Gaussian 09 GINC-KIMIK2027 CBGUSER 000030575 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.10669999999976 0 1 AuxInfo=1/0/N:21,20,19,8,6,7,18,4,5,10,11,13,14,16,17,3,9,12,15,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:50BrOCCCCCCC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;;s10s12;s11s12;s2s12;s2;s1s15;s16;s18;s19;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s16;s18;s18;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7665.inp" -scrdir="/scratch/" chk=000030575.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030575 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 79 16 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 78.9183361 15.9949146 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 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 15 16 4 5 9 22 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 11 13 33 14 34 13 14 15 35 36 17 37 18 38 39 42 43 19 40 41 20 44 45 21 46 47 48 49 50 1.9537 1.4342 1.4164 1.5387 1.5387 1.5178 1.0997 1.5278 1.0972 1.0971 1.5278 1.0972 1.0973 1.5259 1.097 1.0958 1.5259 1.0958 1.097 1.0958 1.0969 1.393 1.3929 1.3948 1.0862 1.3948 1.0865 1.3948 1.3949 1.4911 1.0864 1.0867 1.5322 1.0987 1.5221 1.0966 1.0943 1.0938 1.0937 1.5271 1.0973 1.0972 1.5284 1.0968 1.0968 1.5204 1.0963 1.0961 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 5 5 9 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 2 2 2 12 12 17 2 2 2 18 18 38 1 1 1 15 15 42 16 16 16 19 19 40 18 18 18 20 20 44 19 19 19 21 21 46 20 20 20 48 48 49 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 5 9 22 9 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 11 11 13 33 33 14 34 34 14 15 15 12 35 35 12 36 36 12 17 37 17 37 37 18 38 39 38 39 39 15 42 43 42 43 43 19 40 41 40 41 41 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 111.0512 110.975 111.8775 106.9517 111.8249 106.9469 107.9691 111.44 110.7931 110.0365 108.6427 109.2838 106.5048 111.4405 110.044 110.7997 109.2817 108.6351 106.4994 111.6559 109.4271 109.6222 109.459 109.6515 106.9073 111.657 109.6281 109.4309 109.6419 109.4529 106.9123 111.6863 109.642 109.4081 109.6381 109.4051 106.9432 119.8577 119.8657 120.2766 119.8583 121.3738 118.7676 119.8606 121.0105 119.1289 119.997 120.0027 120.0003 120.0036 118.7572 121.2342 120.0039 119.1345 120.8616 108.9863 109.0816 107.7719 112.044 110.8515 107.9987 108.8593 109.7453 112.1858 109.7892 107.2449 108.9693 110.6145 107.127 103.9293 112.3306 112.8596 109.5056 111.6768 109.2063 109.4306 110.2396 110.2539 105.8608 111.3368 109.5135 109.6817 109.4721 109.6202 107.1211 111.4912 109.8849 109.8425 109.0572 109.2369 107.2263 110.99 111.0113 110.2573 108.3055 108.09 108.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 16 16 16 15 15 15 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 5 5 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 11 11 3 3 10 10 9 9 33 33 9 9 34 34 14 14 15 15 13 13 15 15 13 13 13 14 14 14 2 2 2 12 12 12 37 37 37 2 2 2 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 17 37 18 38 39 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 10 11 10 11 10 11 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 13 33 13 33 14 34 14 34 12 35 12 35 12 36 12 36 10 35 10 35 11 36 11 36 2 17 37 2 17 37 1 42 43 1 42 43 1 42 43 19 40 41 19 40 41 19 40 41 20 44 45 20 44 45 20 44 45 21 46 47 21 46 47 21 46 47 48 49 50 48 49 50 48 49 50 -59.9979 177.3861 60.3712 179.9979 -59.8217 61.4677 54.7171 -66.3791 176.1079 -179.6217 59.282 -58.231 -61.5913 177.3124 59.7995 -54.7153 -176.1088 66.3761 179.5942 58.2007 -59.3143 61.5961 -59.7974 -177.3124 -62.6067 117.4131 62.5862 -117.394 179.9718 -0.0085 -54.8044 66.535 -176.52 67.5389 -171.1217 -54.1768 -176.6321 -55.2927 61.6522 54.7994 176.5077 -66.5357 176.6355 -61.6562 55.3004 -67.5473 54.161 171.1176 54.6455 176.3781 -66.6331 -66.6755 55.0572 172.046 176.3442 -61.9231 55.0657 -54.6439 -176.3789 66.6363 -176.3443 61.9208 -55.064 66.6784 -55.0565 -172.0413 -179.967 -0.1664 0.0131 179.8138 179.9774 0.0014 -0.0027 -179.9787 -0.0159 179.178 -179.8218 -0.6279 -0.0048 -179.9493 179.9716 0.0271 0.0084 -179.1651 -179.9765 0.85 0.002 179.9455 179.9869 -0.0696 -63.8121 57.0054 177.7333 116.203 -122.9794 -2.2516 -56.934 -176.5811 59.0232 -177.6964 62.6565 -61.7392 59.9369 -59.7102 175.8941 179.3688 57.182 -58.2713 59.2155 -62.9713 -178.4246 -59.0406 178.7726 63.3194 -178.2812 -57.0752 60.2132 -56.6898 64.5162 -178.1954 59.832 -178.9621 -61.6736 178.6113 57.5758 -60.1552 57.3811 -63.6543 178.6146 -59.8473 179.1172 61.3862 60.1787 -60.334 179.9213 -178.304 61.1833 -58.5615 -61.4067 178.0806 58.3359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 300 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 50 50 50 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= 16836 NPrTT= 82728 LenC2= 14183 LenP2D= 43293. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 5.53D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00371 0.00389 0.00391 0.00468 0.00495 0.00504 0.00516 0.00565 0.00664 0.01095 0.01308 0.01661 0.01691 0.01891 0.01945 0.02152 0.02158 0.02165 0.02169 0.02190 0.02288 0.02514 0.03539 0.03562 0.03627 0.03716 0.03727 0.03928 0.04190 0.04805 0.04833 0.04860 0.04869 0.04895 0.04917 0.05201 0.05315 0.05417 0.05472 0.05524 0.05550 0.05602 0.05619 0.05648 0.05732 0.05863 0.06042 0.06568 0.07684 0.08094 0.08146 0.08157 0.08167 0.08195 0.08335 0.08384 0.08397 0.08429 0.08683 0.10960 0.12056 0.12102 0.12186 0.12235 0.12263 0.13588 0.14291 0.15521 0.15825 0.15929 0.15997 0.16000 0.16000 0.16003 0.16006 0.16064 0.16158 0.16312 0.17309 0.17402 0.19740 0.21150 0.21690 0.21898 0.21948 0.22014 0.22335 0.22637 0.22896 0.23883 0.24744 0.25093 0.26593 0.27660 0.27675 0.28307 0.29107 0.29386 0.29539 0.29595 0.29811 0.29892 0.30124 0.30456 0.30890 0.31991 0.33713 0.33812 0.33950 0.33982 0.33995 0.33998 0.34005 0.34019 0.34021 0.34027 0.34037 0.34038 0.34055 0.34085 0.34107 0.34124 0.34148 0.34150 0.34237 0.34277 0.34281 0.34339 0.34371 0.34495 0.34736 0.35190 0.35214 0.35247 0.35264 0.37936 0.41138 0.42219 0.42827 0.46085 0.46476 0.46844 0.47910 RFO step: Lambda=-4.22072439D-08. 1 2 3 0.00200741 0.00000140 0.00000000 0.00000070 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D139 D140 D141 3.83713 2.76701 2.78571 2.94249 2.94351 2.88521 2.10019 2.92399 2.09661 2.09228 2.92302 2.09242 2.09665 2.92337 2.09779 2.09264 2.92324 2.09271 2.09768 2.09238 2.09759 2.68659 2.67956 2.66273 2.07239 2.67029 2.07318 2.67951 2.67345 2.89848 2.07162 2.07468 2.89573 2.10249 2.89324 2.10333 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0.00037 0.00045 0.00045 0.00004 0.00003 0.00008 0.00009 0.00009 0.00014 0.00008 0.00007 0.00013 -0.00007 -0.00009 -0.00013 -0.00017 -0.00020 -0.00024 -0.00015 -0.00018 -0.00022 0.00027 0.00031 0.00009 0.00013 -0.00038 -0.00012 -0.00020 0.00006 0.00010 -0.00022 0.00006 -0.00026 0.00013 0.00010 -0.00014 -0.00016 -0.00018 0.00014 -0.00011 0.00021 0.00007 0.00009 -0.00001 0.00002 0.00012 0.00010 0.00016 0.00019 0.00018 0.00024 -0.00037 -0.00043 -0.00052 -0.00030 -0.00035 -0.00045 -0.00021 -0.00027 -0.00036 0.00020 0.00019 0.00019 0.00012 0.00012 0.00012 0.00025 0.00025 0.00025 0.00061 0.00066 0.00061 0.00059 0.00064 0.00058 0.00064 0.00069 0.00064 0.00029 0.00026 0.00032 0.00023 0.00020 0.00026 0.00028 0.00026 0.00032 -0.00009 -0.00005 -0.00008 -0.00007 -0.00003 -0.00006 -0.00012 -0.00008 -0.00011 3.83721 2.76675 2.78545 2.94252 2.94362 2.88509 2.10020 2.92397 2.09662 2.09227 2.92299 2.09240 2.09667 2.92341 2.09778 2.09263 2.92324 2.09270 2.09770 2.09238 2.09758 2.68662 2.67961 2.66270 2.07240 2.67023 2.07319 2.67949 2.67347 2.89866 2.07161 2.07469 2.89564 2.10248 2.89325 2.10336 2.10063 2.07769 2.07976 2.92157 2.09187 2.09304 2.92143 2.09808 2.09825 2.91749 2.09543 2.09578 2.09108 2.09094 2.08912 1.97822 1.92234 1.96051 1.87098 1.95069 1.87154 1.88335 1.94898 1.90557 1.91191 1.90668 1.92765 1.86082 1.95201 1.91124 1.90349 1.92799 1.90549 1.86123 1.94570 1.90652 1.91719 1.90428 1.92554 1.86261 1.94389 1.91703 1.90810 1.92578 1.90481 1.86231 1.93730 1.92419 1.90533 1.92484 1.90585 1.86472 2.11597 2.11107 2.05604 2.11573 2.08797 2.07947 2.11536 2.08021 2.08759 2.07197 2.10149 2.10948 2.10363 2.10548 2.07379 2.10364 2.09022 2.08929 1.96029 1.85880 1.92289 1.90573 1.90584 1.90935 1.87692 1.90802 1.92004 1.93319 1.93642 1.88931 1.95766 1.83218 1.83973 1.94894 1.93921 1.94076 1.96149 1.89730 1.89891 1.92171 1.91764 1.86402 1.96829 1.91390 1.91404 1.90401 1.90420 1.85597 1.97026 1.90438 1.90472 1.91311 1.91297 1.85479 1.93738 1.93740 1.94558 1.87827 1.88125 1.88120 -1.27645 2.92134 0.85231 -3.09568 -0.99573 1.07669 0.95939 -1.15093 3.10052 -3.13716 1.03570 -0.99603 -1.07127 3.10159 1.06985 -0.95983 -3.10298 1.14954 3.13114 0.98799 -1.04268 1.07049 -1.07266 -3.10333 -1.07525 2.08250 1.09579 -2.02965 -3.13382 0.02393 -0.97382 1.13202 -3.11373 1.13586 -3.04149 -1.00406 -3.10593 -1.00009 1.03734 0.97167 3.11055 -1.13473 3.10526 -1.03905 0.99886 -1.13653 1.00234 3.04025 0.96714 3.10530 -1.13456 -1.14002 0.99814 3.04147 3.10225 -1.04278 1.00055 -0.96482 -3.10260 1.13657 -3.09866 1.04675 -0.99727 1.14351 -0.99427 -3.03828 -3.12764 0.00904 -0.00170 3.13497 3.12493 -0.00805 -0.00105 -3.13403 0.00334 3.11863 -3.13336 -0.01807 0.00220 -3.13096 3.13515 0.00198 -0.00214 -3.11791 -3.11987 0.04755 -0.00059 3.13259 3.11703 -0.03299 -0.65818 1.39960 -2.79662 2.50780 -1.71761 0.36936 -1.21329 3.01874 0.84093 2.94939 0.89823 -1.27958 0.86460 -1.18656 2.91881 -3.14018 1.01128 -1.01248 1.05905 -1.07267 -3.09644 -1.03968 3.11177 1.08801 -3.13740 -1.01192 1.01995 -1.01958 1.10590 3.13778 1.02877 -3.12894 -1.09706 -3.13463 1.01691 -1.00292 1.01750 -1.11415 -3.13398 -1.00325 -3.13490 1.12846 1.04667 -1.04159 -3.13903 -3.10978 1.08514 -1.01229 -1.08039 3.11452 1.01709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.007859 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159962e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 15 16 4 5 9 22 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 11 13 33 14 34 13 14 15 35 36 17 37 18 38 39 42 43 19 40 41 20 44 45 21 46 47 48 49 50 2.0305 1.4642 1.4741 1.5571 1.5576 1.5268 1.1114 1.5473 1.1095 1.1072 1.5468 1.1073 1.1095 1.547 1.1101 1.1074 1.5469 1.1074 1.11 1.1072 1.11 1.4217 1.418 1.4091 1.0967 1.4131 1.0971 1.4179 1.4147 1.5338 1.0963 1.0979 1.5324 1.1126 1.531 1.113 1.1116 1.0995 1.1006 1.5461 1.107 1.1076 1.546 1.1102 1.1103 1.5439 1.1088 1.109 1.1065 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 4 4 4 5 5 9 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 2 2 2 12 12 17 2 2 2 18 18 38 1 1 1 15 15 42 16 16 16 19 19 40 18 18 18 20 20 44 19 19 19 21 21 46 20 20 20 48 48 49 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 5 9 22 9 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 11 11 13 33 33 14 34 34 14 15 15 12 35 35 12 36 36 12 17 37 17 37 37 18 38 39 38 39 39 15 42 43 42 43 43 19 40 41 40 41 41 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 113.3429 110.1513 112.3156 107.1987 111.7743 107.2304 107.9058 111.67 109.1825 109.5427 109.2474 110.4443 106.6155 111.8456 109.5029 109.0704 110.4635 109.1713 106.639 111.4815 109.236 109.8454 109.1102 110.3234 106.7184 111.3766 109.8339 109.3293 110.3377 109.1398 106.7033 111.0034 110.2445 109.1688 110.2852 109.1965 106.8394 121.2315 120.9568 117.8056 121.2207 119.6366 119.142 121.1995 119.1911 119.6076 118.7156 120.4055 120.8646 120.529 120.6356 118.819 120.5292 119.7577 119.7113 112.322 106.5019 110.1676 109.1856 109.2053 109.3932 107.5389 109.3186 110.0077 110.7626 110.9488 108.2561 112.1688 104.9749 105.4122 111.661 111.1118 111.1945 112.3822 108.7096 108.8026 110.1061 109.8723 106.7982 112.7746 109.6563 109.6668 109.0906 109.1026 106.3427 112.8884 109.1127 109.1313 109.6117 109.604 106.2753 111.0044 111.005 111.4726 107.6183 107.7873 107.7838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 16 16 16 15 15 15 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 5 5 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 11 11 3 3 10 10 9 9 33 33 9 9 34 34 14 14 15 15 13 13 15 15 13 13 13 14 14 14 2 2 2 12 12 12 37 37 37 2 2 2 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 17 37 18 38 39 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 10 11 10 11 10 11 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 13 33 13 33 14 34 14 34 12 35 12 35 12 36 12 36 10 35 10 35 11 36 11 36 2 17 37 2 17 37 1 42 43 1 42 43 1 42 43 19 40 41 19 40 41 19 40 41 20 44 45 20 44 45 20 44 45 21 46 47 21 46 47 21 46 47 48 49 50 48 49 50 48 49 -73.1148 167.4036 48.8655 -177.2693 -56.9542 61.7916 54.9559 -65.9615 177.631 -179.7518 59.3308 -57.0767 -61.3961 177.6865 61.279 -54.9811 -177.7718 65.8785 179.4187 56.6279 -59.7217 61.351 -61.4397 -177.7894 -61.6823 119.2327 62.7169 -116.3682 -179.6199 1.295 -55.7851 64.8755 -178.3902 65.0946 -174.2448 -57.5105 -177.9435 -57.283 59.4513 55.6613 178.2053 -65.0311 177.904 -59.5519 57.2117 -65.1397 57.4043 174.1679 55.4107 177.9187 -65.0102 -65.3235 57.1844 174.2556 177.7411 -59.7509 57.3202 -55.2763 -177.7607 65.1282 -177.5301 59.9855 -57.1256 65.5272 -56.9572 -174.0683 -179.2157 0.5002 -0.1028 179.6132 179.0669 -0.4546 -0.0486 -179.5701 0.1854 178.6971 -179.5319 -1.0202 0.1191 -179.3969 179.6386 0.1227 -0.1126 -178.651 -178.7492 2.7123 -0.0374 179.4788 178.5928 -1.8911 -37.7177 80.1853 -160.2436 143.6753 -98.4217 21.1493 -69.4949 172.9857 48.2118 169.0047 51.4853 -73.2886 49.5499 -67.9694 167.2566 -179.93 57.9311 -58.0221 60.6726 -61.4664 -177.4195 -59.5841 178.277 62.3238 -179.7947 -58.0167 58.4043 -58.4511 63.3269 179.7479 58.9075 -179.3144 -62.8934 -179.6176 58.2497 -57.4815 58.2852 -63.8475 -179.5787 -57.4985 -179.6311 64.6376 59.9751 -59.6761 -179.8485 -178.1729 62.1758 -57.9966 -61.8951 178.4537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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11.230312 12.650878 11.441092 8.635896 10.010366 7.497459 9.052754 7.816496 5.523222 5.211201 4.822356 4.472940 9.887389 9.025099 3.169290 2.611049 3.108639 2.547542 0.000000 9.013501 6.582766 10.967332 12.145715 10.531064 13.285701 11.830008 12.921744 9.899722 9.238548 9.759806 8.262283 8.412531 8.978237 7.714674 5.291623 8.903896 4.281555 2.840879 2.198303 1.106478 11.467937 11.852252 12.600105 9.812368 10.115820 13.745238 14.116941 11.692414 12.284830 13.856502 12.677252 9.550588 10.437848 8.071446 9.111021 7.611270 5.218196 5.506197 4.486630 4.819971 9.831245 9.085869 2.614921 3.155926 2.549370 3.108721 1.786032 0.000000 9.723911 7.196714 11.538430 12.581694 11.003627 13.689707 12.257169 13.236890 10.525518 9.683279 10.598590 8.995862 8.894758 9.881025 8.491095 6.070653 9.562700 4.772714 3.538239 2.203480 1.105521 12.171827 12.145429 13.098472 10.395016 10.427630 14.268932 14.442883 12.040430 12.843278 14.159437 12.849297 9.810289 11.377150 8.372670 10.169029 8.596044 6.278248 6.273897 4.945248 4.942651 10.560874 9.544362 3.817009 3.814054 2.529088 2.530853 1.787184 1.787089 0.000000 0.2284227 0.0954015 0.0702489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 16836 NPrTT= 82728 LenC2= 13787 LenP2D= 41943. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 6.36D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 253 253 253 253 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -828.417834816121 -828.561162950002 -0.143328133881 -828.875815758114 -0.314652808112 -828.877077282845 -0.001261524731 -828.884122737839 -0.007045454994 -828.884536615849 -0.000413878010 -828.884565581371 -0.000028965522 -828.884570349105 -0.000004767735 -828.884570491251 -0.000000142146 -828.884570532495 -0.000000041244 -828.884570536209 -0.000000003714 -828.884570537014 -0.000000000805 -828.884570537040 -0.000000000025 -828.884570537 13 8.169151132559e+02 -5.152692384123e+03 1.890771078226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488096. IVT= 238961 IEndB= 238961 NGot= 939524096 MDV= 279877366 LenX= 279877366 LenY= 279804564 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.42034122e+00 8.76769444e-01 -4.57432129e-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 35 8 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 0.021276925 -0.012659480 -0.000602992 0.010335215 -0.012392658 0.025840576 0.004399435 -0.001991263 0.001112483 -0.002836036 -0.001998762 -0.000996659 -0.000224129 0.003829731 -0.000738335 -0.002587592 -0.002154364 0.001070727 -0.000250336 0.003033605 0.001261534 -0.004506817 0.002029383 0.000037959 -0.027065726 0.012579442 -0.003964778 0.007102416 -0.003009011 0.010794087 0.003832237 -0.001159531 -0.008942490 -0.001035051 -0.013460687 -0.006640418 -0.004987585 0.001623924 0.011811051 -0.000769590 -0.000620560 -0.008039932 0.001285219 -0.016286900 0.000573180 0.013030800 0.024501705 0.001495835 -0.008173677 0.009201713 0.002785077 0.001655920 -0.005113772 -0.000822054 0.002850203 -0.004259403 0.006406003 -0.002054299 0.001752289 -0.004189733 0.003505690 0.005078310 0.001705276 -0.001767387 0.001123958 -0.006980558 0.003896580 -0.000909727 0.006971610 0.002035346 -0.005970578 -0.003153750 0.005992495 0.002487098 -0.002760037 0.002909294 -0.003012994 0.006698878 -0.002393245 0.001014411 -0.007763874 -0.005600181 -0.004933133 0.002062449 0.000098681 0.007292652 0.002648522 -0.002033946 0.001846529 -0.007688959 -0.007084596 0.003302232 0.000691050 0.001253622 -0.000963793 0.008060797 -0.004897175 0.001994039 0.004208652 -0.004848342 0.002644452 -0.004438307 0.005418474 -0.001817768 0.004189296 0.005529218 -0.002391976 -0.004523169 -0.000218543 -0.002443981 -0.010747810 0.002080646 -0.000401317 -0.012186123 -0.010817353 0.002256923 -0.003269466 0.006151808 -0.002996591 -0.000457368 -0.003693458 0.000818678 0.005788422 -0.002735501 -0.000607465 -0.004043022 -0.004076035 0.003615578 0.003122421 0.002199737 -0.000111125 -0.007993181 -0.006844884 0.004503753 -0.001188094 0.005770816 -0.005089482 0.001589661 -0.002040469 -0.000593524 0.007717746 -0.005897096 0.004421880 -0.001211318 0.002116766 -0.000020497 -0.007073783 0.004711508 0.006418056 0.001772917 0.027065726 0.006589012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.903690283360 -828.903698808510 -0.000008525150 -828.903698507620 0.000000300890 -828.903698897268 -0.000000389648 -828.903698898361 -0.000000001092 -828.903698899093 -0.000000000732 -828.903698899132 -0.000000000039 -828.903698899129 0.000000000003 -828.903698899 8 8.155370944923e+02 -5.067425298329e+03 1.848990800043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488096. IVT= 238961 IEndB= 238961 NGot= 939524096 MDV= 279877366 LenX= 279877366 LenY= 279804564 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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 V V V V V -18.761494 -9.965416 -9.947794 -9.936209 -9.918086 -9.915975 -9.912089 -9.908653 -9.908209 -9.907214 -9.906684 -9.892465 -9.892327 -9.891326 -9.891234 -9.890311 -9.889518 -9.888241 -9.887040 -9.879024 -0.934185 -0.788208 -0.757288 -0.745321 -0.721407 -0.708743 -0.681810 -0.678873 -0.667471 -0.662701 -0.636709 -0.598247 -0.571413 -0.558276 -0.545671 -0.539159 -0.530468 -0.515597 -0.511585 -0.492812 -0.461573 -0.451214 -0.430496 -0.423520 -0.410109 -0.403569 -0.399267 -0.395415 -0.388420 -0.386990 -0.381932 -0.376791 -0.374674 -0.362381 -0.357617 -0.352288 -0.347280 -0.341124 -0.331091 -0.326430 -0.318363 -0.314358 -0.311068 -0.307102 -0.299206 -0.291931 -0.291077 -0.286335 -0.280038 -0.274601 -0.273694 -0.264919 -0.262472 -0.259353 -0.233976 -0.231612 -0.229732 -0.218157 -0.206096 -0.057839 -0.043266 -0.028639 0.041282 0.047544 0.060210 0.066198 0.081322 0.086318 0.089605 0.090797 0.092893 0.099537 0.100888 0.107585 0.109127 0.112970 0.119543 0.124970 0.127189 0.133516 0.136541 0.147573 0.152226 0.152613 0.155235 0.158972 0.163726 0.164226 0.169756 0.171074 0.173446 0.180360 0.183396 0.184733 0.185548 0.191560 0.193489 0.194732 0.201383 0.206621 0.207465 0.211095 0.212698 0.216153 0.217009 0.227819 0.229057 0.234930 0.237265 0.244393 0.249090 0.249844 0.263483 0.271079 0.277381 0.278655 0.287618 0.292037 0.295013 0.297792 0.301117 0.305628 0.308011 0.312795 0.316548 0.322810 0.329036 0.344696 0.346283 0.348681 0.353388 0.363368 0.363608 0.368691 0.373029 0.382945 0.390634 0.393924 0.395335 0.408980 0.414330 0.416936 0.429492 0.430860 0.435251 0.442134 0.442937 0.448324 0.459024 0.464849 0.468237 0.475402 0.481669 0.487270 0.491245 0.495775 0.502262 0.504079 0.507453 0.516817 0.530562 0.539118 0.546748 0.567636 0.584150 0.617995 0.629606 0.642044 0.649010 0.661865 0.687752 0.719124 0.728960 0.744192 0.760066 0.793544 0.805398 0.825150 0.855590 0.862029 0.877510 0.900893 0.907017 0.915769 0.939344 0.950051 0.957820 0.966674 0.976938 0.983575 0.995811 1.006221 1.007428 1.015423 1.033013 1.044552 1.059796 1.065263 1.072710 1.083192 1.085366 1.094020 1.111677 1.113135 1.119238 1.139506 1.143597 1.151442 1.166731 1.168315 1.169431 1.173516 1.189215 1.197851 1.205721 1.209744 1.223487 1.255989 1.280791 1.297832 1.339368 1.378497 1.423435 1.435315 1.452089 1.479603 1.521902 1.778229 6.563945 22.340584 22.484396 22.496880 22.533094 22.570079 22.578004 22.580990 22.597980 22.614501 22.626727 22.644843 22.662697 22.668322 22.671699 22.676416 22.681536 22.708448 22.751764 22.792786 41.560046 29.117356 15.958305 15.957215 15.958914 15.954476 15.954963 15.954515 15.954490 15.954043 15.954011 15.957599 15.957778 15.957873 15.958280 15.958321 15.958471 15.958676 15.958905 15.957137 15.957730 2.438573 1.472421 1.302819 1.090011 1.261545 1.356376 1.371472 1.585652 1.399077 1.453688 1.486188 1.498907 1.469809 1.363243 1.362464 1.516928 1.460577 1.297171 1.271679 1.142044 1.098905 1.321172 1.048439 0.933979 1.247231 1.174128 1.234540 1.072283 0.960390 1.078120 1.116164 1.105822 1.186785 1.160539 1.199045 1.236410 1.205372 1.067139 1.148345 1.223510 1.217592 1.186005 1.232641 1.249695 1.113862 1.204490 1.162307 1.256189 1.484554 1.028319 1.132172 1.874610 1.294971 1.499767 0.799031 1.014930 0.898253 1.324243 2.076899 1.393849 1.372794 1.421099 0.377316 0.489329 1.249328 1.115827 1.007739 1.498508 1.199019 1.036070 1.151344 1.017347 0.978729 1.107022 1.099616 1.070362 1.093840 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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 H 1S 2S 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.21290 0.76763 1.03278 1.27172 1.34889 0.27088 0.48259 0.55933 0.02421 0.03576 0.02922 1.13239 0.85934 0.94302 0.93149 1.21747 1.02875 1.16319 0.38558 0.21955 0.38343 1.17431 0.81401 0.71911 0.64112 0.86158 0.86332 0.90063 0.02743 0.03901 0.16849 1.17431 0.81420 0.72305 0.63706 0.86198 0.90371 0.88528 0.07569 0.20452 0.16493 1.17431 0.81420 0.72324 0.63640 0.87913 0.85488 0.91654 0.11622 0.10009 0.22789 1.17430 0.81424 0.72266 0.62752 0.87118 0.86681 0.91482 0.12045 0.08346 0.20107 1.17430 0.81424 0.72263 0.62775 0.85895 0.90293 0.89113 0.07512 0.17354 0.15687 1.17431 0.81428 0.72347 0.62368 0.90466 0.85948 0.88767 0.16075 0.07443 0.16052 1.17443 0.81389 0.75601 0.42779 0.89414 0.77818 0.89897 -0.12599 0.12363 -0.29135 1.17437 0.81397 0.74852 0.56300 0.90724 0.79500 0.91565 0.08035 0.24386 0.16297 1.17439 0.81400 0.75017 0.57056 0.90775 0.79113 0.91303 0.15958 0.22507 0.16962 1.17439 0.81395 0.75284 0.41759 0.88110 0.79980 0.90680 -0.11856 0.17237 -0.23172 1.17437 0.81395 0.74825 0.57880 0.91562 0.78382 0.91586 0.08895 0.20537 0.17378 1.17438 0.81401 0.74855 0.56849 0.90793 0.79121 0.91389 0.11530 0.24246 0.15735 1.17443 0.81391 0.73842 0.60927 0.83750 0.82236 0.89665 0.08292 -0.02774 0.15287 1.17443 0.81413 0.74468 0.61991 0.93229 0.75835 0.88850 0.13525 0.04714 0.14326 1.17449 0.81402 0.72969 0.83759 0.75666 0.86605 0.95810 0.16486 0.15780 0.27357 1.17428 0.81421 0.72554 0.61825 0.89917 0.87722 0.89072 0.15485 0.09398 0.14834 1.17431 0.81428 0.72435 0.61083 0.89430 0.86849 0.88814 0.13443 0.08418 0.14769 1.17431 0.81429 0.72499 0.60622 0.89277 0.86827 0.88826 0.15203 0.07518 0.15576 1.17426 0.81436 0.72483 0.68475 0.91360 0.87730 0.90822 0.22438 0.15689 0.21530 0.51656 0.28213 0.51442 0.28917 0.51483 0.26931 0.51489 0.26966 0.51443 0.28860 0.51341 0.29419 0.51473 0.28376 0.51473 0.28393 0.51342 0.29385 0.51518 0.28367 0.51326 0.29842 0.51681 0.25266 0.51643 0.24878 0.51286 0.22706 0.51554 0.25108 0.51306 0.26507 0.51505 0.29551 0.51458 0.28486 0.51148 0.27316 0.51183 0.28463 0.50993 0.19809 0.50746 0.19870 0.51313 0.30191 0.51319 0.30182 0.51391 0.28734 0.51403 0.28979 0.51087 0.28011 0.51083 0.27915 0.51128 0.27170 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 Br O 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 -0.035899 -0.264223 -0.209005 -0.444744 -0.442900 -0.396520 -0.397490 -0.383259 0.550300 -0.404914 -0.475306 0.431445 -0.398770 -0.433580 -0.100586 -0.257948 -0.732827 -0.396547 -0.341006 -0.352072 -0.693907 0.201311 0.196413 0.215865 0.215448 0.196974 0.192398 0.201511 0.201333 0.192731 0.201149 0.188323 0.230530 0.234787 0.260080 0.233380 0.221876 0.189432 0.200563 0.215354 0.203535 0.291984 0.293845 0.184960 0.184983 0.198754 0.196179 0.209014 0.210018 0.217027 0.00000 -1.33382414e+00 1.03653768e+00 -3.42806810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3902 2.6346 -0.8713 4.3811 -141.1284 -149.0553 -133.8860 12.1518 -2.0466 3.1103 0.2282 -7.6988 7.4706 12.1518 -2.0466 3.1103 -154.4947 121.9250 13.8252 -79.4683 84.6992 -7.5835 -38.9173 20.5428 7.5419 2.7425 -12650.1433 -4874.9827 -627.1777 277.9122 5.0855 268.6200 -170.7602 23.1131 -159.3728 -3087.5220 -2213.9655 -877.1752 -30.3954 15.8134 48.5603 0 -828.9036989 4.343E-9 1.418E-5 0.1696678,-5.7238527,5.5541849,9.0345545,-1.5215743,2.312449 C01 [X(C19H29Br1O1)] -1.3338241 1.0365377 -0.3428068 @ 0.000018260 -0.000005361 -0.000014139 -0.000008592 -0.000017863 -0.000037831 0.000045723 -0.000059180 -0.000015716 -0.000020378 0.000007077 0.000010549 -0.000001459 0.000039002 -0.000001162 0.000008299 -0.000008381 0.000008728 0.000008650 -0.000001466 0.000010489 -0.000009730 0.000008334 0.000015235 -0.000040522 0.000045985 0.000009809 0.000031609 -0.000003476 0.000003031 0.000017965 -0.000021428 -0.000004783 -0.000028950 0.000039074 -0.000025211 -0.000011769 -0.000019696 0.000003832 -0.000016852 0.000017854 -0.000001242 0.000047954 -0.000013877 0.000028820 -0.000000022 -0.000019188 0.000005541 -0.000042150 0.000020880 -0.000019264 -0.000006150 0.000014153 -0.000004731 0.000004690 -0.000009424 0.000011941 -0.000003906 0.000002472 -0.000009767 0.000002114 -0.000007369 0.000006959 -0.000008949 0.000000694 0.000004287 -0.000000505 -0.000000371 -0.000000372 -0.000000071 0.000004396 0.000002071 -0.000004502 -0.000001390 0.000013301 0.000003077 -0.000011005 0.000009284 0.000005113 0.000005348 0.000004309 0.000001610 -0.000000749 -0.000002273 -0.000004068 -0.000003347 0.000003008 0.000000733 0.000000913 0.000006971 0.000004169 0.000001675 0.000008957 0.000002896 -0.000007027 -0.000002375 -0.000007373 -0.000010853 -0.000001885 -0.000003276 0.000010702 -0.000000080 0.000001432 0.000005591 -0.000008160 0.000001357 0.000001040 -0.000001784 -0.000006585 0.000010336 0.000000877 0.000000623 0.000000591 0.000002361 -0.000006084 -0.000001489 -0.000008888 0.000001094 -0.000001684 -0.000003844 -0.000000660 -0.000003141 -0.000004266 0.000011595 -0.000000305 -0.000000656 0.000013738 0.000001255 -0.000006913 -0.000004655 0.000003325 -0.000002226 0.000002429 0.000000346 -0.000000867 0.000000468 -0.000001884 -0.000000487 0.000005167 -0.000006762 0.000002915 0.000001031 -0.000001677 0.000002756 -0.000001744 0.000001671 0.000003382 -0.000002845 -0.000004319 -0.000000487 324.10669999999976 AuxInfo=1/0/N:21,20,19,8,6,7,18,4,5,10,11,13,14,16,17,3,9,12,15,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:50BrOCCCCCCC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;;s10s12;s11s12;s2s12;s2;s1s15;s16;s18;s19;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s16;s18;s18;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000030575 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H29BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.10669999999976 0 1 AuxInfo=1/0/N:21,20,19,8,6,7,18,4,5,10,11,13,14,16,17,3,9,12,15,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:50BrOCCCCCCC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;;s10s12;s11s12;s2s12;s2;s1s15;s16;s18;s19;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s16;s18;s18;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24951.inp" -scrdir="/scratch/" chk=000030575-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030575 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 79 16 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 78.9183361 15.9949146 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 3 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 (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| 0.000348 0.000072 0.077807 0.024408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.246441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.9937458703 269 615 269 79 79 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.10669999999976 AuxInfo=1/0/N:21,20,19,8,6,7,18,4,5,10,11,13,14,16,17,3,9,12,15,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:50BrOCCCCCCC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;;s10s12;s11s12;s2s12;s2;s1s15;s16;s18;s19;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s16;s18;s18;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.320501 0.000000 8.564042 6.628870 0.000000 9.046802 7.392707 1.557098 0.000000 9.473315 7.091823 1.557637 2.553797 0.000000 10.587280 8.882958 2.568664 1.547308 2.982244 0.000000 10.953608 8.634680 2.571356 2.986025 1.546794 2.549809 0.000000 11.324572 9.225085 3.008845 2.557427 2.555347 1.546982 1.546910 0.000000 7.069731 5.144491 1.526787 2.561452 2.553759 3.931794 3.928150 4.430639 0.000000 6.491585 4.305011 2.569662 3.169140 3.167573 4.610406 4.609967 4.965787 1.421681 0.000000 6.458675 4.883769 2.562995 3.656803 3.628340 4.949067 4.929526 5.570665 1.417964 2.431567 0.000000 4.340166 2.490496 4.392948 5.198108 5.168363 6.692213 6.669760 7.217397 2.866249 2.454751 2.455438 0.000000 5.181469 2.931234 3.868806 4.485102 4.470358 5.973943 5.963274 6.374413 2.466436 1.409057 2.813919 1.417936 0.000000 5.136796 3.726680 3.867294 4.846441 4.810553 6.243436 6.216677 6.860377 2.466419 2.813555 1.413056 1.414728 2.437130 0.000000 2.969726 1.464236 5.926613 6.680522 6.658518 8.193973 8.176458 8.728989 4.399847 3.860246 3.865465 1.533810 2.562141 2.565233 0.000000 4.495658 1.474135 6.808121 7.802837 7.007378 9.202801 8.540022 9.343287 5.410604 4.696847 5.125390 3.106627 3.527145 4.076400 2.455114 0.000000 2.030522 2.401402 6.575588 7.027876 7.511323 8.571455 8.971785 9.299126 5.095777 4.500612 4.627555 2.499091 3.252204 3.423311 1.532352 3.747029 0.000000 5.246303 2.424342 7.915045 8.841531 7.926007 10.203495 9.422448 10.204631 6.594200 5.692550 6.504572 4.460999 4.564575 5.541634 3.766711 1.531039 4.799864 0.000000 6.612185 3.822614 8.528234 9.603640 8.307244 10.858145 9.732148 10.678844 7.334252 6.564916 7.237970 5.523905 5.628950 6.397999 5.006140 2.556772 6.201035 1.546064 0.000000 7.600258 4.998994 9.790279 10.788175 9.461068 12.008817 10.833967 11.735825 8.648428 7.759778 8.673029 6.892596 6.842973 7.861022 6.319888 3.938445 7.362510 2.575041 1.545970 0.000000 8.978743 6.351968 10.605841 11.703431 10.111349 12.826073 11.394120 12.414868 9.574676 8.801679 9.586431 8.045483 8.016035 8.867829 7.579124 5.131693 8.731951 3.955356 2.574924 1.543885 0.000000 8.947157 7.205531 1.111374 2.164044 2.164937 2.787528 2.791093 3.353895 2.147004 3.457833 2.602825 4.850055 4.613433 4.014398 6.356362 7.335000 7.020870 8.547585 9.103553 10.438915 11.195871 0.000000 8.849782 7.085031 2.188786 1.109480 2.833900 2.181037 3.398967 2.836830 2.800009 2.871483 4.084874 5.125876 4.161347 5.080337 6.541017 7.557519 6.826586 8.456904 9.274464 10.357168 11.326260 3.084172 0.000000 8.646058 7.392675 2.191760 1.107190 3.513906 2.194728 3.991609 3.519406 2.787061 3.451823 3.580872 5.107633 4.575519 4.677964 6.519341 7.962363 6.671077 9.090088 9.971008 11.204710 12.201406 2.498219 1.777451 0.000000 9.390277 6.868951 2.191772 3.513576 1.107261 3.988254 2.194575 3.518042 2.773082 3.446949 3.529449 5.053401 4.548222 4.612278 6.478286 6.578348 7.513464 7.510791 7.732224 8.926187 9.466129 2.499725 3.840465 4.354468 0.000000 9.302822 6.756681 2.187813 2.831648 1.109498 3.394220 2.179614 2.833644 2.791655 2.868634 4.057715 5.093941 4.144095 5.044199 6.517230 6.696204 7.342972 7.451381 7.862769 8.903513 9.596893 3.083902 2.660213 3.839053 1.777794 0.000000 10.915987 9.349296 2.845137 2.181351 3.393683 1.110102 2.827804 2.179432 4.248006 5.188495 5.005035 7.029204 6.508438 6.366811 8.536053 9.633954 8.935105 10.736261 11.355177 12.581918 13.360276 2.608144 3.094068 2.507671 4.221784 4.075210 0.000000 11.032429 9.494012 3.526093 2.187193 3.988158 1.107374 3.513008 2.193036 4.741134 5.252438 5.776862 7.355364 6.568318 6.999758 8.810444 9.932453 9.029473 10.892863 11.630636 12.735629 13.612694 3.797766 2.499891 2.529578 5.036864 4.222271 1.779288 0.000000 11.625102 9.090935 3.528021 3.990617 2.186626 3.513111 1.107416 2.193186 4.733895 5.248957 5.746587 7.317846 6.548786 6.956933 8.779892 8.859753 9.668870 9.611688 9.776100 10.781610 11.222327 3.801814 4.225166 5.039223 2.529931 2.497414 3.838932 4.359255 0.000000 11.288951 9.106683 2.850982 3.400634 2.182071 2.829938 1.110047 2.179713 4.247685 5.190824 4.988289 7.009979 6.501008 6.342742 8.521525 8.978780 9.338226 9.967803 10.239584 11.419790 11.934575 2.615815 4.082166 4.228646 2.508502 3.093766 2.655199 3.839663 1.779101 0.000000 12.406251 10.325400 4.013561 3.517885 3.516511 2.191925 2.192383 1.107239 5.482976 6.070726 6.553321 8.298268 7.479569 7.880527 9.816235 10.415386 10.381029 11.267234 11.690274 12.728177 13.349196 4.175378 3.845063 4.361786 4.361535 3.842818 2.501746 2.535472 2.537768 2.501290 0.000000 11.252970 9.049590 3.418830 2.835092 2.834167 2.180116 2.180413 1.109998 4.630748 4.843276 5.922092 7.236954 6.218771 7.096134 8.697511 9.198263 9.230921 9.926685 10.426327 11.378880 12.088482 4.042954 2.663284 3.844258 3.843761 2.660882 3.092418 2.504753 2.504116 3.092724 1.780492 0.000000 7.241712 4.950289 2.778064 3.032565 3.046663 4.333989 4.344218 4.511028 2.183070 1.096663 3.430095 3.441292 2.166362 3.910118 4.727640 5.322654 5.271753 6.096486 6.930015 7.977054 9.001786 3.838252 2.401397 3.526056 3.544496 2.418581 5.106563 4.867736 4.880176 5.117894 5.609566 4.167985 0.000000 7.193935 5.834723 2.760891 3.885830 3.850930 4.950218 4.924711 5.626754 2.175230 3.428109 1.097078 3.445032 3.910966 2.175343 4.739314 5.990505 5.468693 7.409281 8.040885 9.512018 10.336526 2.332973 4.560790 3.744287 3.681278 4.529308 4.761876 5.827430 5.789395 4.737721 6.501004 6.167847 4.341080 0.000000 5.033939 2.619014 4.750322 5.209582 5.188654 6.668238 6.651984 6.981755 3.460582 2.182080 3.909986 2.170462 1.096252 3.426529 2.747194 3.346615 3.265044 4.072468 5.259851 6.307042 7.578495 5.590908 4.686671 5.340753 5.303210 4.661784 7.315596 7.170436 7.141350 7.302698 8.086603 6.667300 2.501830 5.006975 0.000000 4.964438 4.051735 4.739706 5.744960 5.698942 7.081202 7.045061 7.747691 3.455562 3.911375 2.177622 2.178623 3.434736 1.097874 2.769873 4.336177 3.572596 5.862096 6.661431 8.167242 9.129846 4.687636 6.078568 5.482918 5.398533 6.032908 7.076929 7.849367 7.791847 7.042554 8.726788 8.067389 5.007939 2.499988 4.335355 0.000000 3.032291 2.122538 6.385826 7.280704 7.124419 8.753870 8.625060 9.296777 4.886901 4.611099 4.065255 2.170980 3.445136 2.663139 1.112591 2.641427 2.172135 4.050612 5.095239 6.488561 7.635803 6.651480 7.279734 7.090932 6.812445 7.116526 8.977880 9.438588 9.231173 8.850204 10.358679 9.369578 5.566971 4.751708 3.777685 2.427388 0.000000 4.434437 2.120735 7.304364 8.394929 7.565695 9.785465 9.085513 9.973378 5.898412 5.403654 5.359558 3.513560 4.265973 4.204121 2.690582 1.113034 3.997151 2.188862 2.826871 4.262081 5.293151 7.688056 8.270858 8.493466 7.038054 7.390251 10.111140 10.563386 9.431348 9.409368 11.028195 9.929091 6.151274 6.085821 4.268195 4.181048 2.394950 0.000000 5.283640 2.128364 5.925066 7.011663 5.998204 8.344984 7.515223 8.390347 4.616280 3.978270 4.439970 2.796583 3.037131 3.617163 2.738301 1.111565 4.171298 2.190112 2.820437 4.260975 5.285087 6.457537 6.805460 7.276650 5.516944 5.707417 8.769171 9.128758 7.796685 7.952335 9.444375 8.271301 4.590328 5.295021 3.047212 4.037442 2.985817 1.802656 0.000000 4.799461 2.634513 8.773121 9.635767 8.896432 11.048279 10.410644 11.138153 7.387681 6.467894 7.210015 4.996556 5.224774 6.116640 4.000705 2.157951 4.780568 1.106968 2.189142 2.817400 4.259129 9.391093 9.236726 9.795099 8.516655 8.428490 11.577161 11.695750 10.645542 10.947139 12.215524 10.853670 6.901622 8.112698 4.668800 6.326696 4.216093 2.518238 3.093110 0.000000 5.578104 2.636950 7.682421 8.476483 7.631661 9.815483 9.096818 9.769378 6.427709 5.352621 6.568396 4.528774 4.294146 5.737544 4.031400 2.159621 4.920877 1.107594 2.186609 2.817599 4.253838 8.431779 7.970402 8.776618 7.333704 7.024664 10.445050 10.437655 9.254378 9.746445 10.830730 9.384928 5.575905 7.550378 3.599997 6.237631 4.573980 3.094014 2.527673 1.777868 0.000000 2.546687 3.377070 6.330125 6.696746 7.446065 8.213676 8.834782 9.091889 4.923271 4.575058 4.323384 2.695112 3.550181 3.216875 2.191051 4.614036 1.099476 5.794228 7.135791 8.366360 9.693838 6.656278 6.618281 6.191630 7.508236 7.405135 8.481651 8.638673 9.627286 9.111366 10.141147 9.120021 5.412825 5.034101 3.817032 3.254931 2.581886 4.766290 4.893265 5.829775 5.929475 0.000000 2.553832 2.569351 6.620544 6.897257 7.501509 8.438912 8.938901 9.137533 5.198674 4.359505 5.024279 2.866331 3.125316 4.000502 2.184998 4.026125 1.100560 4.839072 6.326583 7.347865 8.786768 7.209847 6.532458 6.578772 7.620899 7.192411 8.923256 8.803805 9.607634 9.419248 10.225718 8.948274 4.937183 5.963022 2.840631 4.384134 3.088536 4.525124 4.421097 4.822049 4.719229 1.815219 0.000000 6.609932 4.135852 8.932223 10.097945 8.776526 11.360263 10.205629 11.230874 7.707937 7.095141 7.416072 5.780062 6.131441 6.495730 5.150712 2.791406 6.388261 2.185807 1.110248 2.178399 2.802278 9.393673 9.871642 10.412905 8.115354 8.453637 11.767371 12.180521 10.282650 10.611203 12.234728 11.072307 7.589303 8.121721 5.901883 6.579762 4.997212 2.603412 3.149434 2.547201 3.102891 7.269129 6.687153 0.000000 7.193938 4.137207 7.866633 9.000421 7.495095 10.167684 8.865066 9.877635 6.796098 6.097386 6.797185 5.382500 5.361602 6.142911 5.175314 2.794656 6.493354 2.186014 1.110342 2.178625 2.796304 8.438205 8.699591 9.462891 6.868067 7.057725 10.658269 10.979882 8.838346 9.371653 10.855190 9.639050 6.408608 7.563849 5.098280 6.497290 5.304243 3.166703 2.600266 3.104645 2.541356 7.349192 6.611983 1.777431 0.000000 7.305382 5.109394 10.503379 11.456513 10.293755 12.742626 11.709682 12.563284 9.274871 8.352671 9.220691 7.257517 7.307290 8.282923 6.468325 4.223791 7.357581 2.801013 2.177647 1.108847 2.182274 11.147136 11.011681 11.792826 9.792602 9.742048 13.314794 13.437632 11.717910 12.289855 13.581992 12.203312 8.615642 10.076127 6.715003 8.512789 6.598203 4.440665 4.790456 2.588024 3.142672 8.399146 7.344981 2.528280 3.092068 0.000000 7.829541 5.104187 9.613650 10.500838 9.227194 11.691704 10.564094 11.370792 8.531245 7.521333 8.729854 6.941578 6.670750 8.007329 6.482820 4.222322 7.442029 2.795316 2.178023 1.109030 2.182311 10.355428 9.972673 10.961098 8.789504 8.560059 12.345757 12.358777 10.476709 11.239798 12.355328 10.920093 7.593869 9.632098 6.015674 8.447508 6.829643 4.790281 4.447383 3.129876 2.581747 8.462164 7.268566 3.092203 2.534273 1.774476 0.000000 9.447326 6.580382 10.115611 11.245198 9.486982 12.277118 10.692450 11.760309 9.204838 8.491647 9.297483 7.986840 7.864411 8.725908 7.729041 5.292654 8.975932 4.279152 2.843235 2.198348 1.106547 10.697971 10.889383 11.822593 8.807861 8.977876 12.805326 13.089624 10.442447 11.230311 12.650879 11.441092 8.635896 10.010366 7.497460 9.052754 7.816496 5.523223 5.211201 4.822356 4.472940 9.887389 9.025100 3.169290 2.611049 3.108639 2.547542 0.000000 9.013501 6.582766 10.967332 12.145715 10.531064 13.285701 11.830008 12.921743 9.899722 9.238548 9.759806 8.262283 8.412531 8.978236 7.714675 5.291623 8.903895 4.281555 2.840878 2.198302 1.106478 11.467937 11.852251 12.600106 9.812368 10.115820 13.745238 14.116941 11.692415 12.284829 13.856502 12.677251 9.550588 10.437847 8.071446 9.111021 7.611270 5.218196 5.506197 4.486630 4.819971 9.831244 9.085870 2.614921 3.155926 2.549370 3.108721 1.786032 0.000000 9.723911 7.196714 11.538430 12.581693 11.003627 13.689708 12.257169 13.236889 10.525518 9.683280 10.598590 8.995862 8.894758 9.881025 8.491096 6.070653 9.562700 4.772714 3.538238 2.203480 1.105521 12.171827 12.145429 13.098473 10.395015 10.427630 14.268932 14.442883 12.040430 12.843277 14.159437 12.849296 9.810290 11.377149 8.372671 10.169029 8.596044 6.278248 6.273897 4.945248 4.942651 10.560873 9.544363 3.817010 3.814054 2.529088 2.530853 1.787183 1.787089 0.000000 C19H29BrO 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 0 324.10669999999976 AuxInfo=1/0/N:21,20,19,8,6,7,18,4,5,10,11,13,14,16,17,3,9,12,15,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:50BrOCCCCCCC3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s9;;s10s12;s11s12;s2s12;s2;s1s15;s16;s18;s19;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s16;s18;s18;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2284227 0.0954016 0.0702489 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= 16836 NPrTT= 82728 LenC2= 13787 LenP2D= 41943. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 6.36D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 253 253 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -828.476589619797 -828.603143409555 -0.126553789758 -828.894339112230 -0.291195702675 -828.894753884916 -0.000414772686 -828.903235525382 -0.008481640466 -828.903707672315 -0.000472146933 -828.903743048412 -0.000035376097 -828.903749702188 -0.000006653776 -828.903749931172 -0.000000228984 -828.903750002972 -0.000000071800 -828.903750007843 -0.000000004870 -828.903750008837 -0.000000000994 -828.903750008898 -0.000000000061 -828.903750008911 -0.000000000014 -828.903750009 14 8.155368250290e+02 -5.067425057414e+03 1.848990736506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=669489086. IVT= 239951 IEndB= 239951 NGot= 2818572288 MDV= 2158924568 LenX= 2158924568 LenY= 2158851766 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571515 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=669263849. 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.81D+02 1.00D+01. AX will form 153 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 7.13D+01 1.57D+00. 150 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.60D-01 3.14D-02. 150 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.57D-05 9.12D-04. 69 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.63D-09 4.64D-06. 3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.55D-13 3.98D-08. 1 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.47D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 676 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.738 22.766 205.179 -0.424 -7.900 176.263 447.695 45.162 295.499 5.786 -35.299 343.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3377.800S Mon May 1 17:47:23 2017 -18.76149 -9.96541 -9.94778 -9.93621 -9.91809 -9.91599 -9.91209 -9.90866 -9.90822 -9.90723 -9.90669 -9.89247 -9.89233 -9.89133 -9.89125 -9.89033 -9.88952 -9.88824 -9.88704 -9.87902 -0.93419 -0.78821 -0.75729 -0.74532 -0.72140 -0.70874 -0.68181 -0.67888 -0.66747 -0.66270 -0.63671 -0.59825 -0.57141 -0.55828 -0.54567 -0.53916 -0.53047 -0.51560 -0.51159 -0.49281 -0.46158 -0.45121 -0.43051 -0.42353 -0.41011 -0.40358 -0.39926 -0.39542 -0.38842 -0.38699 -0.38193 -0.37678 -0.37467 -0.36238 -0.35761 -0.35228 -0.34728 -0.34112 -0.33109 -0.32642 -0.31836 -0.31436 -0.31107 -0.30710 -0.29921 -0.29193 -0.29108 -0.28634 -0.28004 -0.27460 -0.27370 -0.26492 -0.26247 -0.25936 -0.23397 -0.23161 -0.22972 -0.21816 -0.20610 -0.05783 -0.04327 -0.02863 0.04142 0.04777 0.06026 0.06622 0.08133 0.08632 0.08961 0.09079 0.09291 0.09954 0.10089 0.10760 0.10913 0.11297 0.11956 0.12497 0.12721 0.13351 0.13656 0.14758 0.15223 0.15263 0.15524 0.15897 0.16376 0.16423 0.16976 0.17107 0.17345 0.18036 0.18340 0.18474 0.18556 0.19156 0.19348 0.19475 0.20139 0.20662 0.20747 0.21110 0.21269 0.21616 0.21700 0.22782 0.22906 0.23493 0.23725 0.24439 0.24908 0.24984 0.26346 0.27110 0.27738 0.27865 0.28761 0.29202 0.29500 0.29779 0.30111 0.30561 0.30801 0.31279 0.31655 0.32281 0.32904 0.34468 0.34628 0.34868 0.35340 0.36337 0.36360 0.36869 0.37304 0.38292 0.39061 0.39392 0.39531 0.40896 0.41431 0.41693 0.42946 0.43084 0.43525 0.44214 0.44298 0.44832 0.45902 0.46483 0.46824 0.47537 0.48162 0.48727 0.49110 0.49577 0.50222 0.50409 0.50744 0.51683 0.53058 0.53911 0.54675 0.56763 0.58416 0.61797 0.62959 0.64198 0.64896 0.66180 0.68771 0.71914 0.72892 0.74414 0.76006 0.79353 0.80539 0.82518 0.85558 0.86203 0.87751 0.90090 0.90702 0.91577 0.93933 0.95005 0.95782 0.96667 0.97694 0.98358 0.99581 1.00623 1.00743 1.01543 1.03303 1.04456 1.05978 1.06527 1.07271 1.08320 1.08537 1.09402 1.11167 1.11313 1.11924 1.13949 1.14358 1.15144 1.16673 1.16829 1.16942 1.17352 1.18921 1.19788 1.20573 1.20975 1.22350 1.25600 1.28080 1.29784 1.33939 1.37849 1.42342 1.43532 1.45208 1.47959 1.52189 1.77822 6.56400 22.34058 22.48439 22.49687 22.53309 22.57007 22.57800 22.58098 22.59797 22.61450 22.62672 22.64484 22.66269 22.66832 22.67169 22.67641 22.68153 22.70844 22.75175 22.79278 41.56005 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 Br O 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 -0.035972 -0.264256 -0.209340 -0.444480 -0.442902 -0.396515 -0.397280 -0.383568 0.550310 -0.404859 -0.475359 0.431417 -0.398652 -0.433497 -0.100393 -0.257891 -0.732830 -0.396576 -0.340977 -0.352138 -0.693833 0.201373 0.196374 0.215821 0.215464 0.196974 0.192426 0.201530 0.201312 0.192707 0.201196 0.188414 0.230438 0.234810 0.260021 0.233351 0.221799 0.189421 0.200568 0.215350 0.203538 0.291969 0.293836 0.184949 0.184973 0.198762 0.196190 0.208994 0.210005 0.217024 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 Br O C C C C C C C C C C C C C C C C C C C -0.035972 -0.264256 -0.007967 -0.032285 -0.030463 -0.002560 -0.003261 0.006043 0.550310 -0.174421 -0.240548 0.431417 -0.138631 -0.200147 0.121406 0.132098 -0.147026 0.022312 0.028944 0.042814 -0.057809 0.00000 1.46922411e+00 8.00153164e-01 4.15492544e-01 3.04738243e+02 2.27664214e+01 2.05178768e+02 -4.24336418e-01 -7.89971031e+00 1.76263217e+02 -6.0176 -3.5065 -0.0006 0.0000 0.0006 4.2729 15.4763 16.4716 28.4895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1449 15.9598 28.4049 34.3826 39.3117 52.4835 66.8837 77.6832 86.7922 100.6459 102.7047 129.8342 141.8603 175.5550 189.2156 206.5617 222.0816 229.2632 240.2581 263.3200 286.5176 322.1339 343.2615 389.6474 406.1203 413.2202 433.1943 465.0248 480.8040 493.4821 521.4561 543.3200 593.7082 634.1644 647.1523 730.3964 752.9281 764.4681 768.6639 785.5715 792.0446 819.8462 833.8732 840.7884 852.6798 855.2103 861.7182 890.2023 892.7092 893.9157 920.5723 955.5591 961.4779 968.3002 981.5791 989.6177 1002.0253 1012.9632 1025.5339 1050.3839 1052.2591 1068.2975 1070.8761 1076.3177 1077.7540 1102.7525 1114.1172 1122.9576 1137.8799 1150.3859 1165.7226 1179.6029 1184.7797 1200.2644 1204.2049 1207.7793 1224.8452 1230.2525 1249.6785 1257.7166 1259.0209 1263.3893 1276.5534 1279.0951 1285.3384 1291.7010 1304.0968 1308.4733 1319.3451 1326.7076 1328.7459 1335.6727 1340.1995 1345.9649 1352.3260 1355.9856 1382.4963 1388.1935 1392.7103 1412.9354 1423.6304 1461.0868 1463.7398 1464.5620 1466.5422 1468.4959 1469.9157 1476.4332 1477.1458 1477.2842 1485.6853 1491.8101 1498.4431 1580.8673 1618.1207 2926.1061 2946.5331 2952.8915 2955.6297 2964.7143 2965.4751 2965.7026 2966.2452 2970.4525 2971.7959 2972.5753 2979.2396 2990.1994 2996.3850 3024.3986 3025.2115 3027.5900 3031.6319 3033.0664 3043.5997 3056.7554 3061.5536 3069.8419 3072.3234 3107.5346 3119.1016 3132.2399 3145.1346 3151.8922 3.5900 3.3905 1.6189 5.6499 6.4062 3.7570 3.3401 3.9812 3.5050 3.5927 1.6745 2.6926 6.0813 3.0335 3.3859 4.3062 1.8012 1.1194 4.3679 3.2523 4.5161 3.5382 1.8007 4.0091 2.9158 3.6596 3.1380 2.9366 1.6874 3.0191 3.1925 3.7169 3.4755 6.8678 4.1107 1.0695 3.5355 2.2235 1.2084 1.4616 2.5896 3.0142 2.4414 1.9376 1.1976 1.2759 1.6535 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