Gaussian 09 GINC-KIMIK2025 CBGUSER 000272003 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.20079999999984 0 1 AuxInfo=1/0/N:15,16,22,20,21,18,19,7,8,9,10,14,12,17,11,13,6,5,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,21.1,22.1/rA:45O1O1NNNCCCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s1s5s6;s3;s2s3s5;s4;s12;s12;s14;s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s12;s5;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23083.inp" -scrdir="/scratch/" chk=000272003.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272003 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 16 16 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 11 13 6 12 13 9 10 14 11 13 32 7 8 11 9 23 24 10 25 26 27 28 29 30 15 16 31 17 33 34 35 36 37 38 39 40 18 19 20 41 21 42 22 43 22 44 45 1.2049 1.2089 1.5006 1.4943 1.4042 1.5009 1.5018 1.5024 1.4158 1.447 1.0156 1.5371 1.5374 1.5659 1.5365 1.1105 1.1063 1.537 1.1063 1.1105 1.1131 1.1145 1.1151 1.1112 1.5307 1.5308 1.1236 1.5107 1.1132 1.1164 1.1019 1.0951 1.0951 1.0952 1.0951 1.1017 1.4023 1.4034 1.3982 1.088 1.3964 1.0906 1.3979 1.0886 1.3993 1.0885 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 9 9 10 11 11 13 3 3 3 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 4 4 4 7 7 27 4 4 4 8 8 29 1 1 5 3 3 3 15 15 16 2 2 3 4 4 4 17 17 33 12 12 12 35 35 36 12 12 12 38 38 39 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 13 13 10 14 14 13 32 32 7 8 11 8 11 11 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 5 6 6 15 16 31 16 31 31 3 5 5 17 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 19 19 20 41 41 21 42 42 22 43 43 22 44 44 21 45 45 123.5493 112.7484 123.6751 110.1225 110.7763 109.9867 112.4776 124.9946 122.5276 111.4604 111.2065 101.9649 111.2355 110.3264 110.2952 110.9395 109.3499 111.0295 109.2649 110.0915 106.0312 110.8817 110.9897 109.2754 110.1463 109.3533 106.0654 109.3451 108.1415 112.8047 109.3684 109.9642 107.1342 109.1832 112.8721 108.3819 109.7968 109.2472 107.2832 124.1664 129.3359 106.4976 109.5214 109.7105 106.7887 111.5088 109.597 109.5986 129.4334 124.2599 106.3062 110.6023 112.7541 107.8336 110.8783 108.2624 106.2722 111.3478 111.221 111.9974 107.0972 107.0466 107.886 111.2225 112.022 111.3566 107.8369 107.06 107.0951 119.9542 120.3207 119.7097 119.9825 120.3484 119.669 120.0622 119.3935 120.5406 120.2366 119.7842 119.9793 120.182 119.8811 119.9369 119.8263 120.104 120.0697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 12 12 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 13 13 32 32 11 11 32 32 3 3 3 8 8 8 11 11 11 3 3 3 7 7 7 11 11 11 3 3 7 7 8 8 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 16 16 16 31 31 31 3 3 3 15 15 15 31 31 31 4 4 33 33 34 34 14 14 19 19 14 14 18 18 17 17 41 41 17 17 42 42 18 18 43 43 19 19 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 8 11 7 8 11 15 16 31 15 16 31 2 5 2 5 7 27 28 7 27 28 8 29 30 8 29 30 17 33 34 17 33 34 1 6 1 6 2 3 2 3 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 5 1 5 1 5 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 19 18 19 18 19 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 45 -61.2139 63.5351 -178.9139 116.9491 -118.3019 -0.7508 -120.6333 116.6672 -2.0349 61.4024 -61.297 -179.9991 -179.6045 0.6565 -1.4441 178.8168 62.8905 -178.1033 -59.8042 -175.2157 -56.2096 62.0895 -63.0254 59.3836 178.0667 174.6137 -62.9773 55.7058 66.5242 -58.2632 -175.2715 -171.5025 63.71 -53.2982 179.7022 -0.2037 -0.1295 179.9646 179.9811 -0.2628 -0.1824 179.5737 177.3973 56.8139 -59.8393 52.6646 -67.9189 175.4279 -70.0724 169.3441 52.6909 -177.733 59.502 -57.1246 -52.8576 -175.6226 67.7508 69.8974 -52.8676 -169.4942 -179.3505 0.5489 62.139 -117.9616 -61.1467 118.7527 -57.2455 -175.4884 67.1278 63.3883 -54.8546 -172.2384 179.4501 61.2072 -56.1766 57.5652 -66.671 175.9333 -179.1827 56.5811 -60.8146 -62.997 172.7667 55.371 -61.7241 178.9106 58.1006 59.8998 -59.4655 179.7245 -178.5658 62.0689 -58.7411 -178.8861 -58.1208 61.7887 59.5997 -179.6351 -59.7255 -61.9338 58.8315 178.741 -131.5395 49.8901 -5.6922 175.7374 110.5181 -68.0523 -178.3047 1.6558 0.2745 -179.765 178.4713 -2.2182 -0.1026 179.2079 -0.2132 179.8348 179.826 -0.126 -0.1316 179.9449 -179.4342 0.6423 -0.0211 179.9889 179.9308 -0.0593 0.1938 -179.8162 -179.8827 0.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13806 LenP2D= 43688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.57D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00359 0.00360 0.00446 0.00477 0.00511 0.00527 0.00611 0.00771 0.00788 0.01224 0.01266 0.01315 0.01516 0.02062 0.02081 0.02091 0.02103 0.02110 0.02113 0.02114 0.02118 0.02131 0.02591 0.03350 0.03869 0.03978 0.04227 0.04333 0.04709 0.04770 0.04857 0.04996 0.05330 0.05552 0.05571 0.05668 0.05685 0.05744 0.05810 0.05922 0.06324 0.06339 0.07031 0.08183 0.08243 0.08317 0.08825 0.08883 0.09220 0.09864 0.10978 0.12102 0.12500 0.13352 0.14738 0.15578 0.15724 0.15940 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16014 0.16020 0.16075 0.16724 0.17208 0.18272 0.18348 0.20267 0.21989 0.22000 0.22712 0.23198 0.23566 0.24515 0.24896 0.25139 0.25521 0.26520 0.27541 0.28000 0.28135 0.28511 0.29076 0.29361 0.29634 0.31240 0.31461 0.31684 0.31838 0.32092 0.32108 0.32250 0.32287 0.32499 0.32517 0.32552 0.32629 0.32858 0.32997 0.33000 0.33506 0.33560 0.33990 0.34221 0.34231 0.34234 0.34600 0.34795 0.34978 0.35019 0.35078 0.35678 0.36415 0.40813 0.41664 0.41705 0.43224 0.45123 0.45286 0.45771 0.45994 0.50680 0.81975 1.01287 RFO step: Lambda=-3.26330787D-07. 1 2 3 0.00219193 0.00000196 0.00000000 0.00000090 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.37746 2.37824 2.82603 2.81183 2.61689 2.80825 2.80582 2.80369 2.62985 2.71430 1.92827 2.94450 2.94454 2.93856 2.91189 2.09153 2.08983 2.91415 2.08997 2.09166 2.08724 2.10844 2.10830 2.09099 2.92381 2.92367 2.09169 2.88441 2.11543 2.09602 2.08425 2.08840 2.08781 2.08838 2.08770 2.08405 2.67645 2.68005 2.67281 2.07403 2.66838 2.07094 2.67131 2.07123 2.67506 2.07174 2.07102 2.16599 1.96956 2.14763 1.93676 1.95954 1.95732 1.97842 2.17841 2.12635 1.94850 1.94720 1.77620 1.91220 1.93931 1.93766 1.96400 1.88351 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-1.14000 0.93210 1.19968 -0.96289 -2.99027 -2.89029 1.23033 -0.79705 3.13795 -0.00244 -0.00254 3.14026 -3.14135 -0.00009 -0.00083 3.14043 3.03329 0.94611 -1.10314 0.86680 -1.22037 3.01356 -1.28008 2.91593 0.86668 -3.03555 1.10009 -0.95025 -0.86828 -3.01583 1.21702 1.27950 -0.86805 -2.91839 -3.13663 0.00375 1.06992 -2.07289 -1.06223 2.07814 -0.97421 -3.04930 1.17552 1.10779 -0.96730 -3.02566 -3.11850 1.08959 -0.96877 0.97729 -1.17937 3.05091 3.12219 0.96553 -1.08738 -1.10261 3.02392 0.97101 -1.10564 3.08891 0.99633 1.07788 -1.01075 -3.10333 -3.12093 1.07361 -1.01896 -3.09457 -1.00222 1.10017 1.00551 3.09786 -1.08293 -1.07876 1.01359 3.11598 -2.47913 0.70233 -0.29003 2.89143 1.73223 -1.36950 -3.09487 0.04976 0.00752 -3.13104 3.09858 -0.05623 -0.00382 3.12455 -0.00515 -3.14072 3.13340 -0.00218 -0.00225 3.14103 -3.13027 0.01301 -0.00101 -3.13854 3.13455 -0.00298 0.00468 -3.14098 -3.13860 -0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000026 0.009917 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.564421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 11 13 6 12 13 9 10 14 11 13 32 7 8 11 9 23 24 10 25 26 27 28 29 30 15 16 31 17 33 34 35 36 37 38 39 40 18 19 20 41 21 42 22 43 22 44 45 1.2581 1.2585 1.4955 1.488 1.3848 1.4861 1.4848 1.4837 1.3917 1.4363 1.0204 1.5582 1.5582 1.555 1.5409 1.1068 1.1059 1.5421 1.106 1.1069 1.1045 1.1157 1.1157 1.1065 1.5472 1.5471 1.1069 1.5264 1.1194 1.1092 1.1029 1.1051 1.1048 1.1051 1.1048 1.1028 1.4163 1.4182 1.4144 1.0975 1.412 1.0959 1.4136 1.096 1.4156 1.0963 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 6 6 12 9 9 10 11 11 13 3 3 3 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 4 4 4 7 7 27 4 4 4 8 8 29 1 1 5 3 3 3 15 15 16 2 2 3 4 4 4 17 17 33 12 12 12 35 35 36 12 12 12 38 38 39 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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111.0331 110.2893 108.3401 108.5302 108.6175 120.5644 120.5371 118.8601 120.713 119.5115 119.7752 120.5804 118.3676 121.0475 120.0799 119.8739 120.0453 120.2302 119.8897 119.88 119.535 120.205 120.2597 -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 = 0.0001|-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|-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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 12 12 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 13 13 32 32 11 11 32 32 3 3 3 8 8 8 11 11 11 3 3 3 7 7 7 11 11 11 3 3 7 7 8 8 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 16 16 16 31 31 31 3 3 3 15 15 15 31 31 31 4 4 33 33 34 34 14 14 19 19 14 14 18 18 17 17 41 41 17 17 42 42 18 18 43 43 19 19 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 8 11 7 8 11 15 16 31 15 16 31 2 5 2 5 7 27 28 7 27 28 8 29 30 8 29 30 17 33 34 17 33 34 1 6 1 6 2 3 2 3 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 5 1 5 1 5 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 19 18 19 18 19 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 -61.3761 61.589 -179.9656 118.3647 -118.6702 -0.2247 -117.4619 116.9561 -0.2667 62.823 -62.759 180.0182 -179.869 0.1625 -0.125 179.9065 61.152 -179.5928 -61.2122 -172.4623 -53.2071 65.1735 -61.1991 61.0715 179.7895 172.3446 -65.3847 53.3333 68.645 -55.2612 -171.4204 -165.6082 70.4856 -45.6737 179.8031 -0.1197 -0.1548 179.9225 -179.9903 -0.02 -0.0311 179.9393 173.7407 54.162 -63.242 49.6402 -69.9385 172.6574 -73.4027 167.0186 49.6146 -173.8696 63.0712 -54.4005 -49.7256 -172.7848 69.7435 73.3732 -49.686 -167.1577 -179.7241 0.1975 61.3113 -118.7671 -60.8886 119.033 -55.7934 -174.6865 67.39 63.4934 -55.3997 -173.3233 -178.663 62.444 -55.4796 55.9694 -67.6181 174.7808 178.8728 55.2854 -62.3158 -63.198 173.2146 55.6134 -63.347 176.9858 57.0837 61.7487 -57.9184 -177.8206 -178.8164 61.5164 -58.3857 -177.2959 -57.4043 63.0481 57.6277 177.5193 -62.0283 -61.8024 58.0892 178.5416 -142.0735 40.2078 -16.6312 165.6502 99.2063 -78.5124 -177.3262 2.8539 0.4302 -179.3897 177.5344 -3.2254 -0.2226 179.0175 -0.2892 -179.9484 179.5302 -0.129 -0.1263 179.9699 -179.3459 0.7503 -0.0648 -179.8281 179.5938 -0.1695 0.2709 -179.966 -179.8253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 AuxInfo=1/0/N:15,16,22,20,21,18,19,7,8,9,10,14,12,17,11,13,6,5,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,21.1,22.1/rA:45O1O1NNNCCCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s1s5s6;s3;s2s3s5;s4;s12;s12;s14;s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s12;s5;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.617719 0.000000 3.568325 2.364241 0.000000 3.716238 6.518497 4.289895 0.000000 2.317845 2.350503 2.281770 5.032254 0.000000 2.509113 3.598126 1.500619 2.922067 2.390768 0.000000 3.144918 4.585036 2.510415 2.478195 3.466233 1.537070 0.000000 3.137992 4.595560 2.506910 2.476882 3.472980 1.537419 2.537341 0.000000 3.141924 5.922171 3.867585 1.500910 4.372233 2.532097 1.536508 2.933293 0.000000 3.131266 5.928929 3.865420 1.501818 4.374848 2.531943 2.934381 1.537039 2.461530 0.000000 1.204888 3.528044 2.382893 3.713197 1.415829 1.565896 2.546914 2.546717 3.113951 3.110970 0.000000 4.994278 3.016703 1.494325 4.867484 3.727341 2.638829 3.197938 3.213055 4.614341 4.626024 3.839375 0.000000 3.528086 1.208919 1.404167 5.340023 1.447008 2.419323 3.491870 3.499966 4.759292 4.763816 2.380114 2.555702 0.000000 4.548146 7.933216 5.762681 1.502436 6.257020 4.343283 3.820987 3.812451 2.471810 2.460740 4.864978 6.366954 6.736849 0.000000 5.844149 3.184123 2.470747 5.885986 4.362199 3.677237 4.569186 3.829761 5.880680 5.345392 4.691925 1.530665 3.096096 7.355969 0.000000 5.816489 3.204565 2.473715 5.840989 4.349334 3.650171 3.766277 4.562091 5.280606 5.859195 4.667404 1.530777 3.099079 7.310728 2.530688 0.000000 5.663205 8.802169 6.579987 2.477239 7.262857 5.256151 4.338195 4.942064 2.995711 3.798426 5.912516 7.001100 7.634946 1.510662 8.128082 7.725775 0.000000 6.238724 9.712400 7.604506 3.636669 8.023098 6.243518 5.230525 6.101775 3.790960 4.895049 6.668766 8.135946 8.542369 2.522726 9.341020 8.745580 1.402331 0.000000 6.488614 8.980311 6.672185 2.966617 7.757463 5.542961 4.527933 5.199432 3.530239 4.339330 6.501511 6.789736 7.877105 2.528309 7.898018 7.426257 1.403431 2.426300 0.000000 7.464739 10.689217 8.573398 4.787301 9.128705 7.304705 6.127046 7.249022 4.818990 6.148312 7.824234 8.965537 9.556230 3.808138 10.229713 9.417945 2.425127 1.398210 2.796633 0.000000 7.671644 10.027119 7.757495 4.299867 8.893639 6.714456 5.537818 6.507469 4.614531 5.715157 7.679656 7.764801 8.964847 3.811021 8.932235 8.207439 2.425529 2.797989 1.396448 2.420322 0.000000 8.106951 10.836157 8.644514 5.057702 9.525855 7.513449 6.263369 7.426352 5.168284 6.495345 8.277113 8.802504 9.750437 4.313346 10.048651 9.175459 2.802971 2.424404 2.423383 1.397924 1.399274 0.000000 4.204722 4.921281 2.732887 2.744987 4.266382 2.174163 1.110519 2.843132 2.172571 3.373488 3.503644 2.856119 3.949538 4.102964 4.266765 3.338806 4.396337 5.417758 4.232334 6.158586 5.146442 6.044156 0.000000 3.329036 4.417263 2.780870 3.442908 3.387165 2.192453 1.106286 3.503509 2.180039 3.933481 2.743148 3.518300 3.442798 4.639956 4.972867 3.672174 4.999116 5.684912 5.218876 6.470812 6.063153 6.642707 1.770784 0.000000 3.319710 4.433851 2.773169 3.442711 3.398674 2.192262 3.503239 1.106291 3.934098 2.181210 2.743559 3.538793 3.455090 4.629959 3.747361 4.983264 5.884625 7.020771 6.201533 8.225378 7.537884 8.454036 3.858240 4.354858 0.000000 4.198597 4.932649 2.729636 2.741009 4.272525 2.173492 2.840669 1.110501 3.368088 2.174166 3.503123 2.874375 3.957766 4.092053 3.407145 4.265763 5.026061 6.310351 4.983212 7.338334 6.234937 7.309278 2.696984 3.857027 1.771172 0.000000 4.117557 6.711181 4.676388 2.128849 5.294206 3.492265 2.175810 3.935377 1.113070 3.417312 4.116510 5.233724 5.601999 2.665669 6.596000 5.679939 2.575993 3.188861 2.980142 3.992363 3.825326 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5.504887 4.639889 4.134429 3.685914 3.727714 2.964740 2.259161 5.909581 7.652426 1.784549 0.000000 6.078841 2.587162 2.791912 6.650026 4.217600 4.153010 5.182024 4.485965 6.539990 6.026417 4.859462 2.189880 2.891917 8.107649 1.102935 2.833419 8.933188 10.237243 8.638284 11.156826 9.704427 10.919708 4.984800 5.463622 4.282605 4.215324 7.271750 7.024710 6.522331 6.461265 3.088162 4.846333 8.645860 8.319320 0.000000 6.901956 4.145222 3.455703 6.448807 5.434507 4.578490 5.276089 4.614910 6.540871 6.043047 5.716298 2.186838 4.150186 7.843813 1.105133 2.798191 8.466971 9.832115 7.920960 10.612340 8.864752 10.180376 4.727444 5.734085 4.657120 3.932505 7.117538 7.266830 6.797837 6.312726 2.510973 6.235923 8.579538 7.974001 1.792330 0.000000 5.670432 3.719445 2.754312 5.537334 4.419742 3.607760 4.707478 3.320625 5.798802 4.789263 4.581575 2.200136 3.416570 6.910141 1.104824 3.528189 7.805114 9.167045 7.524222 10.133252 8.669772 9.915693 4.454901 5.332632 3.066719 2.849317 6.589672 6.373605 5.423833 5.001425 2.506305 5.215677 7.535060 6.942244 1.792799 1.791993 0.000000 6.902813 4.143658 3.456214 6.447169 5.433385 4.577234 4.612091 5.275624 6.038290 6.541601 5.715861 2.186897 4.149138 7.842393 2.796041 1.105123 8.140217 9.358805 7.486506 9.936616 8.190427 9.409162 3.927574 4.655895 5.732963 4.727125 6.309293 6.798374 7.264563 7.118109 2.513087 6.234628 8.536559 8.291087 3.166385 2.572880 3.803529 0.000000 5.673158 3.725586 2.757592 5.527393 4.422569 3.603836 3.311411 4.702002 4.777172 5.792395 4.582405 2.200240 3.420855 6.900126 3.528194 1.104763 7.180980 8.273339 6.715330 8.882897 7.446368 8.512101 2.833854 3.061469 5.328967 4.447082 4.989982 5.420047 6.366889 6.583184 2.504687 5.219458 7.445434 7.540121 3.851852 3.803673 4.375152 1.791682 0.000000 6.074532 2.586437 2.789577 6.642456 4.212853 4.146730 4.475029 5.178983 6.014276 6.536243 4.854161 2.189336 2.888786 8.099974 2.835131 1.102831 8.607710 9.762030 8.222913 10.488451 9.066654 10.174720 4.202354 4.270939 5.462316 4.983193 6.449536 6.516346 7.016831 7.268983 3.087775 4.841905 8.595310 8.627335 2.656355 3.172940 3.851734 1.792258 1.792947 0.000000 6.445895 10.245571 8.119860 4.046674 8.398197 6.714136 5.798919 6.455539 4.281719 5.105282 7.038065 8.728133 9.008462 2.757184 9.861605 9.434821 2.177603 1.097529 3.435854 2.178725 3.917828 3.442687 6.107163 6.253237 7.270966 6.763318 3.858816 4.223638 5.098269 5.312780 7.994496 9.038551 2.383279 3.299358 10.641021 10.393060 9.581554 9.991608 8.818007 10.229639 0.000000 6.334265 8.205915 5.831718 2.657082 7.229518 4.910396 3.997986 4.451583 3.345390 3.858723 6.120222 5.729910 7.127654 2.737704 6.713151 6.412405 2.165466 3.426080 1.095893 3.919083 2.188844 3.451064 3.483223 4.818574 5.455693 4.018425 3.022970 4.317991 4.748581 3.937724 4.708936 8.179886 3.792163 3.024661 7.705051 6.896634 6.547897 6.607581 6.009464 7.433715 4.330516 0.000000 8.586593 11.915025 9.737911 5.854750 10.308743 8.481618 7.285091 8.337903 5.944077 7.151646 9.017773 10.093118 10.735723 4.733344 11.314618 10.549745 3.450028 2.178565 3.919399 1.096046 3.439577 2.179692 7.319089 7.613966 9.278288 8.417829 5.147548 6.127841 7.359544 7.330599 9.255951 11.007333 4.730203 5.223374 12.167972 11.672314 11.171980 10.934507 9.811917 11.432091 2.505357 5.015060 0.000000 8.517151 10.221549 7.937598 5.005690 9.392194 7.148084 5.959328 6.912670 5.319120 6.333261 8.333075 7.652248 9.222614 4.732862 8.710413 7.962306 3.449214 3.916638 2.176849 3.438405 1.096319 2.179927 5.332584 6.494619 7.946042 6.429327 4.562269 6.205643 7.135170 6.414705 6.628945 10.326002 5.588017 5.064555 9.708670 8.704924 8.714461 7.958564 7.390934 9.018367 5.014136 2.523637 4.346730 0.000000 9.455112 11.912481 9.670205 6.222834 10.737645 8.665368 7.357233 8.527592 6.357425 7.635661 9.562510 9.653518 10.834286 5.467786 10.838772 9.930055 3.942210 3.444268 3.445307 2.181314 2.183689 1.095937 7.016774 7.721705 9.559739 8.293691 5.435249 6.928620 8.171450 7.767382 8.706401 11.568499 5.937399 5.896001 11.778778 10.966178 10.818414 10.070754 9.209377 10.916511 4.348709 4.359980 2.513731 2.514019 0.000000 0.5927430 0.1346443 0.1215633 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13756 LenP2D= 43493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.02D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -974.577671902401 -974.477967009751 0.099704892650 -974.893788006837 -0.415820997087 -974.947759696107 -0.053971689269 -975.034140444826 -0.086380748720 -975.056713702033 -0.022573257207 -975.057945286997 -0.001231584964 -975.058071108877 -0.000125821880 -975.058083787327 -0.000012678450 -975.058166723932 -0.000082936605 -975.058165983453 0.000000740480 -975.058167245542 -0.000001262089 -975.058167269744 -0.000000024203 -975.058167328880 -0.000000059136 -975.058167331960 -0.000000003080 -975.058167332074 -0.000000000114 -975.058167332134 -0.000000000060 -975.058167332124 0.000000000011 -975.058167332 18 9.708160182960e+02 -5.948263941248e+03 2.163782084486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29383935e-01 -5.40929846e-01 3.75016158e-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 8 8 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 1 1 1 -0.045325835 0.063723617 -0.004422458 0.067428279 -0.022579383 -0.012589852 -0.001618759 0.010697143 -0.003086521 -0.000188224 0.016363085 0.001103965 -0.016317305 -0.017460307 0.008940432 0.019227759 -0.000053027 -0.004558463 -0.006753388 -0.004877193 -0.005005366 -0.002424707 -0.000434573 0.009268497 -0.007733222 -0.007065040 -0.000559748 -0.004788840 -0.005574422 0.003965392 0.055380739 -0.057723679 0.000147361 -0.003517140 0.008045687 -0.000684492 -0.067482027 0.019675606 0.013632879 0.004817984 -0.007120186 0.007940185 0.007111723 -0.001251574 0.004841611 0.003677362 -0.004148850 -0.006644405 0.005276191 0.010550141 0.003230406 -0.000400574 0.003156089 -0.000460268 0.004785570 -0.004232213 0.005064572 -0.007810717 0.004850453 -0.006660065 -0.000142723 -0.009627777 0.001724935 -0.007924856 -0.004823932 -0.004863035 -0.000273130 0.002835460 0.002200131 0.001631720 0.002430807 0.000271347 0.001159265 0.001684576 -0.002075364 -0.001723021 0.001470649 -0.002795045 0.003682137 0.001578843 0.003564106 -0.000705694 0.000677319 0.002725789 -0.001732845 -0.001132596 -0.001460543 0.000032670 -0.000887682 -0.002962763 0.009082846 0.003920514 -0.003627431 0.002213877 0.002748705 -0.001322231 0.000966986 0.001300665 -0.002474519 0.004335441 -0.000183120 -0.003264268 -0.000138345 0.000823874 -0.002878325 -0.001263228 -0.007067507 0.001199012 -0.003514285 0.003357486 0.004888085 -0.000790830 -0.006581216 0.002839265 -0.005848885 0.001213343 -0.003398359 0.001422655 0.002229364 0.001822413 0.001592635 0.005767485 -0.000282069 0.002859369 -0.000485101 0.001784410 -0.003434722 0.002163007 -0.003232956 -0.000650739 -0.005158572 0.000769381 -0.004181167 -0.002795966 -0.002615627 0.067482027 0.013935639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.071551415040 -975.071615160592 -0.000063745553 -975.071683414336 -0.000068253744 -975.071680036135 0.000003378201 -975.071684187517 -0.000004151381 -975.071684228178 -0.000000040662 -975.071684265344 -0.000000037166 -975.071684268766 -0.000000003422 -975.071684268921 -0.000000000156 -975.071684268913 0.000000000008 -975.071684269 10 9.702119745993e+02 -5.920027035183e+03 2.149911802880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760525 -18.745688 -14.051442 -14.039545 -13.994926 -10.036697 -10.024053 -9.976001 -9.955781 -9.926764 -9.924396 -9.919551 -9.915486 -9.913956 -9.913290 -9.906406 -9.905747 -9.905325 -9.904418 -9.900250 -9.889099 -9.888848 -0.987388 -0.961359 -0.899367 -0.851702 -0.840991 -0.775370 -0.746932 -0.712423 -0.696102 -0.688957 -0.672212 -0.636137 -0.624515 -0.607561 -0.593654 -0.581676 -0.560922 -0.544530 -0.523853 -0.518724 -0.502722 -0.488911 -0.460942 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4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13252 0.85914 0.97512 0.85526 1.23191 1.09226 1.05200 0.38958 0.25832 0.37910 1.13251 0.85918 0.97205 0.85565 1.04184 1.25497 1.08724 0.24554 0.41177 0.39870 1.15917 0.83104 0.81018 0.75186 0.94938 0.96653 1.16913 0.05994 0.11290 0.40815 1.15941 0.83084 0.83087 0.76504 0.89477 1.19157 0.92082 0.06103 0.39089 0.04556 1.15917 0.83104 0.82933 0.73257 0.99485 0.99126 1.13448 0.10600 0.18287 0.44629 1.17440 0.81389 0.73188 0.54324 0.82899 0.81799 0.90207 -0.06867 -0.00763 0.04453 1.17428 0.81410 0.72410 0.64931 0.85843 0.90666 0.89977 0.04825 0.18189 0.18080 1.17428 0.81409 0.72346 0.65349 0.89190 0.92094 0.85141 0.09582 0.18385 0.12078 1.17430 0.81417 0.72699 0.66128 0.89416 0.93840 0.80933 0.09294 0.21172 0.06717 1.17431 0.81418 0.72822 0.65292 0.83673 0.91278 0.88820 0.05281 0.18619 0.14067 1.17455 0.81400 0.78975 0.25784 0.83908 0.89719 0.74436 0.09206 0.11303 0.16604 1.17439 0.81417 0.73689 0.54849 0.93961 0.74599 0.89071 0.10253 0.04529 0.02573 1.17446 0.81436 0.79019 0.13126 0.87581 0.83229 0.79638 0.07903 0.14971 0.16092 1.17431 0.81412 0.72950 0.68159 0.80726 0.89948 0.93855 0.04157 0.18620 0.20906 1.17424 0.81430 0.72391 0.70796 0.91444 0.92045 0.87760 0.19809 0.20249 0.16153 1.17424 0.81430 0.72390 0.70798 0.93793 0.89857 0.87621 0.23696 0.17302 0.15167 1.17442 0.81396 0.75665 0.40247 0.87282 0.91290 0.79151 -0.06170 -0.23477 0.12311 1.17439 0.81406 0.75115 0.55698 0.88002 0.93451 0.79703 0.11288 0.22370 0.20378 1.17438 0.81401 0.75129 0.55650 0.89986 0.91617 0.79681 0.16232 0.07900 0.22902 1.17442 0.81415 0.75546 0.52010 0.88943 0.91728 0.79537 0.15130 -0.01849 0.22170 1.17442 0.81414 0.75474 0.52508 0.87556 0.93771 0.78952 0.01828 0.15786 0.18211 1.17442 0.81417 0.75501 0.53457 0.88853 0.91686 0.79641 0.13325 0.02448 0.20798 0.51218 0.27280 0.51192 0.27397 0.51203 0.27527 0.51227 0.27635 0.51474 0.25354 0.50935 0.24884 0.50917 0.25879 0.51597 0.27559 0.51939 0.28124 0.48237 0.17351 0.51153 0.28726 0.51256 0.26645 0.50627 0.23131 0.50966 0.27889 0.51115 0.26954 0.50965 0.27900 0.51112 0.26864 0.50632 0.23139 0.51614 0.24995 0.51288 0.22740 0.51622 0.25862 0.51640 0.25985 0.51599 0.25654 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 O O 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 H H H -0.225221 -0.259458 -0.218280 -0.090796 -0.407858 0.219303 -0.437586 -0.430029 -0.390462 -0.387008 0.112103 -0.023813 0.195595 -0.481638 -0.694999 -0.694776 0.448623 -0.448487 -0.379365 -0.220726 -0.229421 -0.245674 0.215022 0.214105 0.212697 0.211389 0.231723 0.241809 0.232037 0.208439 0.199369 0.344121 0.201206 0.220988 0.262422 0.211443 0.219313 0.211346 0.220248 0.262286 0.233907 0.259724 0.225164 0.223751 0.227464 0.00000 -8.24676709e-01 -5.96763472e-01 4.09643977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0961 -1.5168 1.0412 2.7890 -147.2353 -129.0367 -128.9749 0.0514 6.8182 0.4407 -12.1530 6.0456 6.1074 0.0514 6.8182 0.4407 -182.4987 -26.2844 1.9314 -10.9044 39.9254 -19.9665 3.7832 13.0289 1.9606 -11.9784 -9975.1471 -1849.2033 -774.9166 361.2204 254.1047 129.0121 -5.4234 -130.4731 3.7950 -1644.7427 -1708.3485 -436.5261 -40.9626 -30.6467 52.2616 0 -975.0716843 9.448E-9 5.432E-5 -9.0354724,4.4947781,4.5406943,0.0382471,5.0691815,0.3276217 C01 [X(C17H23N3O2)] -0.8246767 -0.5967635 0.409644 @ -0.000149706 0.000153490 -0.000025809 0.000225147 -0.000089922 -0.000036151 -0.000028472 -0.000001589 0.000015661 0.000024535 -0.000159802 -0.000023701 0.000032180 -0.000052586 -0.000027820 0.000105492 -0.000030333 -0.000031094 -0.000074900 0.000014488 0.000003584 -0.000078438 0.000031204 0.000016946 0.000075597 0.000026940 -0.000074904 0.000091644 0.000059616 0.000041824 0.000116645 -0.000185090 0.000073160 0.000030016 0.000025063 -0.000025248 -0.000271277 0.000136648 0.000039530 -0.000161138 0.000079458 0.000001262 0.000043485 0.000002017 0.000035412 0.000025865 -0.000019528 -0.000042965 0.000065895 -0.000010699 0.000024060 -0.000044601 -0.000023317 -0.000019129 -0.000016639 0.000023034 -0.000000415 0.000019481 0.000013947 0.000018825 -0.000014535 0.000009640 -0.000003234 0.000020658 -0.000015162 0.000013180 0.000013288 -0.000002036 0.000006325 -0.000012101 0.000012964 0.000004661 -0.000009758 0.000010027 -0.000007269 0.000020579 -0.000005248 -0.000014817 -0.000002822 -0.000005873 -0.000010198 0.000005301 0.000014441 0.000002910 -0.000006435 0.000005509 -0.000029384 -0.000007596 -0.000006084 0.000011060 -0.000017305 -0.000014261 0.000012758 -0.000029549 -0.000005646 0.000004170 0.000022924 -0.000001376 -0.000002992 0.000018013 -0.000004214 0.000010186 -0.000015260 0.000002158 -0.000005343 -0.000007026 0.000017050 -0.000007693 -0.000003782 -0.000005087 -0.000019383 -0.000006320 0.000018734 0.000007672 0.000002446 -0.000003023 0.000020727 -0.000017508 0.000002004 0.000009393 0.000002797 -0.000012614 0.000005944 -0.000008507 -0.000010624 0.000002770 0.000008405 -0.000009167 0.000008170 0.000005490 0.000011463 0.000007493 0.000007793 0.000003386 0.000009868 278.20079999999984 AuxInfo=1/0/N:15,16,22,20,21,18,19,7,8,9,10,14,12,17,11,13,6,5,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,21.1,22.1/rA:45O1O1NNNCCCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s1s5s6;s3;s2s3s5;s4;s12;s12;s14;s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s12;s5;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000272003 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:15,16,22,20,21,18,19,7,8,9,10,14,12,17,11,13,6,5,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,21.1,22.1/rA:45O1O1NNNCCCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s1s5s6;s3;s2s3s5;s4;s12;s12;s14;s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s12;s5;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23829.inp" -scrdir="/scratch/" chk=000272003-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 000272003 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 16 16 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000224 0.000053 0.077283 0.023851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.099937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1824.8315816046 266 620 266 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 278.20079999999984 AuxInfo=1/0/N:15,16,22,20,21,18,19,7,8,9,10,14,12,17,11,13,6,5,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,21.1,22.1/rA:45O1O1NNNCCCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s1s5s6;s3;s2s3s5;s4;s12;s12;s14;s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s12;s5;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710220 0.000000 3.599608 2.390321 0.000000 3.795784 6.591902 4.311765 0.000000 2.365338 2.389039 2.251193 5.081643 0.000000 2.526253 3.628571 1.495473 2.970141 2.357980 0.000000 3.165712 4.643408 2.526459 2.487097 3.469671 1.558160 0.000000 3.160864 4.645845 2.525364 2.485689 3.470797 1.558185 2.545891 0.000000 3.225751 6.016271 3.896397 1.486062 4.438351 2.577238 1.540907 2.933469 0.000000 3.219838 6.018604 3.896732 1.484778 4.438927 2.577973 2.934500 1.542100 2.447880 0.000000 1.258097 3.558492 2.367091 3.799358 1.391655 1.555018 2.567413 2.565980 3.207464 3.205854 0.000000 5.018292 3.007563 1.487954 4.860432 3.689559 2.635459 3.215782 3.216106 4.618458 4.620320 3.820051 0.000000 3.572723 1.258513 1.384800 5.370618 1.436346 2.400479 3.504708 3.506236 4.807447 4.808969 2.363181 2.525702 0.000000 4.696486 8.025257 5.782321 1.483651 6.354829 4.397129 3.820222 3.818252 2.465960 2.463052 5.001381 6.331444 6.787462 0.000000 5.889807 3.225409 2.503883 5.858313 4.367980 3.685836 4.594093 3.819161 5.881090 5.323205 4.696237 1.547215 3.122172 7.295179 0.000000 5.889545 3.226645 2.504348 5.852983 4.367129 3.682477 3.812570 4.591572 5.314805 5.878769 4.694813 1.547142 3.122288 7.289909 2.566214 0.000000 5.879471 8.920997 6.625021 2.511776 7.410105 5.351890 4.399087 4.968036 3.075350 3.819062 6.103126 6.972526 7.719106 1.526366 8.056567 7.709284 0.000000 6.637952 10.030588 7.811653 3.738688 8.375040 6.489970 5.456396 6.221948 4.029449 4.983170 7.044330 8.249220 8.817465 2.556233 9.396078 8.896877 1.416314 0.000000 6.589449 8.921829 6.571262 2.968774 7.748146 5.517261 4.465088 5.150242 3.507692 4.318366 6.555811 6.614754 7.798893 2.557524 7.683030 7.231249 1.418223 2.440562 0.000000 7.888375 11.022763 8.794278 4.908109 9.503548 7.568746 6.383706 7.378405 5.082706 6.244859 8.219889 9.086367 9.849006 3.859448 10.279581 9.578113 2.460222 1.414391 2.823370 0.000000 7.843334 10.018338 7.707482 4.345707 8.950678 6.747619 5.554057 6.495308 4.674522 5.724414 7.800283 7.626847 8.942763 3.857467 8.735353 8.047738 2.458221 2.820324 1.412044 2.444377 0.000000 8.428460 11.021209 8.752271 5.156932 9.766965 7.685052 6.429958 7.499832 5.356555 6.559808 8.559161 8.813816 9.909540 4.371921 9.987437 9.197912 2.846273 2.450093 2.451630 1.413595 1.415581 0.000000 4.217157 4.924205 2.707478 2.747240 4.230745 2.171161 1.106793 2.839382 2.162663 3.355764 3.498057 2.837824 3.914843 4.074241 4.247261 3.333418 4.410585 5.575541 4.122807 6.346442 5.110562 6.151370 0.000000 3.307902 4.490241 2.808296 3.444611 3.379086 2.195404 1.105889 3.506389 2.183601 3.926460 2.729137 3.569729 3.465986 4.637396 5.040494 3.770564 5.077248 5.960222 5.165814 6.795263 6.104153 6.862914 1.789149 0.000000 3.301852 4.493931 2.805885 3.443686 3.381700 2.195714 3.506721 1.105967 3.926693 2.185122 2.728079 3.568738 3.468296 4.635680 3.775526 5.038608 5.906873 7.128143 6.159723 8.341036 7.525715 8.518483 3.857203 4.349305 0.000000 4.212797 4.928028 2.706916 2.742722 4.232370 2.170407 2.836768 1.106858 3.350901 2.163150 3.496796 2.838796 3.917307 4.069330 3.343065 4.244607 5.004068 6.361933 4.889983 7.393558 6.167422 7.314829 2.682602 3.855202 1.790155 0.000000 4.194646 6.780833 4.682296 2.112114 5.344877 3.519782 2.167665 3.925531 1.104520 3.394283 4.194030 5.215017 5.628795 2.645776 6.570757 5.684267 2.659108 3.451951 2.957202 4.297492 3.905365 4.491938 2.450744 2.522063 4.966373 4.156393 0.000000 2.560889 6.142598 4.281038 2.158074 4.232119 2.889402 2.188345 3.358786 1.115739 2.735560 2.937385 5.268346 4.920144 2.790504 6.492953 5.962652 3.574698 4.253400 4.318747 5.405279 5.452399 5.924098 3.089595 2.497168 4.163945 4.046384 1.794297 0.000000 2.551676 6.139309 4.277095 2.163588 4.227955 2.887353 3.361108 2.185269 2.742171 1.115663 2.932154 5.266148 4.916510 2.796708 5.964837 6.487852 4.265324 5.209929 5.033031 6.561276 6.418293 7.081575 4.051631 4.164562 2.492618 3.087118 3.741823 2.555939 0.000000 4.188598 6.783080 4.681649 2.113434 5.345633 3.520638 3.928044 2.167654 3.396987 1.106503 4.192601 5.215985 5.630084 2.645081 5.691771 6.568502 3.989023 5.170300 4.435234 6.414366 5.834855 6.698074 4.162733 4.968014 2.520875 2.450427 4.211067 3.737476 1.795567 0.000000 5.152656 4.050819 2.078409 4.161369 4.306754 2.627952 2.884477 2.882197 4.105878 4.106352 4.082283 1.106876 3.377566 5.581948 2.166881 2.166925 6.114789 7.433663 5.643619 8.219153 6.637673 7.874467 2.229821 3.480034 3.475287 2.226347 4.612674 4.928382 4.926107 4.611561 0.000000 2.725501 2.696999 3.220570 5.941171 1.020395 3.351063 4.387147 4.388641 5.252084 5.252704 2.144607 4.605384 2.156456 7.132109 5.162655 5.162130 8.221384 9.104947 8.647132 10.255584 9.846277 10.597181 5.200400 4.171680 4.175184 5.202537 6.140518 4.886371 4.882162 6.141529 5.294163 0.000000 4.388926 8.266986 6.176376 2.167755 6.355192 4.706542 4.194610 4.275773 2.724864 2.842640 4.964973 6.935767 7.009547 1.119438 7.927891 7.877972 2.169267 2.639907 3.456781 4.049101 4.621385 4.862208 4.689451 4.857942 4.978833 4.763481 2.955896 2.583070 2.722169 3.145326 6.309205 7.012660 0.000000 5.258181 8.480623 6.229052 2.094449 6.870833 4.897513 4.580622 3.979942 3.393483 2.563703 5.542834 6.698814 7.260642 1.109164 7.467807 7.800876 2.159016 3.129668 2.980285 4.365721 4.258070 4.824373 4.747405 5.504886 4.639889 4.134428 3.685914 3.727714 2.964740 2.259161 5.909580 7.652425 1.784549 0.000000 6.078841 2.587162 2.791912 6.650026 4.217599 4.153009 5.182024 4.485966 6.539990 6.026417 4.859462 2.189881 2.891917 8.107649 1.102935 2.833419 8.933188 10.237243 8.638284 11.156826 9.704428 10.919708 4.984801 5.463622 4.282604 4.215324 7.271751 7.024709 6.522332 6.461265 3.088162 4.846332 8.645860 8.319319 0.000000 6.901956 4.145222 3.455703 6.448807 5.434507 4.578489 5.276089 4.614910 6.540871 6.043047 5.716297 2.186838 4.150186 7.843812 1.105132 2.798191 8.466971 9.832115 7.920960 10.612340 8.864752 10.180376 4.727444 5.734085 4.657119 3.932504 7.117538 7.266829 6.797837 6.312725 2.510973 6.235922 8.579538 7.974000 1.792330 0.000000 5.670432 3.719445 2.754311 5.537334 4.419742 3.607760 4.707478 3.320625 5.798802 4.789263 4.581575 2.200137 3.416570 6.910141 1.104825 3.528190 7.805114 9.167045 7.524223 10.133252 8.669773 9.915694 4.454902 5.332632 3.066718 2.849317 6.589673 6.373605 5.423834 5.001424 2.506305 5.215677 7.535060 6.942243 1.792799 1.791993 0.000000 6.902813 4.143658 3.456214 6.447168 5.433384 4.577233 4.612091 5.275624 6.038290 6.541601 5.715860 2.186897 4.149138 7.842392 2.796040 1.105123 8.140217 9.358804 7.486506 9.936615 8.190428 9.409162 3.927574 4.655895 5.732963 4.727124 6.309293 6.798374 7.264564 7.118108 2.513087 6.234628 8.536559 8.291087 3.166384 2.572881 3.803530 0.000000 5.673157 3.725586 2.757592 5.527392 4.422568 3.603835 3.311411 4.702002 4.777172 5.792395 4.582404 2.200240 3.420855 6.900126 3.528194 1.104763 7.180980 8.273339 6.715330 8.882896 7.446368 8.512101 2.833854 3.061469 5.328967 4.447082 4.989982 5.420046 6.366889 6.583184 2.504687 5.219458 7.445434 7.540120 3.851852 3.803674 4.375153 1.791683 0.000000 6.074531 2.586437 2.789577 6.642455 4.212852 4.146729 4.475028 5.178982 6.014275 6.536243 4.854161 2.189336 2.888786 8.099973 2.835131 1.102830 8.607710 9.762029 8.222913 10.488450 9.066653 10.174720 4.202354 4.270939 5.462315 4.983193 6.449536 6.516345 7.016832 7.268982 3.087775 4.841905 8.595310 8.627334 2.656355 3.172941 3.851735 1.792258 1.792947 0.000000 6.445895 10.245571 8.119860 4.046674 8.398197 6.714136 5.798919 6.455538 4.281719 5.105282 7.038065 8.728132 9.008462 2.757184 9.861606 9.434820 2.177603 1.097529 3.435854 2.178725 3.917828 3.442687 6.107163 6.253237 7.270966 6.763318 3.858816 4.223638 5.098268 5.312780 7.994496 9.038551 2.383279 3.299358 10.641021 10.393060 9.581554 9.991608 8.818007 10.229638 0.000000 6.334265 8.205916 5.831719 2.657082 7.229519 4.910396 3.997986 4.451582 3.345390 3.858723 6.120222 5.729910 7.127655 2.737704 6.713152 6.412405 2.165466 3.426079 1.095893 3.919083 2.188844 3.451065 3.483223 4.818574 5.455694 4.018425 3.022970 4.317991 4.748581 3.937724 4.708936 8.179886 3.792163 3.024661 7.705052 6.896634 6.547898 6.607582 6.009464 7.433715 4.330516 0.000000 8.586593 11.915026 9.737911 5.854751 10.308743 8.481618 7.285092 8.337903 5.944076 7.151646 9.017773 10.093118 10.735723 4.733344 11.314619 10.549745 3.450029 2.178565 3.919399 1.096047 3.439577 2.179692 7.319089 7.613966 9.278288 8.417829 5.147548 6.127841 7.359544 7.330600 9.255951 11.007333 4.730203 5.223374 12.167972 11.672314 11.171981 10.934508 9.811917 11.432091 2.505357 5.015060 0.000000 8.517150 10.221549 7.937598 5.005689 9.392193 7.148083 5.959328 6.912669 5.319119 6.333260 8.333075 7.652247 9.222613 4.732861 8.710413 7.962306 3.449214 3.916637 2.176848 3.438404 1.096319 2.179927 5.332583 6.494619 7.946042 6.429326 4.562268 6.205643 7.135170 6.414704 6.628944 10.326001 5.588016 5.064554 9.708669 8.704924 8.714462 7.958564 7.390933 9.018366 5.014136 2.523636 4.346731 0.000000 9.455111 11.912481 9.670205 6.222834 10.737644 8.665368 7.357233 8.527592 6.357424 7.635660 9.562510 9.653518 10.834286 5.467785 10.838772 9.930054 3.942209 3.444267 3.445307 2.181314 2.183688 1.095937 7.016773 7.721705 9.559739 8.293690 5.435248 6.928619 8.171450 7.767382 8.706400 11.568498 5.937398 5.896000 11.778778 10.966178 10.818414 10.070754 9.209376 10.916511 4.348709 4.359980 2.513731 2.514019 0.000000 C17H23N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:15,16,22,20,21,18,19,7,8,9,10,14,12,17,11,13,6,5,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,16.3,21.1,22.1/rA:45O1O1NNNCCCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s1s5s6;s3;s2s3s5;s4;s12;s12;s14;s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s12;s5;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5927431 0.1346443 0.1215633 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= 15931 NPrTT= 80731 LenC2= 13756 LenP2D= 43493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.02D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -974.590759123597 -974.377920277985 0.212838845613 -974.889406318060 -0.511486040075 -974.997899240486 -0.108492922426 -975.038949642019 -0.041050401533 -975.070289832589 -0.031340190571 -975.071433205688 -0.001143373098 -975.071555127674 -0.000121921987 -975.071583606235 -0.000028478561 -975.071717376123 -0.000133769887 -975.071714470308 0.000002905815 -975.071718120314 -0.000003650006 -975.071718124123 -0.000000003809 -975.071718187531 -0.000000063407 -975.071718193425 -0.000000005894 -975.071718193616 -0.000000000191 -975.071718193745 -0.000000000129 -975.071718193689 0.000000000056 -975.071718194 18 9.702118259120e+02 -5.920026865058e+03 2.149911739348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063480. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.44D+02 7.60D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.57D+02 3.13D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.61D-01 6.35D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.52D-04 1.33D-03. 81 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.49D-08 1.50D-05. 7 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.35D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.12D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 631 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.629 -4.220 202.162 -14.337 0.372 147.004 414.273 -19.598 387.964 -29.150 7.674 250.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4980.300S 2018-03-15T05:24:43.000+01:00 -18.76052 -18.74569 -14.05144 -14.03956 -13.99493 -10.03670 -10.02405 -9.97601 -9.95578 -9.92676 -9.92440 -9.91955 -9.91548 -9.91396 -9.91329 -9.90641 -9.90575 -9.90533 -9.90442 -9.90025 -9.88910 -9.88885 -0.98739 -0.96136 -0.89937 -0.85170 -0.84099 -0.77537 -0.74693 -0.71242 -0.69610 -0.68896 -0.67221 -0.63614 -0.62451 -0.60756 -0.59366 -0.58168 -0.56092 -0.54453 -0.52385 -0.51872 -0.50272 -0.48891 -0.46095 -0.44527 -0.43808 -0.43174 -0.42469 -0.41366 -0.40487 -0.40138 -0.40014 -0.39097 -0.38313 -0.37661 -0.37447 -0.37056 -0.36673 -0.36022 -0.35733 -0.34885 -0.34472 -0.34013 -0.33446 -0.33027 -0.31872 -0.31668 -0.31394 -0.31026 -0.30394 -0.29962 -0.29647 -0.29013 -0.24966 -0.23703 -0.22529 -0.21955 -0.21452 -0.21394 -0.17141 -0.05970 -0.03870 -0.03699 0.00472 0.05276 0.06044 0.06642 0.08316 0.09115 0.09378 0.09590 0.10223 0.10291 0.10568 0.10862 0.11967 0.12160 0.12593 0.13011 0.13132 0.13392 0.14030 0.14205 0.14777 0.14842 0.15578 0.15826 0.16398 0.17046 0.17245 0.17694 0.17991 0.18555 0.18860 0.19359 0.20136 0.20457 0.20638 0.20907 0.21431 0.21716 0.22347 0.23031 0.23583 0.24354 0.25015 0.26568 0.26831 0.26883 0.27752 0.27921 0.28813 0.29362 0.30012 0.30519 0.31410 0.31990 0.32347 0.32825 0.33224 0.33813 0.34466 0.34806 0.35476 0.35798 0.36480 0.36743 0.36943 0.37433 0.38163 0.39313 0.39569 0.39976 0.40548 0.40907 0.41265 0.42022 0.42488 0.42555 0.43861 0.44268 0.45683 0.46764 0.47893 0.48797 0.49547 0.49782 0.51247 0.51678 0.52262 0.52958 0.53218 0.54295 0.56772 0.58299 0.59952 0.60623 0.61158 0.62237 0.63194 0.64998 0.65927 0.66815 0.71746 0.72416 0.72953 0.74784 0.74940 0.76404 0.78476 0.80440 0.80865 0.82541 0.84774 0.85161 0.85390 0.86918 0.88557 0.89930 0.90600 0.91197 0.91500 0.93090 0.94997 0.95653 0.97630 0.98475 0.99290 1.00192 1.01283 1.02138 1.03541 1.04608 1.06693 1.07109 1.07539 1.09926 1.10487 1.11720 1.12510 1.14191 1.15968 1.16886 1.17377 1.18612 1.19585 1.19808 1.20582 1.23551 1.24243 1.25975 1.27554 1.30687 1.34094 1.38318 1.39859 1.44840 1.49183 1.50209 1.53150 1.61980 1.71041 1.74621 22.32904 22.37539 22.44025 22.50741 22.52714 22.54654 22.55862 22.58668 22.61104 22.63049 22.64497 22.64559 22.66087 22.67320 22.68020 22.69485 22.77851 31.46521 31.53820 31.55836 41.55527 41.56778 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 O O 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 H H H -0.225271 -0.259476 -0.218398 -0.090780 -0.407876 0.219242 -0.437535 -0.429982 -0.390625 -0.387000 0.112226 -0.023696 0.195617 -0.481537 -0.695034 -0.694798 0.448674 -0.448510 -0.379416 -0.220714 -0.229430 -0.245674 0.215033 0.214136 0.212688 0.211385 0.231737 0.241850 0.232027 0.208448 0.199355 0.344119 0.201173 0.220956 0.262427 0.211448 0.219321 0.211349 0.220254 0.262285 0.233914 0.259719 0.225156 0.223753 0.227462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N C C C C C C C C C C C C C C C C C -0.225271 -0.259476 -0.218398 -0.090780 -0.063758 0.219242 -0.008366 -0.005909 0.082961 0.053474 0.112226 0.175659 0.195617 -0.059408 -0.001837 -0.000910 0.448674 -0.214596 -0.119697 0.004442 -0.005677 -0.018212 0.00000 7.91568362e-01 6.27050553e-01 4.29404960e-01 2.56629340e+02 -4.22041698e+00 2.02162206e+02 -1.43367282e+01 3.71753408e-01 1.47004319e+02 0.0003 0.0005 0.0006 3.3764 5.1560 8.9374 26.3169 29.3402 39.1648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2088 29.2844 39.1016 54.3116 64.0990 84.3015 119.1473 154.8818 167.7326 175.4497 192.6798 207.6782 212.9898 225.5324 248.9192 268.7330 278.8118 299.6565 307.5808 337.2210 364.1489 371.1743 394.7167 406.5712 440.8555 444.7353 464.4740 501.6539 525.7508 567.9967 599.8378 603.9981 617.5483 641.3681 667.1032 700.7569 704.5443 706.5226 736.8227 739.8061 776.2938 807.4244 812.5870 825.9858 860.5604 896.1853 913.1462 924.5570 926.2575 938.1740 943.9381 983.2717 987.6938 989.9185 995.1707 1007.2503 1020.5405 1026.6307 1028.1597 1048.2880 1076.7030 1106.7269 1123.5054 1125.9335 1130.9464 1143.3481 1159.9999 1163.2731 1169.8842 1180.4825 1188.9886 1200.2273 1211.1723 1224.5791 1235.7663 1270.7773 1295.0886 1305.2117 1307.2872 1310.0512 1314.8443 1322.6830 1323.5567 1342.8936 1352.6197 1367.5645 1378.2996 1381.8336 1387.1275 1397.1765 1402.0180 1440.6414 1444.9657 1457.1631 1459.4645 1462.1528 1472.6954 1473.3910 1479.8818 1482.6595 1486.6154 1496.9155 1594.3436 1614.6725 1661.1823 1691.3272 2859.8925 2905.3862 2909.9806 2986.2125 2986.6488 2989.5939 2990.3281 2993.5777 3005.4984 3023.4040 3043.1385 3056.3735 3059.5762 3080.3726 3085.9382 3100.4272 3106.1587 3113.4999 3121.9621 3135.4153 3146.3647 3161.1504 3584.8172 4.7853 3.9099 4.5230 3.0928 6.4433 4.5517 3.3012 4.2052 4.3110 5.8198 3.8366 2.6443 1.2153 2.2677 1.4401 2.3493 2.4151 2.3756 3.8103 2.9095 2.9505 3.5391 2.9530 2.8542 2.8940 3.6372 3.1304 3.9660 3.0965 3.2968 5.3687 5.3626 6.2956 1.1689 3.9471 8.0870 2.6851 2.4941 4.4010 1.8686 2.7619 3.4883 1.6385 3.5745 1.2477 2.2814 1.5259 1.2162 2.5685 1.9879 1.4355 1.3911 2.3291 5.4785 1.4421 1.7633 2.3242 2.0941 1.6181 2.2941 1.6246 2.6805 3.5522 3.6981 2.4829 2.3688 2.7910 2.4609 1.0615 1.1119 1.0868 2.3767 2.4772 1.4625 2.1111 1.4916 1.5293 1.3927 1.7066 2.5100 1.3935 2.0235 1.5051 1.3653 1.4287 1.4074 1.2079 3.0052 1.6423 1.4220 1.6193 2.1009 1.0860 1.1020 1.0425 1.1097 1.1261 1.0495 1.0509 1.9125 1.1484 1.0556 6.1589 6.1437 7.5881 10.2331 1.0701 1.0697 1.0687 1.0827 1.0396 1.0367 1.0598 1.0605 1.0837 1.0900 1.0903 1.1030 1.1031 1.1002 1.0996 1.1008 1.1000 1.0868 1.0863 1.0913 1.0956 1.1014 1.0802 0.0019 0.0020 0.0041 0.0054 0.0156 0.0191 0.0276 0.0594 0.0715 0.1056 0.0839 0.0672 0.0325 0.0680 0.0526 0.1000 0.1106 0.1257 0.2124 0.1949 0.2305 0.2873 0.2711 0.2780 0.3314 0.4239 0.3979 0.5880 0.5043 0.6267 1.1381 1.1526 1.4146 0.2833 1.0349 2.3398 0.7853 0.7335 1.4078 0.6026 0.9806 1.3399 0.6374 1.4369 0.5444 1.0796 0.7496 0.6125 1.2984 1.0309 0.7536 0.7924 1.3387 3.1631 0.8415 1.0540 1.4262 1.3004 1.0078 1.4853 1.1096 1.9344 2.6418 2.7622 1.8711 1.8245 2.2127 1.9620 0.8560 0.9129 0.9053 2.0172 2.1410 1.2921 1.8994 1.4191 1.5113 1.3979 1.7184 2.5381 1.4194 2.0858 1.5534 1.4506 1.5401 1.5508 1.3520 3.3809 1.8618 1.6355 1.8754 2.5690 1.3360 1.3786 1.3083 1.3978 1.4389 1.3424 1.3560 2.4770 1.4953 1.3936 9.2239 9.4373 12.3373 17.2470 5.1569 5.3199 5.3320 5.6887 5.4637 5.4593 5.5837 5.5993 5.7673 5.8702 5.9490 6.0706 6.0837 6.1509 6.1694 6.2342 6.2528 6.2072 6.2379 6.3212 6.3902 6.4847 8.1789 0.3082 0.1074 0.2784 0.1269 0.0797 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