233503 6.670698 4.532281 2.679417 7.528794 4.822305 3.984723 6.127498 8.008040 8.002611 7.258516 7.491486 5.094093 6.170282 5.706305 6.232916 3.954304 6.129600 1.105790 2.169466 7.908979 2.167692 3.499756 5.333633 6.027715 7.822270 9.084657 8.815670 8.361424 6.203837 7.833554 7.250710 8.587051 5.622020 6.847329 0.000000 6.549997 6.298864 4.798615 7.079134 4.066102 3.413752 6.337546 5.708696 2.666680 4.509691 7.594425 7.731368 7.051465 7.122296 5.182718 6.291406 4.926766 5.701925 4.517231 4.967448 1.105429 2.178418 6.960818 2.170248 2.781656 3.930188 6.771795 7.170155 8.659115 8.422688 8.309390 6.097171 7.834180 7.064581 8.161462 5.800702 6.057348 1.793595 0.000000 5.414518 4.929931 4.694267 5.227378 2.502313 2.670435 6.055324 3.996300 3.367099 5.711676 6.071228 6.331220 5.041094 5.174821 4.429265 4.917359 3.856024 5.243396 3.368491 4.746088 2.189350 1.102763 6.081934 2.804447 2.137657 4.509753 4.828784 6.051324 7.069681 7.295555 6.594528 4.038226 5.526544 4.798965 6.270032 5.321036 5.876269 2.545299 3.094584 0.000000 6.837179 5.472133 5.836289 6.958051 3.101434 3.964901 6.053411 5.687460 2.791293 5.021723 7.274854 7.729121 6.278132 6.044976 5.882779 6.518071 4.213656 6.417702 4.915892 4.684668 2.167572 1.108362 6.380932 3.518222 2.132169 4.055792 6.593961 7.052881 8.240660 8.631150 8.126438 5.391584 6.881622 5.624733 7.078054 6.741120 6.849104 2.426488 2.533124 1.784097 0.000000 5.866539 2.183533 6.712935 7.531048 4.575563 8.289294 2.162030 8.727749 5.594487 5.271957 3.844124 5.305254 3.940008 2.899786 7.469519 6.911777 3.281942 5.781513 8.019078 3.228420 7.971340 6.956392 1.088571 7.949760 5.530618 4.619115 8.507702 3.214161 3.824244 5.618121 6.033469 4.554169 4.736739 3.687919 2.552731 8.470328 5.244620 8.967566 8.042397 7.066492 7.424453 0.000000 5.579762 7.094922 3.541395 5.834576 5.010434 2.089075 7.481240 4.270036 4.454313 6.185290 7.358182 6.991287 7.060050 7.643674 3.608749 5.031038 5.928332 4.783276 3.029005 6.224031 2.162017 3.519620 7.882643 1.109913 4.176830 5.511619 5.399714 7.097754 8.465216 7.585533 7.455497 6.024772 7.724884 7.737775 8.696455 3.839820 5.407293 2.460409 2.471047 3.808288 4.314639 8.883318 0.000000 4.212469 5.392584 2.297890 4.977326 3.541474 2.170150 5.798041 4.092203 3.268243 4.957651 5.714796 5.525440 5.485482 6.012727 2.803177 3.990575 4.285568 3.320247 2.675325 4.604257 2.203201 2.886273 6.139903 1.106793 2.928161 4.114888 4.934621 5.368211 6.816127 6.134173 6.122990 4.520184 6.269509 6.232255 7.030750 3.464560 3.850407 3.098416 2.513137 3.196553 3.904315 7.120461 1.787624 0.000000 4.519901 7.453833 5.256615 2.127313 6.373443 4.401292 9.311654 2.071617 8.140623 10.109877 5.974912 5.135255 5.435057 6.727004 3.825748 3.241814 7.267077 5.471618 3.376044 8.485567 6.666543 6.492878 8.715878 5.775471 6.928920 8.858643 1.095008 6.704991 6.679876 5.951246 4.508953 4.751383 5.086369 6.653700 7.506141 3.956804 6.517113 6.781202 7.685007 5.556626 7.326011 9.276054 6.324069 5.978374 0.000000 7.665640 5.588383 6.359337 9.188728 4.790935 6.850991 4.125230 8.795027 2.547293 1.017701 7.698799 8.369827 7.517745 6.983473 7.449835 8.155820 4.479482 6.582506 7.498048 3.357308 4.975087 4.871395 5.352578 5.571342 3.919504 2.065181 9.469558 6.827030 8.499279 8.787667 9.273340 7.045256 8.559161 7.224154 7.661248 8.236860 6.222847 5.865200 4.160330 5.867258 4.973131 6.284504 5.979863 5.009579 10.483361 0.000000 7.420105 4.790450 6.560742 9.208485 4.844082 7.642284 2.821326 9.280688 3.284700 1.017580 6.967776 7.836355 6.958224 6.263714 7.748298 8.170994 4.049578 6.426167 8.041052 2.653304 6.127450 5.741395 4.160056 6.516982 4.444540 2.074423 9.732350 5.999088 7.597499 8.147987 8.798904 6.738739 8.028111 6.670128 6.730341 8.605320 5.847715 7.122060 5.508748 6.572083 5.955245 4.931072 7.069530 5.755720 10.740832 1.772477 0.000000 0.2647240 0.1819919 0.1304811 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= 302 302 302 302 302 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 18122 LenP2D= 56555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.05D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 302 302 302 302 302 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1205.27028505444 -1205.34681156931 -0.076526514876 -1205.22070694518 0.126104624138 -1204.93863580838 0.282071136800 -1204.93871226784 -0.000076459467 -1204.92294032995 0.015771937898 -1205.11338718651 -0.190446856569 -1201.78011511940 3.333272067115 -1205.45095967043 -3.670844551028 -1205.61205815259 -0.161098482169 -1205.67463284144 -0.062574688841 -1205.68834019509 -0.013707353653 -1205.68997077364 -0.001630578548 -1205.69023838848 -0.000267614844 -1205.69025625141 -0.000017862926 -1205.69026421526 -0.000007963852 -1205.69026492008 -0.000000704821 -1205.69026503829 -0.000000118209 -1205.69026505622 -0.000000017934 -1205.69026506136 -0.000000005135 -1205.69026506174 -0.000000000380 -1205.69026506169 0.000000000044 -1205.69026506180 -0.000000000105 -1205.69026506 23 1.202023435546e+03 -7.933177038811e+03 2.962847095184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.21281009e-01 -2.72173656e+00 -1.10277385e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7 7 7 7 7 7 7 7 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 -0.017125535 -0.030952570 0.030575405 -0.019387912 -0.017802148 0.012692020 -0.006355056 0.006653559 -0.014261875 -0.004098473 -0.046448163 0.017021883 -0.012202242 0.000268376 0.007900234 0.001600437 0.011216585 0.002204008 0.035099726 -0.008394062 -0.023931782 -0.016615605 0.008937069 0.026631098 0.008029133 0.009170659 -0.006469612 -0.024155644 0.000782451 0.016725079 0.001979944 -0.000413304 0.004487532 0.006056988 -0.013868647 -0.000975262 -0.001596121 -0.000338828 -0.003297619 -0.005503326 0.001491454 0.010629529 0.017722897 -0.005245529 -0.018429700 -0.007841202 0.026366203 -0.014071559 -0.013604931 0.002875303 0.008662570 0.027775882 0.007861934 -0.032893827 0.008279713 0.013828285 -0.006016269 0.010547752 -0.001576217 -0.007028041 0.000328065 0.004772432 -0.003967358 0.003460484 0.000945444 0.005644227 0.003602566 -0.021834715 -0.002304936 0.016518455 0.007298779 0.007396192 -0.014705017 0.018158237 0.007706576 0.038829780 0.019113510 -0.028615465 -0.024570928 0.004594080 0.021102435 0.005459502 0.002075287 -0.005075152 0.000874949 -0.007798184 -0.000614451 -0.001330354 -0.002560730 -0.006458334 -0.005327546 0.003790409 0.003778604 -0.000531745 0.006341454 0.001457046 -0.003841503 -0.001275076 0.005249302 -0.003663164 0.001396967 0.006554678 0.002107056 -0.006076051 0.000105476 -0.007712400 0.005129377 -0.002932693 -0.003556260 0.006252765 -0.000139182 -0.003618424 0.004427505 0.002295391 0.005850850 0.000645849 -0.004224504 -0.004944619 -0.004006450 0.000617607 0.004635122 0.005152487 -0.000022573 0.000283895 -0.004627294 0.000438115 -0.003348284 0.000596460 -0.007615069 0.001270999 -0.005569580 -0.006726581 0.003622424 -0.001033591 -0.002963496 0.000459462 0.005986134 -0.000670150 0.001240210 -0.006307915 -0.000169518 0.046448163 0.012250525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.72140238376 -1205.72142410316 -0.000021719400 -1205.72142344506 0.000000658101 -1205.72142429713 -0.000000852074 -1205.72142439361 -0.000000096476 -1205.72142441033 -0.000000016724 -1205.72142441220 -0.000000001869 -1205.72142441224 -0.000000000040 -1205.72142441223 0.000000000015 -1205.72142441 9 1.200217571879e+03 -7.883814206507e+03 2.939473617894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15921 0.83100 0.82978 0.70133 1.04393 0.98859 1.05208 0.24012 0.08170 0.22929 1.15922 0.83095 0.82862 0.72004 1.04195 0.97856 1.06050 0.22614 0.08263 0.25599 1.15993 0.83015 0.89346 0.80971 0.89924 1.00946 0.95873 0.15132 0.10418 0.24310 1.15972 0.83035 0.87965 0.75194 0.94148 1.06306 0.93374 0.17105 0.20251 0.13298 1.15973 0.83029 0.88278 0.74587 1.02413 0.91087 1.00270 0.29222 -0.11294 0.29948 1.15975 0.83032 0.88592 0.73888 0.90415 1.01150 0.99583 0.05097 0.15927 0.21911 1.15983 0.83027 0.88782 0.77302 1.01949 0.89996 0.98074 0.28553 -0.02443 0.26830 1.15982 0.83026 0.89171 0.75139 0.88971 1.05034 0.96777 0.11137 0.11452 0.23142 1.15967 0.83040 0.87739 0.73454 0.91550 1.10592 0.93183 0.08505 0.27595 0.15494 1.15905 0.83133 0.81954 0.74709 1.06281 1.00336 1.08981 0.33068 0.20097 0.37646 1.17429 0.81424 0.72402 0.62721 0.86884 0.90999 0.88389 0.08945 0.17272 0.10795 1.17430 0.81423 0.73143 0.67158 0.93521 0.75408 0.95039 0.11461 0.08120 0.18161 1.17426 0.81424 0.72309 0.63018 0.85761 0.93815 0.87601 0.06871 0.19690 0.09350 1.17431 0.81423 0.73321 0.66300 0.84029 0.92078 0.87584 0.07351 0.16190 0.14310 1.17429 0.81396 0.72678 0.67312 0.87050 0.89622 0.86532 0.21207 0.06008 0.14272 1.17442 0.81404 0.77643 0.28045 0.81212 0.86598 0.86450 0.07953 0.08867 0.04520 1.17427 0.81398 0.76750 0.26402 0.88999 0.83510 0.87258 0.15195 -0.09547 0.17259 1.17446 0.81421 0.78635 0.40812 0.85426 0.87815 0.82963 0.14349 0.11572 0.18001 1.17450 0.81409 0.77437 0.37439 0.83377 0.86003 0.82834 0.02003 0.16080 0.17152 1.17419 0.81401 0.75015 0.39244 0.87953 0.88042 0.88774 0.19755 -0.02143 0.20639 1.17431 0.81422 0.72678 0.62368 0.88976 0.88507 0.87909 0.11080 0.16402 0.11816 1.17424 0.81415 0.72468 0.66764 0.91588 0.87575 0.89430 0.16822 0.08572 0.15082 1.17440 0.81416 0.77666 0.43663 0.80519 0.95042 0.81346 0.16397 0.14869 0.17650 1.17430 0.81418 0.73241 0.66720 0.82447 0.95158 0.87058 0.10608 0.20266 0.12365 1.17451 0.81406 0.77978 0.37484 0.81851 0.89780 0.79469 0.15306 0.01026 0.17995 1.17441 0.81404 0.77842 0.23607 0.82094 0.91892 0.81086 0.03194 0.17966 0.07380 1.17452 0.81419 0.78724 0.48050 0.85535 0.83677 0.84834 0.19300 0.20544 0.16759 0.51386 0.26204 0.51177 0.27757 0.51304 0.25222 0.50688 0.23790 0.50982 0.21708 0.51135 0.26853 0.51049 0.23660 0.51360 0.28494 0.49699 0.20105 0.51208 0.21393 0.51294 0.27171 0.51063 0.26993 0.50932 0.23891 0.50919 0.27678 0.51265 0.22017 0.51055 0.26985 0.51018 0.23208 0.51502 0.24149 0.48726 0.18431 0.48744 0.17042 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 N N N N N N N N 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 -0.157036 -0.184599 -0.059286 -0.066464 -0.035122 0.044310 -0.080542 0.001681 -0.071182 -0.621120 -0.372590 -0.408642 -0.372661 -0.400155 -0.435054 0.198670 0.153485 -0.184392 -0.011837 -0.160982 -0.385885 -0.471390 -0.260089 -0.467096 0.002561 0.160937 -0.362947 0.224097 0.210662 0.234736 0.255219 0.273100 0.220126 0.252914 0.201462 0.301959 0.273989 0.215345 0.219449 0.251770 0.214028 0.267179 0.219605 0.257733 0.243488 0.328424 0.342141 0.00000 8.95578435e-01 -2.49317797e+00 -9.59175367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2763 -6.3370 -2.4380 7.1612 -161.7277 -145.4702 -154.4600 12.8079 3.2232 -8.5297 -7.8417 8.4158 -0.5740 12.8079 3.2232 -8.5297 53.0184 -72.9354 24.3412 39.0617 15.4510 -52.5529 22.7614 -10.8987 -2.7960 -13.9961 -6047.2643 -3936.9689 -1255.1952 360.8154 -105.4480 193.8332 -11.5876 11.7972 73.1913 -1833.2639 -1101.6955 -865.8605 -128.3256 119.9439 104.7346 0 -1205.7214244 7.686E-9 4.692E-5 -5.8301336,6.256908,-0.4267744,9.522353,2.396369,-6.3415982 C01 [X(C17H20N10)] 0.8955784 -2.493178 -0.9591754 @ 0.000084975 -0.000009332 -0.000129215 0.000003213 0.000006299 -0.000034700 -0.000017596 0.000057306 0.000031855 0.000006931 -0.000008712 0.000003959 0.000000889 -0.000003120 -0.000035833 -0.000090948 -0.000058366 0.000072845 -0.000047947 -0.000019870 0.000006599 -0.000132504 -0.000118446 0.000039419 -0.000013232 -0.000011075 -0.000011772 0.000016895 0.000003142 -0.000004943 -0.000001470 -0.000042234 -0.000018772 -0.000040497 0.000085256 0.000021355 0.000021460 0.000010499 0.000020878 0.000013323 -0.000001573 -0.000044413 -0.000038669 -0.000105800 0.000072140 -0.000017432 -0.000027481 -0.000005833 -0.000017214 -0.000027687 0.000036788 -0.000026537 0.000021899 0.000037586 0.000226881 0.000065258 -0.000147474 0.000025846 0.000060063 0.000000184 -0.000106906 -0.000014801 -0.000053030 0.000006668 -0.000019667 -0.000013459 -0.000003145 0.000053705 0.000058020 0.000133622 0.000008416 -0.000051744 0.000066330 0.000005060 0.000061619 -0.000036814 -0.000065965 0.000016265 0.000003132 0.000186118 -0.000077097 -0.000001972 -0.000004448 0.000000936 0.000011727 0.000010868 0.000000486 -0.000015481 -0.000007348 0.000003081 0.000009920 -0.000005997 -0.000004706 -0.000010771 -0.000002382 -0.000000776 -0.000007476 -0.000004421 0.000001061 -0.000009085 0.000006102 0.000004278 -0.000005036 0.000006493 0.000014120 -0.000017071 -0.000004937 0.000008604 0.000007343 -0.000013253 0.000021334 0.000022156 -0.000003624 0.000003269 0.000016937 -0.000002513 0.000005510 -0.000000225 0.000002279 0.000012514 -0.000009993 -0.000004661 0.000007089 0.000001701 -0.000001005 -0.000004905 -0.000017452 0.000033698 0.000000008 -0.000021323 -0.000002821 0.000033389 0.000019685 -0.000025727 0.000018355 0.000002681 -0.000002715 0.000010444 0.000004481 -0.000002481 0.000014683 344.24889999999976 AuxInfo=1/0/N:11,13,21,22,24,12,14,27,23,18,25,20,15,26,19,16,17,10,6,8,4,7,3,9,5,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,22.2,23.2,24.2,25.2/rA:47NNN2N2N2N2N2N2N2NCCCCCC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s2s13;s3;s1s4s15;s2s5;s1s3;s6s8s15;s7s17;;s21;s2s7;s6s21;s5s9s22;s9s10s20;s4s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s21;s21;s22;s22;s23;s24;s24;s27;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000126971 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H20N10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.24889999999976 0 1 AuxInfo=1/0/N:11,13,21,22,24,12,14,27,23,18,25,20,15,26,19,16,17,10,6,8,4,7,3,9,5,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,22.2,23.2,24.2,25.2/rA:47NNN2N2N2N2N2N2N2NCCCCCC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s2s13;s3;s1s4s15;s2s5;s1s3;s6s8s15;s7s17;;s21;s2s7;s6s21;s5s9s22;s9s10s20;s4s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s21;s21;s22;s22;s23;s24;s24;s27;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16111.inp" -scrdir="/scratch/" chk=000126971-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000126971 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 14 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000430 0.000092 0.060235 0.022171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2538.4015654328 310 728 310 96 96 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 47 47 47 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 0 344.24889999999976 AuxInfo=1/0/N:11,13,21,22,24,12,14,27,23,18,25,20,15,26,19,16,17,10,6,8,4,7,3,9,5,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,22.2,23.2,24.2,25.2/rA:47NNN2N2N2N2N2N2N2NCCCCCC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s2s13;s3;s1s4s15;s2s5;s1s3;s6s8s15;s7s17;;s21;s2s7;s6s21;s5s9s22;s9s10s20;s4s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s21;s21;s22;s22;s23;s24;s24;s27;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.607358 0.000000 2.319265 5.279274 0.000000 2.430464 5.904339 3.685153 0.000000 4.508833 2.486316 4.316944 5.250367 0.000000 4.555313 6.284470 3.257784 4.152159 4.183929 0.000000 5.869273 2.301364 5.924337 7.637625 3.651178 7.302246 0.000000 4.066733 6.758401 3.890166 2.467614 5.169079 2.349377 8.299511 0.000000 5.944986 4.093570 4.829850 7.036486 2.452096 4.702146 3.776607 6.505196 0.000000 7.081302 4.689009 6.037670 8.701988 4.235488 6.797292 3.110911 8.552523 2.361578 0.000000 2.514300 3.080006 4.371235 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4.312491 0.000000 3.551778 6.084617 2.703109 2.915176 4.361507 1.293633 7.322179 1.437668 5.338146 7.299175 5.470006 4.861603 5.050025 6.054004 1.571091 2.492480 5.358815 3.561345 0.000000 5.424036 2.243119 5.127194 6.975083 2.488177 6.072346 1.408403 7.277051 2.409303 2.446258 4.692008 5.709686 4.399175 3.680775 6.022444 6.119508 1.420401 4.795511 6.243706 0.000000 5.993974 6.051505 4.419118 6.216528 3.667219 2.466767 6.490371 4.707157 3.005955 5.153265 7.124940 7.188046 6.467489 6.668268 4.513242 5.562208 4.747445 5.341686 3.621771 5.101722 0.000000 5.778372 4.941104 4.738214 5.974040 2.467509 3.029766 5.642486 4.792786 2.463188 4.822246 6.405275 6.741029 5.512626 5.487285 4.788281 5.455664 3.675298 5.342737 3.904692 4.257596 1.547743 0.000000 5.389460 1.405426 5.957170 7.026847 3.579700 7.353645 1.346860 7.978311 4.510333 4.357116 3.706563 5.089601 3.614895 2.592116 6.735539 6.339283 2.244631 5.168745 7.187067 2.168218 6.908075 5.908288 0.000000 4.906024 6.077601 3.110520 5.173210 3.936513 1.474758 6.635758 3.753223 3.693099 5.635504 6.474114 6.244638 6.055409 6.584862 3.146184 4.396788 4.921263 4.213876 2.455720 5.354846 1.546683 2.585844 6.945755 0.000000 5.226171 3.635756 4.390677 5.963374 1.373264 3.823914 4.128727 5.388004 1.377626 3.621956 5.446114 6.013094 4.683847 4.452118 4.803159 5.274223 2.277645 4.689541 4.377797 2.743206 2.575299 1.515660 4.461235 3.193205 0.000000 6.042693 3.573939 5.180306 7.499119 2.865834 5.764731 2.597563 7.374637 1.369587 1.370355 5.812735 6.612430 5.496603 4.932866 6.134788 6.566875 2.414356 5.187428 6.200868 1.426860 4.318444 3.735574 3.581560 4.776164 2.375252 0.000000 3.607873 6.671565 4.173100 1.423214 5.524522 3.525432 8.403468 1.325219 7.184565 9.102772 5.268455 4.426454 4.801970 6.102248 2.753649 2.272181 6.398272 4.440823 2.390924 7.551305 5.798181 5.679720 7.893020 4.818714 6.030142 7.881120 0.000000 2.763170 2.668835 4.129451 4.710073 4.042808 6.293877 3.761983 6.284374 5.508594 5.976607 1.108179 2.179825 2.183641 2.735497 4.737924 3.975905 3.346510 2.952089 5.648150 3.912783 6.851791 6.193407 2.994806 6.248019 5.061967 5.031772 5.883085 0.000000 3.441434 3.596080 5.412608 4.793489 5.209587 7.347501 5.086359 6.803921 7.045963 7.616153 1.108529 2.160594 2.189932 2.918645 5.657109 4.489634 4.617105 4.206132 6.518557 5.386594 8.203283 7.419584 3.996398 7.581695 6.413935 6.618609 6.086991 1.775827 0.000000 2.111616 5.100150 4.123982 3.868579 5.919752 6.665566 6.222056 5.997530 7.397379 8.059349 2.192356 1.106235 3.529206 4.763372 4.364970 3.279345 5.610849 2.907302 5.645156 6.252267 7.964252 7.623790 5.526176 6.936384 6.824687 7.152016 5.260843 2.537946 2.452386 0.000000 2.073351 5.051012 4.380315 2.589280 5.560512 6.093630 6.723306 4.952423 7.461640 8.567445 2.196115 1.104626 2.805139 4.298096 4.054254 2.594360 5.555438 3.432436 4.977104 6.542628 7.648978 7.159189 5.863197 6.701209 6.592815 7.454544 3.994987 3.102577 2.551000 1.791227 0.000000 2.695098 2.732786 3.907165 3.234840 2.693058 4.617910 4.739307 4.332680 4.927384 6.355581 2.191991 2.754187 1.104783 2.157453 3.782024 2.966216 2.915424 3.326216 4.006460 4.195413 5.446045 4.558221 3.986015 5.008636 3.892666 5.065473 4.013324 2.624760 3.103232 3.803650 3.000380 0.000000 3.587133 3.440797 5.392311 3.720454 4.200607 6.165398 5.634169 5.358441 6.535048 7.780232 2.185041 2.906505 1.106963 2.166268 5.117400 3.911608 4.181284 4.596689 5.401855 5.435737 7.146741 6.157883 4.546799 6.723057 5.509389 6.522915 4.659186 3.093867 2.476501 3.866611 2.700139 1.773569 0.000000 5.081929 2.102051 6.153228 5.519799 3.027454 6.420082 4.314466 6.371216 5.279318 6.428161 3.521814 4.748477 2.178633 1.104704 6.175711 5.443231 2.823776 5.551644 6.125587 4.065691 6.537951 5.209599 3.307521 6.640407 4.360828 5.178913 6.122718 3.776087 3.879088 5.658678 4.932762 2.486557 2.454788 0.000000 5.077401 2.093764 6.486279 6.018729 4.150304 7.533502 3.995261 7.386482 6.127082 6.736935 2.830810 4.319896 2.202703 1.105908 6.729278 5.820094 3.416886 5.570471 7.068431 4.306017 7.749449 6.562296 2.685022 7.652078 5.469893 5.662855 6.945691 3.011338 2.737535 4.971971 4.624780 3.091008 2.553340 1.790408 0.000000 3.025303 6.886192 2.118188 2.965711 5.707964 3.093056 7.894645 2.760257 6.487979 8.004214 5.488473 4.416977 5.647943 6.885986 1.113537 2.169450 6.354902 2.926572 2.118279 7.041884 5.165226 5.665200 7.765668 3.681850 5.800261 7.078399 3.012779 5.617171 6.452664 4.833971 4.606436 4.825925 6.030490 7.253204 7.752195 0.000000 2.187070 4.417580 2.127697 4.530700 4.526858 5.169643 4.763170 5.584310 5.140491 5.644831 3.215800 2.876568 4.082936 4.890275 3.300309 3.290560 4.246373 1.090729 4.580975 4.455918 5.869226 5.827052 4.703274 4.868238 4.938266 4.918138 5.502223 2.620287 4.076764 2.912668 3.897259 3.796636 4.966181 5.724497 5.476169 3.920597 0.000000 6.781794 6.984853 5.233503 6.670698 4.532280 2.679417 7.528794 4.822305 3.984723 6.127498 8.008039 8.002611 7.258515 7.491485 5.094092 6.170282 5.706305 6.232916 3.954304 6.129600 1.105790 2.169465 7.908978 2.167692 3.499756 5.333633 6.027715 7.822270 9.084656 8.815670 8.361424 6.203836 7.833554 7.250710 8.587051 5.622019 6.847329 0.000000 6.549997 6.298864 4.798615 7.079134 4.066102 3.413752 6.337546 5.708696 2.666680 4.509691 7.594424 7.731368 7.051465 7.122296 5.182718 6.291406 4.926766 5.701925 4.517232 4.967449 1.105429 2.178419 6.960818 2.170249 2.781656 3.930188 6.771795 7.170155 8.659115 8.422688 8.309389 6.097171 7.834180 7.064581 8.161462 5.800701 6.057348 1.793595 0.000000 5.414518 4.929932 4.694267 5.227378 2.502312 2.670435 6.055324 3.996300 3.367099 5.711676 6.071227 6.331221 5.041093 5.174820 4.429265 4.917360 3.856024 5.243396 3.368491 4.746089 2.189349 1.102762 6.081933 2.804447 2.137657 4.509753 4.828784 6.051324 7.069681 7.295555 6.594528 4.038226 5.526544 4.798965 6.270032 5.321036 5.876269 2.545299 3.094584 0.000000 6.837179 5.472134 5.836289 6.958051 3.101434 3.964901 6.053412 5.687459 2.791293 5.021724 7.274854 7.729121 6.278131 6.044976 5.882779 6.518071 4.213656 6.417702 4.915892 4.684669 2.167572 1.108362 6.380932 3.518222 2.132170 4.055793 6.593962 7.052881 8.240660 8.631150 8.126437 5.391583 6.881622 5.624733 7.078054 6.741120 6.849104 2.426488 2.533124 1.784097 0.000000 5.866539 2.183533 6.712934 7.531047 4.575563 8.289294 2.162030 8.727749 5.594487 5.271957 3.844124 5.305253 3.940008 2.899786 7.469518 6.911776 3.281942 5.781512 8.019078 3.228419 7.971340 6.956392 1.088571 7.949761 5.530618 4.619114 8.507701 3.214161 3.824244 5.618120 6.033468 4.554170 4.736739 3.687919 2.552731 8.470327 5.244619 8.967566 8.042396 7.066492 7.424453 0.000000 5.579762 7.094922 3.541395 5.834576 5.010434 2.089075 7.481240 4.270036 4.454313 6.185290 7.358182 6.991287 7.060050 7.643673 3.608749 5.031038 5.928332 4.783277 3.029006 6.224031 2.162017 3.519619 7.882643 1.109912 4.176829 5.511619 5.399714 7.097754 8.465215 7.585533 7.455497 6.024772 7.724884 7.737775 8.696455 3.839820 5.407293 2.460408 2.471047 3.808287 4.314638 8.883317 0.000000 4.212470 5.392584 2.297890 4.977326 3.541474 2.170150 5.798042 4.092203 3.268244 4.957651 5.714796 5.525440 5.485482 6.012727 2.803177 3.990575 4.285568 3.320248 2.675325 4.604258 2.203201 2.886273 6.139903 1.106794 2.928160 4.114888 4.934621 5.368211 6.816127 6.134173 6.122990 4.520183 6.269509 6.232255 7.030750 3.464560 3.850408 3.098416 2.513136 3.196553 3.904315 7.120460 1.787623 0.000000 4.519900 7.453833 5.256614 2.127312 6.373442 4.401292 9.311655 2.071616 8.140624 10.109876 5.974912 5.135255 5.435057 6.727003 3.825748 3.241813 7.267077 5.471618 3.376044 8.485567 6.666543 6.492878 8.715878 5.775471 6.928919 8.858643 1.095008 6.704991 6.679875 5.951246 4.508952 4.751383 5.086369 6.653700 7.506141 3.956805 6.517113 6.781202 7.685007 5.556626 7.326011 9.276054 6.324068 5.978374 0.000000 7.665640 5.588383 6.359337 9.188728 4.790935 6.850992 4.125231 8.795027 2.547293 1.017702 7.698799 8.369827 7.517745 6.983473 7.449836 8.155821 4.479482 6.582506 7.498048 3.357308 4.975087 4.871396 5.352578 5.571343 3.919504 2.065182 9.469558 6.827031 8.499279 8.787667 9.273339 7.045256 8.559161 7.224154 7.661249 8.236859 6.222847 5.865200 4.160330 5.867258 4.973131 6.284504 5.979863 5.009579 10.483361 0.000000 7.420105 4.790450 6.560743 9.208485 4.844082 7.642285 2.821326 9.280688 3.284700 1.017580 6.967776 7.836356 6.958224 6.263714 7.748298 8.170994 4.049578 6.426167 8.041052 2.653304 6.127450 5.741395 4.160056 6.516983 4.444541 2.074423 9.732350 5.999088 7.597499 8.147987 8.798903 6.738740 8.028112 6.670128 6.730341 8.605320 5.847715 7.122060 5.508748 6.572083 5.955246 4.931072 7.069531 5.755721 10.740832 1.772477 0.000000 C17H20N10 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 0 344.24889999999976 AuxInfo=1/0/N:11,13,21,22,24,12,14,27,23,18,25,20,15,26,19,16,17,10,6,8,4,7,3,9,5,1,2/CRV:8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,22.2,23.2,24.2,25.2/rA:47NNN2N2N2N2N2N2N2NCCCCCC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s11;s2s13;s3;s1s4s15;s2s5;s1s3;s6s8s15;s7s17;;s21;s2s7;s6s21;s5s9s22;s9s10s20;s4s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s21;s21;s22;s22;s23;s24;s24;s27;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2647240 0.1819919 0.1304811 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= 20503 NPrTT= 105738 LenC2= 18122 LenP2D= 56555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.05D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 302 302 302 302 302 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1205.32743120343 -1205.39770351241 -0.070272308982 -1205.28001072894 0.117692783475 -1204.92473617233 0.355274556608 -1204.92450291043 0.000233261899 -1204.90349168933 0.021011221103 -1205.10088039357 -0.197388704239 -1201.50326101753 3.597619376035 -1205.45361057013 -3.950349552594 -1205.63375813943 -0.180147569301 -1205.70204779741 -0.068289657980 -1205.71953949470 -0.017491697296 -1205.72101495788 -0.001475463177 -1205.72135064694 -0.000335689060 -1205.72138035542 -0.000029708483 -1205.72139402193 -0.000013666505 -1205.72139490728 -0.000000885351 -1205.72139509235 -0.000000185067 -1205.72139510959 -0.000000017239 -1205.72139511515 -0.000000005560 -1205.72139511589 -0.000000000746 -1205.72139511604 -0.000000000151 -1205.72139511606 -0.000000000013 -1205.72139512 23 1.200217755555e+03 -7.883814373223e+03 2.939473657120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.14D+02 1.21D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 4.32D+02 3.03D+00. 141 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.57D+00 7.46D-02. 141 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.05D-03 1.84D-03. 104 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 2.11D-07 3.38D-05. 18 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.95D-11 2.49D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.70D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 689 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.155 -5.100 304.331 -48.325 0.754 187.991 450.334 -30.200 673.683 -154.229 -2.265 390.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11397.800S Fri Jul 7 04:34:15 2017 -14.07703 -14.07081 -14.02373 -14.01733 -14.00791 -14.00355 -13.99646 -13.99452 -13.99129 -13.99033 -9.99865 -9.99370 -9.98988 -9.97723 -9.97367 -9.97318 -9.96645 -9.96627 -9.96379 -9.96288 -9.96042 -9.93555 -9.92484 -9.91392 -9.90873 -9.88285 -9.88108 -0.96309 -0.95816 -0.90153 -0.89610 -0.86059 -0.85751 -0.83234 -0.83015 -0.79434 -0.78951 -0.74318 -0.72016 -0.70950 -0.69099 -0.68366 -0.63639 -0.63193 -0.60686 -0.60138 -0.59427 -0.57320 -0.56607 -0.54515 -0.52397 -0.51500 -0.50272 -0.49358 -0.48023 -0.47800 -0.46389 -0.46235 -0.45929 -0.44675 -0.44231 -0.42694 -0.42003 -0.41320 -0.41207 -0.40560 -0.40368 -0.39981 -0.39096 -0.38101 -0.36968 -0.36365 -0.36185 -0.35543 -0.34952 -0.34358 -0.32806 -0.32596 -0.31972 -0.31650 -0.30273 -0.29496 -0.28711 -0.28494 -0.27045 -0.25830 -0.25640 -0.24894 -0.23559 -0.23213 -0.22898 -0.20923 -0.20190 -0.19779 -0.19651 -0.18511 -0.10194 -0.05989 -0.05347 -0.03676 -0.01630 -0.00944 0.02018 0.05570 0.06189 0.06587 0.07069 0.08001 0.08747 0.08841 0.09478 0.10112 0.10680 0.11101 0.11137 0.11219 0.11742 0.12082 0.12443 0.12994 0.13516 0.13692 0.14198 0.14584 0.15070 0.15415 0.16177 0.16682 0.17088 0.17844 0.17919 0.18428 0.18832 0.19013 0.19646 0.20230 0.20496 0.20678 0.21421 0.22444 0.22584 0.23039 0.23199 0.23604 0.23709 0.24520 0.25248 0.25541 0.25635 0.26430 0.26451 0.27761 0.27950 0.28016 0.28870 0.28984 0.29913 0.30225 0.30801 0.31201 0.31810 0.32148 0.32860 0.33557 0.33818 0.34111 0.35233 0.35433 0.35741 0.37185 0.37663 0.38067 0.38468 0.38908 0.39619 0.39983 0.40175 0.40896 0.41153 0.41977 0.42237 0.42665 0.43418 0.43834 0.44123 0.44484 0.45308 0.45635 0.46662 0.47106 0.47549 0.47949 0.48275 0.48835 0.50438 0.50894 0.52322 0.52685 0.53430 0.54026 0.55204 0.55794 0.56745 0.57247 0.57564 0.59224 0.60579 0.60961 0.61766 0.63155 0.63664 0.64314 0.65621 0.67010 0.67196 0.68726 0.69434 0.69810 0.71467 0.71736 0.73381 0.73855 0.74713 0.75944 0.76638 0.77425 0.78473 0.79539 0.81187 0.82143 0.82606 0.83755 0.84647 0.85513 0.86139 0.86684 0.88301 0.89308 0.92365 0.92935 0.94114 0.95275 0.96555 0.97620 0.99152 0.99823 1.00962 1.02221 1.03265 1.04009 1.05267 1.08335 1.09112 1.09633 1.10040 1.11419 1.13110 1.13616 1.16040 1.17275 1.17959 1.18776 1.20527 1.21124 1.22950 1.24238 1.24728 1.27309 1.30385 1.31119 1.34052 1.37131 1.39902 1.41231 1.41791 1.44858 1.45099 1.46602 1.48893 1.49890 1.52808 1.54404 1.59381 22.37346 22.39664 22.44103 22.45878 22.47089 22.48482 22.50327 22.53223 22.55120 22.57776 22.58667 22.61823 22.62559 22.64995 22.66115 22.68731 22.71650 31.46176 31.46563 31.49189 31.49903 31.51681 31.53328 31.54771 31.56541 31.57548 31.59568 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 N N N N N N N N 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 -0.157138 -0.184521 -0.059161 -0.066536 -0.034972 0.044201 -0.080481 0.001607 -0.070930 -0.621064 -0.372579 -0.408416 -0.372860 -0.399962 -0.435587 0.198760 0.153456 -0.184219 -0.011541 -0.161036 -0.385893 -0.471447 -0.260167 -0.467064 0.002265 0.160759 -0.362879 0.224100 0.210677 0.234692 0.255161 0.273120 0.220156 0.252887 0.201406 0.302044 0.273930 0.215354 0.219459 0.251778 0.214057 0.267184 0.219616 0.257738 0.243498 0.328420 0.342129 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 N N N N N N N N N N C C C C C C C C C C C C C C C C C -0.157138 -0.184521 -0.059161 -0.066536 -0.034972 0.044201 -0.080481 0.001607 -0.070930 0.049486 0.062198 0.081437 0.120415 0.054331 -0.133543 0.198760 0.153456 0.089711 -0.011541 -0.161036 0.048920 -0.005611 0.007017 0.010291 0.002265 0.160759 -0.119381 0.00000 -1.17347318e+00 -2.32273460e+00 1.07946282e+00 2.50155158e+02 -5.09970040e+00 3.04330946e+02 -4.83252636e+01 7.53709413e-01 1.87990932e+02 -7.3019 -6.6494 0.0002 0.0006 0.0007 7.6079 22.6786 40.1249 46.9320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3344 40.0979 46.9238 65.8172 76.6033 107.4357 136.3889 139.7723 147.7424 172.4400 183.0060 208.4079 223.4254 227.6544 238.8270 254.2053 264.9525 275.1290 293.6006 304.0424 337.5617 360.1481 366.4148 401.0736 418.7258 464.8397 482.7098 498.1956 505.1768 507.9516 512.5331 536.9048 544.6969 557.0276 574.5865 584.6915 612.4476 620.6980 638.1698 659.9114 669.6598 678.5212 695.3040 699.7747 766.9793 780.2318 786.7861 791.4457 812.8919 824.4523 833.0353 839.3266 862.8759 885.8522 891.1323 897.3384 911.5013 932.8088 944.8871 960.7350 971.4990 1003.1112 1005.0553 1019.9999 1030.2118 1047.0487 1059.5965 1072.6029 1083.4846 1099.0322 1105.3272 1113.3297 1142.0001 1158.9298 1168.1170 1172.2876 1185.1279 1187.8930 1199.4323 1237.3627 1242.5332 1250.9016 1261.9820 1267.0910 1279.9309 1294.4273 1302.7061 1317.3319 1330.2281 1337.6861 1345.2528 1347.7228 1352.5793 1359.6679 1366.8381 1368.2749 1374.2213 1378.0500 1397.6223 1423.4086 1444.8633 1449.6826 1453.0258 1453.9404 1462.0693 1462.7104 1468.2623 1474.9966 1480.3552 1528.3406 1548.1264 1576.4963 1597.2012 1628.6035 1640.1459 2947.3218 2960.5185 2976.4740 2987.2119 2999.7613 3003.4969 3006.3531 3008.2762 3026.0060 3028.4352 3063.0990 3067.3762 3072.3530 3075.9127 3082.3396 3154.8640 3201.8568 3224.5836 3540.3795 3696.2316 5.8894 5.7835 5.9903 6.2669 6.3688 5.7410 4.3588 3.8919 4.5979 3.2619 3.6838 5.0536 3.5082 2.7910 3.9085 3.2725 3.0076 2.5012 3.6168 2.9816 3.5138 4.7189 3.1582 4.1174 3.2613 3.9901 4.0257 4.3371 1.2354 5.0508 6.1670 3.2461 1.0957 4.0030 4.2638 5.1074 4.1831 3.4929 4.2857 4.9408 8.4314 5.0893 3.9993 4.1640 3.0842 2.3004 3.3278 3.7439 1.9929 2.5847 3.3531 2.6140 3.4109 2.2797 2.0991 1.8401 2.7436 1.9356 3.0078 2.5868 2.4093 4.6936 3.2319 2.4231 3.2091 2.6382 2.4809 2.4368 2.2151 3.1798 3.2052 4.7706 1.9878 1.4473 1.4556 1.7473 1.3106 1.8572 1.1844 1.7417 2.6438 1.5852 1.3263 1.8187 1.6502 2.3443 1.4810 1.7924 2.1441 1.4295 1.3685 1.7321 1.5573 1.7366 1.3840 3.1424 1.6906 1.6227 4.6846 3.6515 1.2663 3.7570 1.8995 1.1357 1.1006 1.0878 1.1707 1.1259 1.6553 5.8793 5.9530 2.1051 8.8067 2.5091 10.2547 1.0801 1.0576 1.0598 1.0644 1.0627 1.0619 1.0658 1.0608 1.0966 1.0985 1.1029 1.1010 1.1031 1.1035 1.0975 1.0922 1.0978 1.0981 1.0441 1.1056 0.0017 0.0055 0.0078 0.0160 0.0220 0.0390 0.0478 0.0448 0.0591 0.0571 0.0727 0.1293 0.1032 0.0852 0.1314 0.1246 0.1244 0.1116 0.1837 0.1624 0.2359 0.3606 0.2498 0.3902 0.3369 0.5080 0.5527 0.6342 0.1858 0.7678 0.9545 0.5513 0.1915 0.7318 0.8294 1.0287 0.9245 0.7929 1.0283 1.2677 2.2277 1.3805 1.1392 1.2014 1.0690 0.8251 1.2137 1.3817 0.7759 1.0351 1.3710 1.0850 1.4963 1.0540 0.9821 0.8730 1.3430 0.9923 1.5822 1.4068 1.3398 2.7826 1.9235 1.4853 2.0067 1.7041 1.6411 1.6518 1.5321 2.2629 2.3072 3.4839 1.5274 1.1453 1.1702 1.4148 1.0846 1.5440 1.0039 1.5711 2.4049 1.4614 1.2445 1.7204 1.5928 2.3143 1.4808 1.8326 2.2353 1.5071 1.4591 1.8536 1.6787 1.8916 1.5234 3.4662 1.8811 1.8156 5.3914 4.3589 1.5575 4.6520 2.3628 1.4145 1.3862 1.3712 1.4870 1.4432 2.1373 8.0912 8.4061 3.0825 13.2368 3.9210 16.2531 5.5280 5.4617 5.5320 5.5962 5.6344 5.6439 5.6758 5.6562 5.9162 5.9360 6.0968 6.1033 6.1348 6.1516 6.1434 6.4048 6.6308 6.7270 7.7108 8.8994 0.6771 1.6518 0.2815 0.2231 0.2770 2.1310 4.4486 1.9894 5.6363 2.1908 0.4386 0.9482 1.9677 3.4084 0.7787 2.5830 10.4438 7.8681 3.3192 6.4630 0.3948 2.9189 9.0970 0.3516 0.5650 7.8410 5.3793 1.0331 256.0931 4.5733 3.2372 5.5729 0.1272 6.3671 2.3529 33.1538 4.3790 3.1634 44.9372 5.3327 1.9595 9.7021 1.3339 7.6337 3.3698 14.6163 14.4635 11.8999 10.7792 7.5692 8.5900 1.4941 29.1164 5.8088 17.5371 15.5074 4.6545 6.8550 5.9442 12.7623 9.4143 50.8306 16.9855 13.0643 3.8637 11.6017 46.8350 0.0502 3.1715 16.7530 29.7761 45.9562 23.3073 12.2111 13.6108 32.0256 4.3188 13.8663 4.9491 20.7027 8.1999 34.3859 11.9504 21.4457 4.7101 14.6508 17.9901 29.6127 53.6930 10.4743 20.6516 48.4124 7.7059 0.1494 5.1877 28.7095 13.5208 8.2080 10.2249 82.0746 3.0614 193.7603 5.9892 10.8167 22.0004 13.9115 24.7063 29.4135 25.3317 68.2194 102.4974 33.7243 229.0873 568.4915 73.1198 0.3579 19.3038 16.3609 15.7918 13.4527 47.2643 44.4576 42.2359 42.8868 29.2549 17.2574 16.3633 8.1312 27.9746 22.6726 28.2898 2.1054 0.1689 115.2862 43.8441 7 7 7 7 7 7 7 7 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 0.11 -0.02 0.07 0.02 0.03 0.01 0.20 -0.01 0.09 -0.02 -0.04 -0.08 -0.01 0.05 0.04 -0.03 -0.07 -0.02 -0.07 0.00 -0.09 -0.06 -0.05 -0.11 -0.11 0.03 -0.04 -0.19 0.00 -0.15 0.02 0.06 0.08 0.04 -0.01 0.07 0.05 0.07 0.08 0.07 0.05 0.04 0.12 -0.03 -0.02 0.06 -0.03 -0.02 -0.02 0.03 0.00 0.19 -0.01 0.13 0.01 -0.05 -0.04 -0.07 0.02 -0.06 -0.01 -0.01 0.12 -0.04 0.06 0.07 -0.01 0.01 -0.05 0.01 -0.08 0.05 -0.06 0.05 0.02 -0.13 0.02 -0.08 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