Gaussian 09 GINC-KIMIK2022 CBGUSER 000256855 EM64L-G09RevD.01 23-Feb-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 338.2542999999998 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,27,22,25,26,19,20,23,24,17,18,6,7,21,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:56O1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8;s9;s1s3s4;s10;s11;s4;s2s4s5;s15;s15;s17;s18;s5;s19s20;s21;s21;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s18;s5;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27572.inp" -scrdir="/scratch/" chk=000256855.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 000256855 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 R53 R54 R55 R56 R57 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 12 16 6 7 12 12 15 16 16 21 48 8 28 29 9 30 31 10 32 33 11 34 35 13 36 37 14 38 39 40 41 42 43 44 45 17 18 19 46 20 47 22 49 22 50 23 24 51 25 52 26 53 27 54 27 55 56 1.2287 1.2151 1.4898 1.4944 1.384 1.4597 1.4508 1.457 1.4003 1.4331 1.0427 1.5358 1.1161 1.1137 1.5359 1.1139 1.1168 1.5325 1.1091 1.1096 1.5342 1.1062 1.1098 1.5262 1.1088 1.1097 1.5265 1.1088 1.1076 1.0959 1.0964 1.0956 1.0959 1.0961 1.0967 1.4047 1.4062 1.3961 1.0939 1.3964 1.0892 1.3989 1.09 1.3988 1.0897 1.4118 1.4045 1.0881 1.3942 1.0879 1.3962 1.0944 1.3995 1.0897 1.3979 1.0901 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 A98 A99 6 6 7 12 12 15 16 16 21 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 13 13 36 9 9 9 14 14 38 1 1 3 10 10 10 40 40 41 11 11 11 43 43 44 4 4 17 2 2 4 15 15 19 15 15 20 17 17 22 18 18 22 5 5 23 19 19 20 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 12 12 15 16 16 21 48 48 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 3 4 4 40 41 42 41 42 42 43 44 45 44 45 45 17 18 18 4 5 5 19 46 46 20 47 47 22 49 49 22 50 50 23 24 24 20 51 51 25 52 52 26 53 53 27 54 54 27 55 55 26 56 56 117.073 124.8665 116.8387 118.8638 121.5785 117.8909 124.6629 119.0256 116.3089 112.6642 108.0882 110.3609 109.432 109.8969 106.1707 111.629 108.1452 108.6064 111.0645 110.0604 107.1919 112.9877 108.3117 110.2866 109.7344 109.7391 105.4995 110.8317 110.6082 109.5816 110.0686 109.8752 105.7517 111.6674 109.7181 110.0373 109.9331 109.8519 105.4477 111.4735 109.8416 110.132 109.5678 109.6742 106.0028 122.1725 119.4915 118.3264 111.762 110.9777 111.8364 107.2284 107.4734 107.3186 111.7973 111.1664 111.6055 107.4112 107.3342 107.2848 119.9172 119.1479 120.9346 119.1338 125.4558 115.4006 119.0423 120.1368 120.7908 119.0592 120.7365 120.1992 120.535 119.4943 119.9704 120.4696 119.5695 119.9593 116.5338 122.9777 120.4884 119.9523 120.0214 120.0238 119.2506 120.7732 119.9761 119.1909 120.6943 120.1141 120.6022 119.5252 119.8726 120.7749 119.3037 119.9213 119.6928 120.1097 120.1974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 D135 D136 D137 D138 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 15 15 16 16 12 12 16 16 12 12 15 15 21 21 48 48 16 16 48 48 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 4 4 18 18 4 4 17 17 15 15 46 46 15 15 47 47 17 17 49 49 18 18 50 50 5 5 24 24 5 5 23 23 21 21 52 52 21 21 53 53 23 23 54 54 24 24 55 55 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 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 8 28 29 8 28 29 9 30 31 9 30 31 1 4 1 4 1 3 1 3 17 18 17 18 2 5 2 5 2 4 2 4 23 24 23 24 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 19 46 19 46 20 47 20 47 22 49 22 49 22 50 22 50 20 51 20 51 19 51 19 51 25 52 25 52 26 53 26 53 27 54 27 54 27 55 27 55 26 56 26 56 25 56 25 56 -59.0023 62.0394 177.7434 134.0665 -104.8918 10.8121 -81.4387 41.029 157.0389 86.5605 -150.9718 -34.9619 166.8529 -12.017 -0.106 -178.9759 118.6438 -62.4553 -46.3304 132.5706 141.6997 -38.4845 -52.7715 127.0444 -154.7918 24.131 40.0937 -140.9835 6.5252 -172.3197 -174.0959 7.0592 177.4313 -2.7005 -1.9628 177.9054 -70.5275 167.6867 52.6986 169.2009 47.4151 -67.5731 52.9849 -68.8009 176.211 177.9563 55.5903 -60.6155 57.1774 -65.1886 178.6057 -61.367 176.267 60.0612 -177.5683 60.2853 -55.3025 -56.5867 -178.733 65.6791 58.9029 -63.2434 -178.8313 -179.8847 58.4763 -57.9109 -57.205 -178.844 64.7688 58.8599 -62.7791 -179.1662 60.3671 -179.989 -60.1807 -177.6102 -57.9662 61.842 -62.005 57.6389 177.4472 60.3628 -179.6087 -59.8703 -177.8395 -57.811 61.9274 -61.8752 58.1533 177.8917 -179.5883 2.391 0.5992 -177.4216 179.3106 -1.5086 -0.8754 178.3054 0.1756 -179.6095 178.183 -1.6021 0.3801 179.9207 -178.8052 0.7353 -0.6635 179.9166 179.1206 -0.2994 0.3803 179.8003 -179.1585 0.2615 179.8761 -0.0363 0.0044 -179.9079 -179.9408 -0.2598 -0.0777 179.6034 0.0911 -179.9129 -179.9958 0.0001 0.0569 179.9603 -179.6261 0.2774 -0.1122 179.9811 179.8918 -0.0149 0.0371 179.9437 -179.8657 0.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 336 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 20176 LenP2D= 60608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.67D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00291 0.00314 0.00316 0.00374 0.00415 0.00419 0.00464 0.00570 0.00944 0.01104 0.01239 0.01387 0.01457 0.01553 0.01715 0.01782 0.01974 0.02004 0.02036 0.02057 0.02074 0.02080 0.02104 0.02105 0.02106 0.02112 0.02119 0.02121 0.02124 0.02125 0.02128 0.02136 0.02142 0.03238 0.03533 0.03547 0.03580 0.03641 0.03971 0.04723 0.04751 0.04821 0.04829 0.04846 0.05064 0.05299 0.05383 0.05504 0.05508 0.05531 0.05559 0.05823 0.08127 0.08317 0.08330 0.08739 0.09479 0.09673 0.12070 0.12198 0.12203 0.12387 0.12886 0.13367 0.15502 0.15889 0.15968 0.15983 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16007 0.16031 0.16069 0.20036 0.21620 0.21863 0.21929 0.21946 0.21995 0.22001 0.22020 0.22306 0.22649 0.22833 0.23052 0.23511 0.23556 0.24012 0.24490 0.24946 0.25007 0.25269 0.27903 0.28771 0.28973 0.29273 0.29340 0.29774 0.30119 0.30935 0.31941 0.32018 0.32142 0.32320 0.32597 0.32630 0.32690 0.32732 0.32764 0.32814 0.32845 0.32938 0.33017 0.33417 0.33863 0.34063 0.34091 0.34122 0.34139 0.34165 0.34328 0.34658 0.34680 0.34798 0.34827 0.34846 0.34876 0.34933 0.35051 0.35100 0.35187 0.36090 0.38171 0.40577 0.40921 0.41351 0.41408 0.41767 0.43476 0.44374 0.44780 0.45256 0.45411 0.45659 0.45977 0.45989 0.46329 0.47400 0.50576 0.55986 0.73048 0.81744 0.94856 RFO step: Lambda=-1.13381121D-07. 1 2 3 0.00187305 0.00000107 0.00000000 0.00000034 0.00000009 0.00000009 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 R52 R53 R54 R55 R56 R57 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 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0.00013 -0.00002 -0.00007 -0.00013 -0.00012 0.00008 0.00009 -0.00006 0.00001 -0.00002 0.00006 -0.00005 -0.00002 -0.00006 -0.00002 0.00009 0.00004 0.00001 -0.00004 -0.00003 0.00002 -0.00007 -0.00002 2.42804 2.38651 2.81961 2.81202 2.61484 2.71966 2.74912 2.77062 2.60651 2.68635 1.96396 2.91875 2.09857 2.07664 2.92183 2.08835 2.08364 2.91731 2.09589 2.09535 2.92059 2.09561 2.09112 2.91627 2.09377 2.09190 2.91741 2.09516 2.09704 2.09123 2.08859 2.09182 2.09071 2.08870 2.08990 2.67560 2.67748 2.66956 2.06374 2.66646 2.07048 2.67228 2.07027 2.67341 2.07026 2.68856 2.68541 2.07016 2.66210 2.07311 2.66851 2.06241 2.67397 2.07082 2.67131 2.07137 2.06981 2.04710 2.15716 2.02449 2.08520 2.13470 2.04200 2.22410 1.99875 2.05998 1.99908 1.88811 1.89262 1.90199 1.90754 1.87028 1.98027 1.88974 1.87409 1.92572 1.90340 1.88792 2.00353 1.86009 1.92632 1.90805 1.91476 1.84349 1.95192 1.92314 1.89578 1.90494 1.91355 1.87282 1.95974 1.90981 1.90978 1.91664 1.91657 1.84793 1.96455 1.90455 1.91205 1.91112 1.91091 1.85757 2.11376 2.11540 2.05397 1.93953 1.94235 1.94153 1.87966 1.87744 1.88040 1.93903 1.94419 1.93610 1.88117 1.87897 1.88170 2.11978 2.06640 2.09633 2.09252 2.19969 1.99098 2.08586 2.08686 2.11003 2.09406 2.08711 2.10189 2.10504 2.08323 2.09491 2.09747 2.08786 2.09773 2.03275 2.16363 2.08680 2.08746 2.09808 2.09760 2.10056 2.08655 2.09608 2.08281 2.08412 2.11622 2.10018 2.08533 2.09767 2.11655 2.07514 2.09149 2.07945 2.10105 2.10268 -0.90116 1.22374 -3.03659 2.60349 -1.55479 0.46807 -1.24025 0.90368 2.93838 1.56598 -2.57328 -0.53858 2.67381 -0.45662 -0.10900 3.04376 2.28079 -0.87198 -0.63393 2.49648 2.36710 -0.81382 -0.98951 2.11276 -2.87378 0.26921 0.48939 -2.65080 0.11354 -3.02956 -2.99883 0.14126 3.11338 -0.03073 -0.05834 3.08074 -1.04409 3.12403 1.13049 3.12180 1.00674 -0.98680 1.08321 -1.03185 -3.02540 -3.11749 1.04362 -1.00327 1.04172 -1.08034 -3.12724 -1.02958 3.13154 1.08465 3.12209 0.98917 -1.02829 -1.07249 3.07778 1.06032 0.94143 -1.19149 3.07424 -3.13866 1.01912 -1.00822 -1.00614 -3.13154 1.12431 1.04062 -1.08479 -3.11212 1.04348 3.13823 -1.04791 -3.11066 -1.01591 1.08113 -1.08546 1.00929 3.10633 1.05089 -3.13473 -1.03849 -3.11062 -1.01306 1.08319 -1.08020 1.01736 3.11361 3.10488 -0.00569 0.00327 -3.10729 -3.11810 0.00692 -0.01528 3.10974 0.00930 -3.12936 3.11944 -0.01922 0.01478 3.13898 -3.11009 0.01411 -0.00982 -3.14141 3.12883 -0.00277 -0.00229 3.12931 -3.12640 0.00520 3.14105 -0.00230 0.00186 -3.14150 3.13808 -0.01304 -0.00610 3.12597 0.00291 -3.14050 -3.13692 0.00287 0.00574 -3.14158 -3.12615 0.00972 -0.00333 3.14100 3.14008 0.00123 -0.00102 3.13784 -3.13684 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.007557 0.001873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.342914e-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 R52 R53 R54 R55 R56 R57 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 12 16 6 7 12 12 15 16 16 21 48 8 28 29 9 30 31 10 32 33 11 34 35 13 36 37 14 38 39 40 41 42 43 44 45 17 18 19 46 20 47 22 49 22 50 23 24 51 25 52 26 53 27 54 27 55 56 1.2848 1.2629 1.4921 1.488 1.3838 1.4392 1.4548 1.4661 1.3793 1.4215 1.0392 1.5444 1.1105 1.0989 1.5462 1.1051 1.1026 1.5438 1.1091 1.1088 1.5455 1.109 1.1066 1.5432 1.108 1.107 1.5438 1.1087 1.1097 1.1066 1.1052 1.107 1.1064 1.1053 1.1059 1.4159 1.4169 1.4127 1.0921 1.411 1.0957 1.4141 1.0955 1.4147 1.0955 1.4227 1.421 1.0955 1.4087 1.0971 1.4121 1.0914 1.415 1.0958 1.4136 1.0961 1.0953 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 A96 A97 A98 A99 6 6 7 12 12 15 16 16 21 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 13 13 36 9 9 9 14 14 38 1 1 3 10 10 10 40 40 41 11 11 11 43 43 44 4 4 17 2 2 4 15 15 19 15 15 20 17 17 22 18 18 22 5 5 23 19 19 20 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 12 12 15 16 16 21 48 48 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 3 4 4 40 41 42 41 42 42 43 44 45 44 45 45 17 18 18 4 5 5 19 46 46 20 47 47 22 49 49 22 50 50 23 24 24 20 51 51 25 52 52 26 53 53 27 54 54 27 55 55 26 56 56 117.2954 123.5809 115.9978 119.4622 122.3018 117.0176 127.4342 114.5244 118.0207 114.5198 108.1829 108.4391 108.9825 109.2968 107.1688 113.4699 108.2661 107.3765 110.3325 109.0611 108.1681 114.7745 106.5848 110.3768 109.3356 109.6995 105.6259 111.8363 110.1895 108.622 109.1421 109.6359 107.3071 112.2876 109.4084 109.4232 109.8175 109.8152 105.8857 112.5588 109.1218 109.5516 109.4997 109.4885 106.4327 121.1181 121.2068 117.6725 111.1245 111.2869 111.2432 107.6988 107.5673 107.741 111.0975 111.3924 110.9301 107.7836 107.6572 107.8147 121.4553 118.3961 120.1107 119.898 126.0238 114.0781 119.5096 119.5743 120.8916 119.9822 119.5828 120.428 120.6119 119.3576 120.0303 120.1758 119.6246 120.192 116.4667 123.9708 119.5623 119.602 120.2112 120.1844 120.3562 119.5501 120.0936 119.3364 119.4103 121.251 120.3305 119.4795 120.1899 121.271 118.8938 119.8344 119.1424 120.3829 120.4744 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 D135 D136 D137 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 15 15 16 16 12 12 16 16 12 12 15 15 21 21 48 48 16 16 48 48 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 4 4 18 18 4 4 17 17 15 15 46 46 15 15 47 47 17 17 49 49 18 18 50 50 5 5 24 24 5 5 23 23 21 21 52 52 21 21 53 53 23 23 54 54 24 24 55 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 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 8 28 29 8 28 29 9 30 31 9 30 31 1 4 1 4 1 3 1 3 17 18 17 18 2 5 2 5 2 4 2 4 23 24 23 24 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 19 46 19 46 20 47 20 47 22 49 22 49 22 50 22 50 20 51 20 51 19 51 19 51 25 52 25 52 26 53 26 53 27 54 27 54 27 55 27 55 26 56 26 56 25 56 25 -51.5343 70.2103 -173.8754 149.2895 -88.966 26.9484 -71.0323 51.8022 168.3753 89.7288 -147.4367 -30.8636 153.1589 -26.2615 -6.2634 174.3162 130.6638 -49.9164 -36.344 143.0759 135.6138 -46.6227 -56.7023 121.0611 -164.6574 15.4365 28.0355 -151.8707 6.5251 -173.5754 -171.7696 8.1298 178.3859 -1.7698 -3.3715 176.4728 -59.8242 178.9813 64.7495 178.8695 57.675 -56.5568 62.0497 -59.1447 -173.3766 -178.6224 59.7946 -57.4885 59.6894 -61.8935 -179.1766 -58.9861 179.431 62.1479 178.9368 56.7364 -58.8553 -61.3866 176.413 60.8213 54.0071 -68.1933 176.215 -179.828 58.3962 -57.7624 -57.6433 -179.4191 64.4223 59.6271 -62.1487 -178.3073 59.7617 179.7824 -60.0634 -178.2705 -58.2498 61.9044 -62.2234 57.7972 177.9515 60.2124 -179.6067 -59.4998 -178.2265 -58.0457 62.0613 -61.889 58.2919 178.3989 177.8941 -0.3227 0.1685 -178.0484 -178.6562 0.3878 -0.8616 178.1823 0.545 -179.2904 178.7378 -1.0976 0.845 179.8475 -178.1908 0.8116 -0.5625 -179.9931 179.2718 -0.1588 -0.1364 179.2944 -179.1331 0.2976 179.9593 -0.1392 0.1078 -179.9907 179.806 -0.74 -0.3542 179.0998 0.17 -179.9381 -179.731 0.161 0.3317 -179.9981 -179.1119 0.5582 -0.1961 179.9637 179.9128 0.0725 -0.0564 179.7837 -179.7235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:13,14,10,11,8,9,27,22,25,26,19,20,23,24,17,18,6,7,21,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:56O1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8;s9;s1s3s4;s10;s11;s4;s2s4s5;s15;s15;s17;s18;s5;s19s20;s21;s21;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s18;s5;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2112980 0.1267300 0.0860664 -10.03488 -10.03328 -9.95119 -9.94382 -9.93995 -9.93711 -9.90838 -9.90773 -9.90563 -9.90478 -9.90128 -9.90029 -9.89776 -9.89711 -9.89708 -9.89686 -9.89349 -9.89025 -9.88720 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-0.14203 0.22585 0.05229 -0.43847 -0.46841 -0.23000 -1.39734 0.29059 1.80417 -1.23425 0.59119 0.83829 -0.87554 -1.86784 -0.65933 -0.52958 0.44711 -0.39991 0.03301 0.69766 -0.22310 -1.26576 0.46782 1.24140 1.41065 0.14954 0.18433 0.50393 -2.10848 0.24911 0.37500 0.27157 0.01062 -0.11466 -0.05705 0.01990 -0.00511 0.00563 0.00221 0.00603 0.00594 0.14656 -0.01001 -0.07099 -0.00581 -0.00149 -0.00126 -0.00044 0.00388 -0.00201 0.00346 0.00043 -0.00601 -0.01221 -0.00038 -0.04293 -0.02248 -0.04169 0.01162 0.00706 0.00137 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 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.8581 4.4382 0.6265 4.5636 -151.2638 -159.2513 -158.2166 1.1819 4.2908 0.3457 4.9801 -3.0074 -1.9727 1.1819 4.2908 0.3457 165.5172 50.0310 -9.5600 1.6168 -20.9377 -25.6069 45.5056 4.1411 4.9855 -14.8522 -7222.4252 -8299.1426 -1395.8365 -935.5423 -804.0268 -883.1611 -401.3681 -910.2820 -265.9400 -2513.4511 -1387.6328 -1635.3003 -71.9024 -316.1560 -343.2557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:13,14,10,11,8,9,27,22,25,26,19,20,23,24,17,18,6,7,21,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:56O1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8;s9;s1s3s4;s10;s11;s4;s2s4s5;s15;s15;s17;s18;s5;s19s20;s21;s21;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s18;s5;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2137483 0.1220759 0.0837050 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= 311 311 311 311 311 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 20055 LenP2D= 60186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.25D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 310 310 311 311 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1168.27156867127 -1168.10953104512 0.162037626146 -1168.69645379471 -0.586922749587 -1168.77006368954 -0.073609894832 -1168.90119009978 -0.131126410242 -1168.91850918848 -0.017319088692 -1168.92004765389 -0.001538465414 -1168.92023473155 -0.000187077663 -1168.92029348335 -0.000058751797 -1168.92021367761 0.000079805742 -1168.92022481459 -0.000011136978 -1168.92022046904 0.000004345542 -1168.92022601111 -0.000005542063 -1168.92022615539 -0.000000144280 -1168.92022616061 -0.000000005229 -1168.92022616099 -0.000000000377 -1168.92022616104 -0.000000000047 -1168.92022616115 -0.000000000113 -1168.92022616 18 1.163788424043e+03 -7.680805004554e+03 2.868068712958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. 3.37608921e-01 1.74613530e+00 2.46491828e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 -0.033731121 -0.002706846 -0.060238580 0.012154119 -0.046555756 0.048142114 0.005995466 -0.003676066 0.003366754 0.001263919 0.010120666 -0.004132497 -0.001014992 0.001151317 -0.000370052 -0.007354997 -0.002950985 0.005071748 0.008139489 -0.004912806 -0.003297145 -0.000434921 0.000445833 0.003503397 -0.000581566 -0.002371743 -0.002286582 0.000758187 -0.002679832 -0.001819803 0.000932697 0.000837418 -0.001565992 0.026419615 -0.002243592 0.046867622 0.005075006 -0.000250629 -0.001482177 -0.004482784 0.003796769 -0.002170160 -0.017272502 0.001818303 0.001126815 -0.016870706 0.045341277 -0.051181588 -0.005568086 -0.004090618 0.008600588 -0.003461301 -0.000038742 -0.003909307 0.004331708 -0.005178025 0.008252879 0.007049783 0.003025915 -0.007734973 0.013411218 0.016902717 -0.002421174 0.011059606 -0.000675043 0.001897306 0.002149930 0.001755337 -0.000036011 0.008037656 -0.004151870 0.012768741 -0.007464904 0.000335658 -0.008469304 -0.001949181 -0.006196865 0.004947128 -0.007939837 -0.008097687 -0.000189026 0.002038277 -0.000403837 -0.002156376 -0.002801903 0.006235947 -0.006353606 -0.004713840 -0.004634607 -0.001781912 -0.001626028 -0.000956613 0.008171383 -0.000048467 -0.001305140 0.000258434 0.001229197 -0.000472486 0.002297800 0.001056557 0.002131749 0.001590312 0.002153222 0.001253993 -0.001293611 -0.000362384 0.001128870 0.001451297 -0.001155730 0.002261312 0.000192697 0.000334692 -0.000988910 0.000078695 0.000972646 0.000539167 0.001028364 0.000017422 0.000914010 0.006922142 0.005766912 -0.001353838 -0.002124545 -0.002505649 0.006187354 -0.003253209 -0.000116356 0.000625123 0.006746996 -0.002793740 0.005199039 -0.002667657 -0.002399931 -0.005243381 -0.002010117 0.000607828 0.002355594 -0.001698971 -0.002745523 0.001036225 -0.003118271 0.006774851 -0.002546375 0.010968046 0.001273958 -0.001433848 0.003347827 0.002711058 0.001376946 -0.002813520 0.005104099 -0.000127184 0.000900883 0.001176968 0.004803329 -0.003408918 -0.001514270 0.001322902 -0.003600785 -0.002843191 0.000159459 -0.003153778 0.000023991 -0.002701142 0.002733416 -0.004266167 -0.004117763 -0.000493738 0.060238580 0.011047619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1168.93693939978 -1168.93694161518 -0.000002215406 -1168.93738350052 -0.000441885332 -1168.93738925946 -0.000005758946 -1168.93738708190 0.000002177564 -1168.93739362720 -0.000006545296 -1168.93739421883 -0.000000591633 -1168.93739423935 -0.000000020524 -1168.93739423975 -0.000000000400 -1168.93739423991 -0.000000000156 -1168.93739423991 0.000000000000 -1168.93739424 11 1.162931717700e+03 -7.640295562593e+03 2.848228412788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. (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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41.552498 41.574330 29.117107 29.117081 22.045340 22.046618 22.043456 15.958530 15.958953 15.956279 15.957241 15.957723 15.957812 15.954208 15.955728 15.955932 15.955977 15.954154 15.957715 15.955953 15.954951 15.959042 15.957551 15.955887 15.956240 15.958382 15.954600 15.957575 15.957674 2.237228 2.493156 2.146885 2.181727 1.926067 1.549602 1.556872 1.377617 1.410967 1.675134 1.606939 1.551492 1.528434 1.600174 1.616282 1.628216 1.461346 1.658117 1.484972 1.532596 1.503730 1.519890 1.372001 1.309943 1.474183 1.303985 1.380248 1.231265 1.342069 1.369143 1.288775 1.076573 1.264680 1.056325 1.304574 1.376753 1.428698 1.496992 1.261822 1.199610 1.236333 1.160505 1.505893 1.447006 1.238165 1.580635 1.735414 1.219495 1.239078 1.126024 1.371303 1.141389 1.243945 1.163043 1.356590 1.432596 1.433932 1.308700 1.197338 1.380302 1.219195 1.069013 1.085180 1.450735 1.783535 1.555688 1.779935 2.040410 1.165566 2.136030 1.907073 1.553020 1.832153 1.613494 1.570211 1.374464 1.846740 2.086260 1.134898 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80.070487 105.844978 105.842836 1.162931717700D+03 PT14260.300S 2018-02-23T16:32:35.000+01:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13238 0.85931 0.96049 0.85470 1.08510 1.29306 1.05263 0.35986 0.42792 0.24444 1.13240 0.85927 0.96736 0.84288 1.17462 1.16661 1.08603 0.40363 0.32194 0.28815 1.15921 0.83107 0.82077 0.70184 1.14484 0.95065 0.97254 0.39456 0.05132 0.08161 1.15914 0.83103 0.80408 0.78579 0.95025 0.94721 1.19447 0.16777 0.16201 0.41109 1.15913 0.83112 0.81855 0.77203 1.03248 1.05145 1.03394 0.24947 0.29868 0.25275 1.17432 0.81414 0.72857 0.67594 0.92243 0.94517 0.76112 0.15646 0.15608 0.07105 1.17434 0.81418 0.73185 0.65753 0.88537 0.82044 0.91936 0.08656 0.08581 0.16984 1.17429 0.81420 0.72487 0.61429 0.86828 0.88105 0.91471 0.06017 0.12703 0.19323 1.17428 0.81423 0.72667 0.60202 0.85891 0.89930 0.90814 0.05505 0.14040 0.17505 1.17426 0.81424 0.72458 0.60190 0.85419 0.89871 0.91648 0.02891 0.09766 0.17677 1.17428 0.81429 0.72385 0.60499 0.87363 0.88269 0.90709 0.06327 0.13011 0.17171 1.17441 0.81419 0.78618 0.19687 0.81092 0.85484 0.84894 0.15343 0.12876 0.08723 1.17422 0.81432 0.72438 0.69049 0.90446 0.89709 0.92010 0.18853 0.18179 0.22564 1.17422 0.81434 0.72612 0.67636 0.87364 0.92492 0.92140 0.13654 0.23224 0.22802 1.17438 0.81397 0.76204 0.34363 0.79926 0.85397 0.92118 -0.12993 0.15208 -0.11198 1.17442 0.81422 0.78823 0.17092 0.83382 0.83070 0.84755 0.13545 0.09031 0.08891 1.17435 0.81399 0.75324 0.54467 0.94583 0.79745 0.88903 0.05887 0.20886 0.16615 1.17434 0.81399 0.75245 0.52931 0.92355 0.80939 0.90452 0.03583 0.23715 0.20021 1.17438 0.81410 0.75443 0.53161 0.92461 0.78919 0.90892 -0.02558 0.22417 0.13790 1.17438 0.81408 0.75479 0.51674 0.92803 0.79241 0.90321 0.05132 0.20254 0.07765 1.17440 0.81407 0.76787 0.29740 0.82677 0.83566 0.91252 -0.00439 -0.03298 -0.06695 1.17438 0.81414 0.75431 0.52680 0.94407 0.79076 0.88901 0.14037 0.19554 0.02657 1.17431 0.81410 0.74815 0.53981 0.87153 0.89334 0.87912 0.14812 0.21196 0.17940 1.17432 0.81408 0.75136 0.53597 0.89718 0.85730 0.88899 0.13694 0.07629 0.19340 1.17439 0.81413 0.75690 0.50070 0.87119 0.86633 0.88316 0.14240 0.04317 0.14756 1.17439 0.81408 0.75547 0.52591 0.86131 0.87919 0.87882 0.05576 0.15904 0.12925 1.17437 0.81416 0.75371 0.51274 0.87794 0.88024 0.86997 0.16810 0.14997 0.05967 0.51236 0.27147 0.50771 0.23374 0.51306 0.28443 0.50479 0.25122 0.51169 0.28482 0.51543 0.29348 0.51506 0.28743 0.51074 0.25646 0.51434 0.27523 0.51225 0.26984 0.51358 0.28184 0.51487 0.29176 0.51491 0.27488 0.51442 0.26335 0.51531 0.27689 0.51491 0.27047 0.51508 0.26355 0.51414 0.26618 0.50774 0.19762 0.51740 0.21584 0.46785 0.15966 0.51844 0.25000 0.51877 0.24901 0.51916 0.24791 0.51897 0.24453 0.50513 0.19030 0.51927 0.25413 0.51905 0.25333 0.52006 0.25033 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N N C C C C C C C C C C C C C C C C C C C C 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 H H H H H H -0.269888 -0.242903 -0.108414 -0.412825 -0.499608 -0.405285 -0.345274 -0.372118 -0.354068 -0.287695 -0.345912 0.144232 -0.721023 -0.707807 0.421403 0.225457 -0.352447 -0.380728 -0.233748 -0.215148 0.475629 -0.255939 -0.459847 -0.325844 -0.199921 -0.233227 -0.260867 0.216174 0.258549 0.202508 0.243988 0.203491 0.191092 0.197513 0.232800 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2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13247 0.85925 0.96214 0.88128 1.06968 1.28977 1.03471 0.35279 0.44665 0.29480 1.13250 0.85920 0.97095 0.86253 1.18448 1.12995 1.07294 0.40144 0.32210 0.33346 1.15921 0.83106 0.82099 0.70961 1.15227 0.94575 0.96901 0.39055 0.04829 0.08928 1.15915 0.83103 0.80577 0.78665 0.95762 0.95208 1.17863 0.17069 0.15518 0.40852 1.15909 0.83111 0.81990 0.76143 1.01871 1.05061 1.06672 0.21010 0.28008 0.28882 1.17431 0.81413 0.72944 0.67290 0.93263 0.94697 0.75470 0.16456 0.14327 0.06422 1.17432 0.81418 0.73270 0.65258 0.89451 0.82711 0.91392 0.10729 0.08343 0.16310 1.17430 0.81422 0.72437 0.62306 0.86848 0.88073 0.90904 0.07265 0.12782 0.18885 1.17429 0.81424 0.72609 0.60922 0.86357 0.89829 0.89785 0.07860 0.13429 0.15986 1.17428 0.81428 0.72385 0.61076 0.85737 0.89374 0.90867 0.06226 0.09999 0.16386 1.17430 0.81430 0.72331 0.61404 0.87210 0.88044 0.89931 0.07615 0.12399 0.16483 1.17446 0.81423 0.78494 0.20304 0.81175 0.84947 0.82913 0.13271 0.11392 0.09104 1.17426 0.81435 0.72342 0.69666 0.90338 0.88303 0.91463 0.19804 0.16797 0.22331 1.17426 0.81436 0.72480 0.68692 0.87102 0.91598 0.91342 0.14807 0.22550 0.22202 1.17439 0.81399 0.76001 0.36129 0.79204 0.84834 0.92480 -0.12727 0.16465 -0.13181 1.17447 0.81427 0.78824 0.16859 0.83495 0.82611 0.82876 0.14473 0.08032 0.10533 1.17438 0.81401 0.75523 0.53826 0.93745 0.78019 0.89714 0.06343 0.20691 0.17261 1.17438 0.81402 0.75324 0.54543 0.91791 0.79148 0.90727 0.03684 0.22744 0.18986 1.17441 0.81414 0.75469 0.53770 0.91418 0.77771 0.91381 -0.02062 0.23298 0.12846 1.17441 0.81412 0.75472 0.53142 0.92016 0.77944 0.90653 0.04742 0.22090 0.07040 1.17440 0.81412 0.76695 0.30748 0.83594 0.85049 0.88148 -0.02837 -0.07272 0.00373 1.17442 0.81417 0.75476 0.54192 0.93919 0.77446 0.88905 0.13568 0.20997 0.01579 1.17435 0.81411 0.74789 0.55475 0.87084 0.90368 0.85116 0.12985 0.20354 0.19606 1.17435 0.81410 0.75182 0.54529 0.90648 0.86275 0.85632 0.14665 0.06862 0.21233 1.17442 0.81416 0.75639 0.51369 0.87802 0.87709 0.84817 0.14331 0.01788 0.17540 1.17442 0.81412 0.75549 0.53339 0.86466 0.89470 0.84196 0.03312 0.15393 0.15128 1.17440 0.81419 0.75333 0.52721 0.88050 0.88821 0.83960 0.14954 0.12056 0.11136 0.51355 0.25909 0.51496 0.22728 0.51631 0.26652 0.50977 0.24446 0.51147 0.27951 0.51469 0.28686 0.51467 0.29270 0.51153 0.25509 0.51401 0.28336 0.51284 0.26734 0.51343 0.28180 0.51393 0.29621 0.51062 0.28123 0.51081 0.26882 0.51081 0.28452 0.51087 0.27923 0.51116 0.27007 0.51055 0.27256 0.51075 0.20587 0.51430 0.23516 0.46615 0.15513 0.51550 0.25542 0.51554 0.25535 0.51550 0.25352 0.51519 0.25077 0.50714 0.19186 0.51629 0.26042 0.51617 0.26100 0.51604 0.25827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N N C C C C C C C C C C C C C C C C C C C C 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 H H H H H H -0.323533 -0.269543 -0.116025 -0.405320 -0.486579 -0.397134 -0.363136 -0.383517 -0.356310 -0.309059 -0.342771 0.195299 -0.699049 -0.696360 0.419571 0.234240 -0.339610 -0.357880 -0.227456 -0.219520 0.466498 -0.249415 -0.446238 -0.338700 -0.198521 -0.217060 -0.258908 0.227353 0.257766 0.217168 0.245770 0.209019 0.198451 0.192629 0.233378 0.202626 0.219824 0.204765 0.189862 0.208149 0.220374 0.204672 0.209895 0.218774 0.216892 0.283378 0.250544 0.378721 0.229086 0.229119 0.230986 0.234037 0.300994 0.223291 0.222829 0.225686 0.00000 5.33047579e-01 1.96073044e+00 3.63877713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3549 4.9837 0.9249 5.2467 -150.3615 -162.2026 -158.4878 1.8215 3.9453 0.4127 6.6558 -5.1853 -1.4705 1.8215 3.9453 0.4127 173.0169 68.3762 -4.1005 1.7604 -13.8380 -27.2504 56.2250 17.9101 2.1194 -13.1211 -6950.3982 -8861.0811 -1366.8730 -1024.6099 -764.2990 -944.4092 -404.0557 -921.5816 -293.8167 -2595.7163 -1361.2001 -1766.3378 -60.3090 -312.2156 -401.7287 0 -1168.9373942 6.353E-9 2.667E-5 4.9484156,-3.8551429,-1.0932727,1.3542184,2.9332265,0.3068129 C01 [X(C22H29N3O2)] 0.5330476 1.9607304 0.3638777 @ -0.000054427 -0.000009765 -0.000057285 -0.000022035 0.000062163 -0.000022183 -0.000052369 -0.000126225 0.000008481 -0.000087725 0.000024059 -0.000013699 -0.000004243 0.000015387 0.000018173 -0.000028611 0.000032161 -0.000066818 0.000010765 0.000040195 0.000006210 0.000059762 0.000028528 -0.000018866 0.000016112 0.000004897 -0.000010344 -0.000053140 0.000026674 0.000005997 -0.000001372 -0.000009050 0.000004143 0.000123964 0.000120097 0.000066241 -0.000007211 0.000005869 0.000006783 0.000013262 -0.000000867 -0.000000089 0.000014887 -0.000024423 0.000041597 0.000088280 -0.000085360 0.000027905 0.000020662 -0.000008482 -0.000018151 -0.000000706 -0.000008297 -0.000007705 -0.000012243 0.000001717 0.000006386 -0.000002350 0.000001239 0.000003247 -0.000017625 -0.000035789 -0.000013069 -0.000003680 0.000001509 -0.000001823 0.000013392 0.000024451 -0.000007113 -0.000006081 0.000001044 0.000008168 -0.000010983 -0.000017380 0.000016309 0.000017750 0.000001157 0.000018100 -0.000007608 0.000013398 -0.000016811 0.000000883 -0.000001261 0.000012470 -0.000000853 -0.000019331 0.000010334 -0.000008762 -0.000002583 -0.000009118 -0.000013595 -0.000001995 -0.000004096 0.000002812 -0.000013943 0.000010278 -0.000000631 -0.000022364 0.000012429 -0.000004195 -0.000003508 0.000002127 -0.000006449 -0.000011301 0.000004267 0.000031095 -0.000019068 0.000000011 0.000005647 -0.000005675 0.000001659 0.000001782 0.000001093 -0.000001431 0.000000813 0.000003097 -0.000002779 0.000007236 -0.000001064 -0.000003338 0.000007055 0.000003049 -0.000001791 0.000002584 -0.000007155 -0.000001330 -0.000000121 0.000002127 -0.000003260 -0.000002053 0.000004466 -0.000001965 0.000000260 0.000001346 -0.000002710 -0.000012878 -0.000003738 0.000001076 0.000000929 0.000000137 0.000001258 -0.000003351 0.000027036 -0.000008958 0.000000285 0.000001855 0.000001096 0.000002383 -0.000003756 -0.000000067 -0.000000076 -0.000001894 -0.000000324 -0.000000105 -0.000004686 0.000003745 -0.000003204 -0.000000622 0.000000032 -0.000003535 -0.000002530 -0.000000076 -0.000006443 0.000001585 -0.000002561 -0.000003946 0.000001774 -0.000000763 338.2542999999998 AuxInfo=1/0/N:13,14,10,11,8,9,27,22,25,26,19,20,23,24,17,18,6,7,21,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:56O1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8;s9;s1s3s4;s10;s11;s4;s2s4s5;s15;s15;s17;s18;s5;s19s20;s21;s21;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s18;s5;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000256855 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H29N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2542999999998 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,27,22,25,26,19,20,23,24,17,18,6,7,21,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:56O1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8;s9;s1s3s4;s10;s11;s4;s2s4s5;s15;s15;s17;s18;s5;s19s20;s21;s21;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s18;s5;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28601.inp" -scrdir="/scratch/" chk=000256855-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 000256855 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000065 0.083313 0.023069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.536975e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2460.1980156337 328 764 328 99 99 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 56 56 56 1.00e+00 60 F C22H29N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:13,14,10,11,8,9,27,22,25,26,19,20,23,24,17,18,6,7,21,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:56O1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8;s9;s1s3s4;s10;s11;s4;s2s4s5;s15;s15;s17;s18;s5;s19s20;s21;s21;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s18;s5;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2137483 0.1220759 0.0837050 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= 24310 NPrTT= 122919 LenC2= 20055 LenP2D= 60186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.25D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 311 311 311 311 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1168.30006448556 -1167.98757529380 0.312489191754 -1168.68222726334 -0.694651969535 -1168.80954126682 -0.127314003485 -1168.90491040526 -0.095369138440 -1168.93538449991 -0.030474094647 -1168.93714312779 -0.001758627880 -1168.93728896960 -0.000145841810 -1168.93737247750 -0.000083507898 -1168.93742397507 -0.000051497571 -1168.93743191333 -0.000007938260 -1168.93742674529 0.000005168042 -1168.93743492990 -0.000008184612 -1168.93743527990 -0.000000350004 -1168.93743528605 -0.000000006148 -1168.93743528639 -0.000000000341 -1168.93743528633 0.000000000066 -1168.93743528644 -0.000000000118 -1168.93743529 18 1.162931435217e+03 -7.640295149880e+03 2.848228263742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 939524096 MDV= 939302751 LenX= 939302751 LenY= 939194726 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523204 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= 690000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 5.26D+02 1.01D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.51D+02 1.85D+00. 168 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 4.29D-01 6.09D-02. 168 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.57D-04 9.28D-04. 95 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 2.86D-08 2.27D-05. 8 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 3.22D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.79D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 778 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.455 35.121 285.130 -12.561 24.804 192.043 532.986 72.064 497.069 -28.831 99.552 391.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11180.700S 2018-02-23T17:19:28.000+01:00 -18.75131 -18.73760 -14.05022 -14.04554 -14.02632 -10.04096 -10.03292 -9.95723 -9.94594 -9.94208 -9.93497 -9.91539 -9.91475 -9.91335 -9.91297 -9.91075 -9.90595 -9.90028 -9.89955 -9.89909 -9.89847 -9.89718 -9.89449 -9.89443 -9.89017 -9.88669 -9.88618 -0.98302 -0.95806 -0.87312 -0.86332 -0.84850 -0.77810 -0.76045 -0.72933 -0.72172 -0.68744 -0.68425 -0.67215 -0.66974 -0.66737 -0.65512 -0.60284 -0.59129 -0.58201 -0.56138 -0.55592 -0.54724 -0.53312 -0.52983 -0.52614 -0.50261 -0.49421 -0.48249 -0.47111 -0.44433 -0.43525 -0.43002 -0.42371 -0.42268 -0.41521 -0.40947 -0.39862 -0.39371 -0.38728 -0.38386 -0.38160 -0.38060 -0.37978 -0.37408 -0.36980 -0.36452 -0.35781 -0.35367 -0.34705 -0.34353 -0.33772 -0.32582 -0.32347 -0.32129 -0.31569 -0.31268 -0.31126 -0.30825 -0.30286 -0.29641 -0.29481 -0.29308 -0.28619 -0.28581 -0.27067 -0.25461 -0.23774 -0.23179 -0.21998 -0.21763 -0.21529 -0.20784 -0.18583 -0.05610 -0.04685 -0.04307 -0.02887 -0.02640 0.01496 0.06468 0.06614 0.07130 0.07903 0.08707 0.09287 0.09456 0.10045 0.10957 0.11059 0.11257 0.11391 0.11962 0.12254 0.12543 0.13175 0.13366 0.13525 0.14018 0.14156 0.14527 0.14803 0.15119 0.15535 0.15893 0.16442 0.16558 0.16852 0.17333 0.17420 0.17505 0.17727 0.18149 0.18588 0.18735 0.19496 0.19709 0.20286 0.20695 0.20988 0.21401 0.22313 0.22486 0.22976 0.23262 0.24160 0.24511 0.25176 0.25413 0.25999 0.26268 0.26663 0.27159 0.27555 0.27897 0.28143 0.28229 0.28494 0.29096 0.29281 0.29798 0.30093 0.30977 0.31765 0.32380 0.32458 0.32602 0.33469 0.33957 0.34658 0.34877 0.35324 0.35454 0.35780 0.36071 0.36893 0.37131 0.37499 0.37882 0.38161 0.38503 0.39180 0.39662 0.39934 0.40293 0.40747 0.41013 0.41376 0.41692 0.41963 0.42485 0.43087 0.44188 0.44269 0.44704 0.45190 0.45942 0.46125 0.47176 0.47644 0.48279 0.48636 0.49115 0.49609 0.49946 0.50655 0.51013 0.52127 0.53162 0.54758 0.55856 0.56499 0.59009 0.59746 0.60185 0.60751 0.61525 0.62830 0.63207 0.63533 0.64031 0.65164 0.65725 0.66795 0.67286 0.68685 0.71110 0.71324 0.71887 0.74436 0.75247 0.78805 0.80384 0.81826 0.82789 0.84508 0.85244 0.86241 0.86375 0.89636 0.90181 0.91203 0.92002 0.92469 0.92949 0.93097 0.94142 0.94696 0.96195 0.97078 0.97807 0.98040 0.98732 0.99998 1.01144 1.02112 1.02524 1.03824 1.04076 1.04898 1.05445 1.06848 1.07819 1.08051 1.08464 1.10265 1.11057 1.12296 1.12886 1.13425 1.14969 1.15775 1.17088 1.18585 1.19827 1.19910 1.21097 1.22687 1.23805 1.26269 1.27511 1.28958 1.30596 1.30961 1.33969 1.37411 1.37830 1.41667 1.44804 1.45534 1.49053 1.50209 1.56555 1.58623 1.70713 1.75031 22.29069 22.33351 22.42144 22.44073 22.49067 22.50447 22.54747 22.55668 22.56034 22.56706 22.58354 22.61042 22.63271 22.63924 22.64230 22.65522 22.66320 22.67354 22.67745 22.68628 22.76629 22.77949 31.49978 31.52430 31.56688 41.55250 41.57433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N N C C C C C C C C C C C C C C C C C C C C 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 H H H H H H -0.323662 -0.269536 -0.116126 -0.405386 -0.486693 -0.397346 -0.363351 -0.383228 -0.356383 -0.309223 -0.342702 0.195884 -0.698964 -0.696442 0.419089 0.234292 -0.339570 -0.357292 -0.227546 -0.219531 0.466517 -0.249408 -0.446309 -0.338717 -0.198495 -0.217068 -0.258922 0.227348 0.257825 0.217219 0.245816 0.209006 0.198419 0.192681 0.233395 0.202631 0.219873 0.204766 0.189853 0.208133 0.220358 0.204656 0.209925 0.218785 0.216916 0.283358 0.250320 0.378729 0.229129 0.229119 0.230994 0.234058 0.301023 0.223272 0.222830 0.225681 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 O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.323662 -0.269536 -0.116126 -0.405386 -0.107965 0.087827 0.099684 0.024196 0.069693 0.113281 0.051917 0.195884 -0.065817 -0.050816 0.419089 0.234292 -0.056212 -0.106972 0.001583 0.009588 0.466517 -0.018413 -0.212251 -0.037694 0.024778 0.005762 -0.033241 0.00000 -1.93141863e+00 6.91376482e-01 -2.28766214e-01 3.44454795e+02 3.51214767e+01 2.85130188e+02 -1.25606841e+01 2.48038733e+01 1.92042909e+02 -7.1210 -3.2470 -0.0009 -0.0009 -0.0007 5.2413 18.0991 23.3216 27.9293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9114 23.1831 27.9207 31.1586 41.5070 60.2421 61.6631 64.1037 71.4773 76.7001 89.4682 94.3533 97.7823 116.8781 139.5203 141.2062 181.1806 205.4569 218.8778 225.5699 232.4046 243.1415 254.1308 273.1290 295.9842 307.0578 351.6878 357.1540 384.0687 402.5510 409.5522 410.1004 421.4213 430.5734 501.6128 506.4630 518.9137 537.8485 580.6638 611.4189 614.2337 634.7333 658.9860 693.8547 694.6217 698.4180 711.8257 735.3857 740.8004 754.4905 766.4007 783.8968 792.0371 813.5018 825.8415 837.1384 840.4239 862.5571 884.2195 889.4319 902.9374 911.3019 920.8862 932.1707 944.9903 966.3931 968.9470 974.0160 985.1452 988.6824 992.1209 996.2091 1004.1846 1016.8689 1025.5682 1029.8442 1053.4566 1067.9760 1072.6851 1085.1576 1089.4649 1102.7865 1113.3799 1119.4908 1157.1590 1163.6921 1171.5505 1171.7607 1184.9647 1188.4268 1189.5962 1226.0659 1240.2087 1244.0636 1251.2722 1270.0115 1275.9666 1288.4428 1292.3357 1299.7943 1311.0078 1317.0634 1323.1614 1345.3607 1352.3792 1364.8104 1369.2153 1379.5951 1384.0328 1390.0738 1392.2168 1396.8556 1437.8181 1439.4671 1446.2349 1467.2474 1469.9583 1473.8617 1476.6840 1477.4332 1477.9107 1478.1544 1481.5712 1486.9151 1488.2749 1488.9185 1519.4645 1569.6534 1591.1306 1605.3666 1607.6640 1618.4838 1658.3012 2958.0697 2965.1845 2970.5141 2974.9140 2975.5424 2977.8542 2985.8211 3010.2815 3011.9897 3016.9589 3039.4123 3044.6645 3068.7373 3071.9041 3073.7243 3075.5387 3089.4237 3112.7195 3119.2712 3127.7665 3129.7315 3137.0188 3142.6558 3149.2280 3162.8572 3164.0724 3187.6083 3193.2023 3227.0827 4.3512 4.3905 4.2303 3.9094 4.2358 3.5920 5.7764 1.9584 2.8331 3.8036 2.5737 2.9886 3.4444 2.5168 3.4577 6.3411 3.5664 4.1309 2.0004 1.7785 1.1402 4.1755 4.4192 3.8691 2.4238 2.5273 6.9990 4.9680 2.9602 5.0047 2.9539 2.9249 3.8797 5.9613 3.5006 3.3045 3.1309 5.4479 5.6364 6.1389 6.3810 3.3376 6.5796 4.8843 2.0595 2.1341 6.7505 1.0833 1.2361 2.0834 1.6972 1.2842 3.7124 1.7232 3.4205 1.2550 1.2848 2.1580 1.2038 2.1082 1.7421 1.4529 1.4410 1.3379 1.3757 1.8304 3.0966 1.3501 6.0917 2.5185 1.9134 1.3083 2.4050 4.0750 2.1876 1.9999 2.5209 2.2112 2.4603 1.6223 1.6291 2.1258 2.3296 2.1956 4.0089 2.5944 1.0645 1.0525 1.1521 1.1150 2.4256 1.8519 1.7415 2.2121 1.3086 1.2918 2.7402 1.2383 1.0950 1.2391 1.2643 1.3305 1.3578 1.4748 1.4105 1.4118 1.4405 8.8855 4.7546 1.2712 1.2150 2.6568 2.2206 2.3702 1.1405 1.0801 1.0748 1.0806 1.2367 1.2852 1.1315 1.0534 1.2587 1.0814 1.1345 2.1893 3.0226 3.8055 6.4520 6.0978 4.8383 5.0723 3.6592 1.0685 1.0590 1.0376 1.0569 1.0421 1.0615 1.0621 1.0919 1.0965 1.0697 1.1007 1.0988 1.1012 1.1004 1.0989 1.0996 1.1025 1.0887 1.0866 1.0851 1.0878 1.0891 1.0941 1.0946 1.1000 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