Gaussian 09 GINC-KIMIK2073 CBGUSER 000190644 EM64L-G09RevD.01 18-Oct-2017 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 329.15936099999976 0 1 AuxInfo=1/0/N:12,17,23,24,10,11,9,14,22,20,18,16,21,15,13,19,8,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s8;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s16;s5;s18s20;s21;s21;s9;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7320.inp" -scrdir="/scratch/" chk=000190644.chk nprocshared=4 mem=3GB #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 000190644 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 3 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 21 21 21 22 23 23 23 24 24 24 2 3 4 7 13 14 19 21 19 8 27 9 10 11 12 25 26 28 29 30 31 32 33 34 35 36 15 16 17 37 38 18 19 20 39 40 41 42 22 43 22 44 23 24 45 46 47 48 49 50 51 52 1.7069 1.6304 1.4715 1.7069 1.3644 1.4582 1.3673 1.4843 1.2181 1.4971 1.0426 1.5553 1.5415 1.5425 1.5234 1.1074 1.1117 1.0954 1.0945 1.0961 1.0961 1.094 1.1011 1.0956 1.0965 1.0961 1.4112 1.4064 1.5174 1.1068 1.109 1.4068 1.4759 1.3912 1.0941 1.0943 1.1019 1.0992 1.3921 1.093 1.4051 1.0919 1.5185 1.5185 1.1128 1.0883 1.0984 1.0956 1.0986 1.097 1.096 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 19 1 1 8 7 7 7 9 9 10 8 8 8 12 12 25 8 8 8 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 2 2 15 3 3 3 17 17 37 13 13 18 13 13 20 14 14 14 40 40 41 15 15 22 5 5 6 16 16 22 5 5 5 23 23 24 18 18 20 21 21 21 47 47 48 21 21 21 50 50 51 1 1 1 1 1 1 2 3 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 7 4 7 7 13 14 21 8 27 27 9 10 11 10 11 11 12 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 16 16 17 37 38 37 38 38 18 19 19 20 39 39 40 41 42 41 42 42 22 43 43 6 15 15 22 44 44 23 24 45 24 45 45 20 46 46 47 48 49 48 49 49 50 51 52 51 52 52 96.5317 114.54 102.4433 114.3085 107.8677 118.4068 118.6569 118.9892 118.3626 122.0484 120.5057 115.4171 111.6381 106.9436 109.4745 110.8931 108.5953 109.2625 114.4167 108.5297 109.5612 109.4708 109.7041 104.7022 112.077 110.9884 111.2591 107.2422 107.4889 107.5609 111.7461 111.1755 112.4912 107.183 107.3313 106.6027 111.7921 110.7638 112.0591 107.4013 107.4565 107.1189 117.0981 121.3092 121.3778 108.7017 112.0962 101.0919 112.4297 112.2358 109.7622 118.5155 120.9308 120.552 118.7439 120.0236 121.2319 111.6074 111.6708 110.8992 107.9132 108.1201 106.4059 120.3844 118.9318 120.6837 121.1942 110.1486 128.6331 120.7193 119.6334 119.6461 102.3154 107.7981 107.1166 114.3176 112.5664 111.9008 120.2015 120.07 119.7281 111.6184 111.3685 111.1685 107.8667 106.4921 108.1105 111.7499 111.5134 110.9745 107.5558 107.3087 107.5196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 21 21 19 19 19 1 1 1 27 27 27 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 8 8 8 25 25 25 26 26 26 2 2 16 16 2 2 15 15 3 3 3 37 37 37 38 38 38 13 13 19 19 13 13 18 18 13 13 39 39 15 15 43 43 16 16 44 44 5 5 5 24 24 24 45 45 45 5 5 5 23 23 23 45 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 3 3 3 7 7 7 7 7 7 13 13 14 14 14 19 19 21 21 21 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 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 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 23 23 23 23 23 24 24 24 24 24 24 24 24 24 13 13 13 14 14 14 8 27 8 27 8 27 15 16 17 37 38 6 15 23 24 45 9 10 11 9 10 11 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 19 18 19 20 39 20 39 40 41 42 40 41 42 40 41 42 22 43 22 43 5 6 5 6 22 44 22 44 20 46 20 46 18 46 18 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -176.0577 63.4277 -66.0882 47.4825 168.1749 -57.8715 136.5066 -26.5481 -122.3348 74.6105 9.4298 -153.6249 117.3526 -67.9032 -94.2741 30.6282 147.4654 0.2261 178.5899 158.5277 -80.624 39.9579 -66.9894 171.5491 53.2857 96.8682 -24.5933 -142.8567 -61.9334 175.5027 61.7267 57.2113 -65.3526 -179.1285 177.2772 54.7133 -59.0627 58.3765 178.2569 -62.0065 -63.5546 56.3258 176.0624 176.778 -63.3416 56.395 50.5089 170.2189 -70.3065 172.6249 -67.6651 51.8095 -66.3003 53.4097 172.8843 -66.7647 173.4972 53.9392 55.2867 -64.4514 175.9906 169.6518 49.9137 -69.6443 171.8941 -8.5814 -2.8462 176.6783 -173.0775 6.6434 1.4415 -178.8376 -166.197 72.9144 -45.5787 69.0971 -51.7914 -170.2846 -55.2309 -176.1194 65.3875 2.4841 -177.6161 -177.0423 2.8575 140.8128 -40.9791 -39.6723 138.5358 0.3527 179.9615 -179.3647 0.2441 -0.7663 179.4797 179.3356 -0.4184 -0.6889 179.0659 179.7023 -0.5428 60.2166 -179.1572 -58.5291 -56.0136 64.6126 -174.7593 174.859 -64.5148 56.1133 -52.1522 -172.5721 67.5834 60.8579 -59.562 -179.4065 -169.6822 69.8978 -49.9467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 312 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 52 52 52 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= 20910 NPrTT= 103872 LenC2= 18589 LenP2D= 56274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.85D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00232 0.00239 0.00385 0.00416 0.00434 0.00491 0.00527 0.00568 0.00599 0.00848 0.00927 0.01158 0.01725 0.01958 0.02058 0.02071 0.02107 0.02110 0.02125 0.02144 0.02162 0.02249 0.02425 0.03321 0.03505 0.04056 0.04639 0.04809 0.05119 0.05236 0.05414 0.05421 0.05460 0.05479 0.05557 0.05579 0.05625 0.05651 0.05674 0.05684 0.05762 0.05785 0.05789 0.05821 0.05940 0.06138 0.07772 0.08688 0.08804 0.09402 0.11870 0.12506 0.12591 0.13788 0.14989 0.15281 0.15468 0.15540 0.15719 0.15845 0.15913 0.15972 0.15993 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16015 0.16025 0.16050 0.16098 0.16100 0.16191 0.16299 0.16376 0.16830 0.18254 0.19189 0.21680 0.22010 0.22091 0.22346 0.22638 0.23385 0.24469 0.24871 0.25408 0.25489 0.26479 0.27535 0.27904 0.28331 0.28704 0.29150 0.30128 0.30522 0.30590 0.31166 0.32294 0.32415 0.32793 0.32851 0.32890 0.33025 0.33534 0.33633 0.33733 0.33769 0.33817 0.33857 0.33928 0.34029 0.34072 0.34115 0.34129 0.34133 0.34179 0.34193 0.34209 0.34292 0.34327 0.34349 0.34399 0.34519 0.34595 0.34701 0.34993 0.35094 0.35318 0.36141 0.39355 0.40117 0.41528 0.41636 0.42354 0.44117 0.44886 0.46101 0.46803 0.51021 0.51587 0.62590 0.84294 0.98494 RFO step: Lambda=-5.66849899D-08. 1 2 0.00126839 0.00000068 0.00000032 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 R52 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 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 3.38367 3.25554 3.00062 3.22740 2.65318 2.81975 2.62530 2.85903 2.38997 2.82769 1.96259 2.95777 2.92619 2.92822 2.91377 2.09561 2.09284 2.08793 2.08797 2.08735 2.08772 2.08800 2.08984 2.08952 2.08845 2.08912 2.69768 2.67308 2.89249 2.09391 2.08576 2.68846 2.81473 2.66380 2.06734 2.09204 2.08337 2.08509 2.65987 2.06648 2.67634 2.06992 2.89034 2.90095 2.08905 2.06859 2.08665 2.08811 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2.90102 2.08904 2.06859 2.08665 2.08812 2.08452 2.08708 2.08886 2.08427 1.72402 2.03972 1.70253 1.92269 1.93961 2.09333 2.12849 2.11074 2.04862 2.18183 1.98910 2.07996 1.93703 1.84839 1.91177 1.94759 1.90281 1.91563 2.01164 1.88260 1.87577 1.91568 1.90580 1.86674 1.94862 1.91918 1.92697 1.88753 1.88598 1.89415 1.93183 1.92103 1.93962 1.89398 1.89549 1.88048 1.95876 1.92592 1.93397 1.87732 1.88874 1.87621 2.08709 2.08849 2.10352 1.93929 1.90754 1.80554 1.95274 1.94949 1.90329 2.06869 2.12687 2.08652 2.09195 2.07178 2.11945 1.91430 1.93317 1.92861 1.90057 1.89161 1.89481 2.11102 2.06603 2.10601 2.12669 1.95033 2.20551 2.10030 2.08505 2.09777 1.83289 1.89816 1.86367 1.99297 1.94705 1.92194 2.08958 2.09412 2.09948 1.93333 1.91620 1.93544 1.89175 1.89270 1.89336 1.93153 1.91516 1.93717 1.88911 1.90309 1.88658 2.80550 0.74631 -1.50796 1.15723 -2.98015 -0.61715 2.77932 -0.08820 -1.71508 1.70058 0.56203 -2.30549 2.07845 -1.15960 -1.66599 0.49738 2.52300 -0.04276 3.06253 2.70292 -1.44007 0.63346 -1.26741 2.89924 0.83452 1.58701 -0.52953 -2.59425 -1.00829 3.12790 1.12068 1.04887 -1.09812 -3.10534 -3.11552 1.02067 -0.98655 0.98997 3.08513 -1.10848 -1.11974 0.97542 3.06500 3.05211 -1.13591 0.95366 1.00591 3.09955 -1.10185 3.12856 -1.06098 1.02080 -1.01650 1.07714 -3.12426 -1.11496 3.07473 0.99870 1.01435 -1.07915 3.12801 3.05549 0.96199 -1.11404 2.99182 -0.20067 -0.05246 3.03823 -3.02370 0.11471 0.02051 -3.12427 -3.06230 1.12256 -0.97793 1.08346 -1.01487 -3.11536 -1.05587 3.12899 1.02850 0.04672 -3.11159 -3.04517 0.07970 2.70050 -0.47938 -0.49250 2.61080 0.01844 -3.13564 -3.11988 0.00922 -0.00890 3.12709 -3.13338 0.00260 -0.02431 3.12291 3.12986 -0.00611 1.07952 -3.11496 -1.02292 -0.99817 1.09054 -3.10061 3.09192 -1.10256 0.98948 -1.03658 -3.12022 1.07894 1.00379 -1.07985 3.11931 -3.07316 1.12639 -0.95764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.006068 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.432445e-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 1 1 1 1 2 3 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 21 21 21 22 23 23 23 24 24 24 2 3 4 7 13 14 19 21 19 8 27 9 10 11 12 25 26 28 29 30 31 32 33 34 35 36 15 16 17 37 38 18 19 20 39 40 41 42 22 43 22 44 23 24 45 46 47 48 49 50 51 52 1.7906 1.7228 1.5879 1.7079 1.404 1.4921 1.3892 1.5129 1.2647 1.4963 1.0386 1.5652 1.5485 1.5495 1.5419 1.1089 1.1075 1.1049 1.1049 1.1046 1.1048 1.1049 1.1059 1.1057 1.1052 1.1055 1.4276 1.4145 1.5306 1.108 1.1037 1.4227 1.4895 1.4096 1.094 1.1071 1.1025 1.1034 1.4075 1.0935 1.4163 1.0954 1.5295 1.5351 1.1055 1.0946 1.1042 1.105 1.1031 1.1044 1.1054 1.1029 -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 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 2 2 2 3 3 4 1 1 19 1 1 8 7 7 7 9 9 10 8 8 8 12 12 25 8 8 8 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 2 2 15 3 3 3 17 17 37 13 13 18 13 13 20 14 14 14 40 40 41 15 15 22 5 5 6 16 16 22 5 5 5 23 23 24 18 18 20 21 21 21 47 47 48 21 21 21 50 50 51 1 1 1 1 1 1 2 3 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 7 4 7 7 13 14 21 8 27 27 9 10 11 10 11 11 12 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 16 16 17 37 38 37 38 38 18 19 19 20 39 39 40 41 42 41 42 42 22 43 43 6 15 15 22 44 44 23 24 45 24 45 45 20 46 46 47 48 49 48 49 49 50 51 52 51 52 52 98.7818 116.8674 97.5447 110.1614 111.1296 119.9419 121.9501 120.945 117.3825 125.0085 113.9702 119.1639 110.9887 105.9073 109.5352 111.5831 109.0199 109.7602 115.2572 107.8635 107.4788 109.7588 109.1939 106.956 111.6513 109.9625 110.4103 108.1434 108.0538 108.5272 110.6856 110.0731 111.1268 108.5179 108.6057 107.7403 112.2286 110.3479 110.8139 107.5599 108.2117 107.5003 119.5743 119.6667 120.5247 111.0997 109.3038 103.4614 111.8858 111.6948 109.0441 118.5257 121.8617 119.5487 119.8585 118.7093 121.432 109.689 110.7591 110.5016 108.8888 108.3834 108.5635 120.9532 118.3742 120.6655 121.854 111.7435 126.3655 120.3395 119.4631 120.1936 105.011 108.7645 106.7797 114.1877 111.5577 110.1198 119.7234 119.9839 120.2918 110.7688 109.7982 110.8928 108.3883 108.4396 108.4805 110.6719 109.7314 110.9927 108.2371 109.0376 108.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 21 21 19 19 19 1 1 1 27 27 27 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 8 8 8 25 25 25 26 26 26 2 2 16 16 2 2 15 15 3 3 3 37 37 37 38 38 38 13 13 19 19 13 13 18 18 13 13 39 39 15 15 43 43 16 16 44 44 5 5 5 24 24 24 45 45 45 5 5 5 23 23 23 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 3 3 3 7 7 7 7 7 7 13 13 14 14 14 19 19 21 21 21 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 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 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 23 23 23 23 23 24 24 24 24 24 24 24 24 13 13 13 14 14 14 8 27 8 27 8 27 15 16 17 37 38 6 15 23 24 45 9 10 11 9 10 11 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 19 18 19 20 39 20 39 40 41 42 40 41 42 40 41 42 22 43 22 43 5 6 5 6 22 44 22 44 20 46 20 46 18 46 18 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 160.7273 42.7436 -86.4177 66.3751 -170.6782 -35.2868 159.2423 -5.0225 -98.2664 97.4688 32.2018 -132.063 119.1111 -66.4196 -95.5034 28.4489 144.5109 -2.4441 175.4774 154.8943 -82.4822 36.3268 -72.5484 166.1855 47.8822 90.9658 -30.3004 -148.6036 -57.7857 179.2047 64.1978 60.0835 -62.926 -177.9329 -178.5213 58.4691 -56.5378 56.7375 176.7798 -63.4931 -64.1443 55.898 175.6251 174.8911 -65.0666 54.6605 57.6305 177.5919 -63.1341 179.2528 -60.7857 58.4882 -58.249 61.7124 -179.0137 -63.83 176.2242 57.2709 58.1662 -61.7796 179.267 175.1133 55.1676 -63.7858 171.4016 -11.5216 -3.0193 174.0575 -173.2309 6.5834 1.1849 -179.0008 -175.49 64.2886 -56.0569 62.0399 -58.1815 -178.527 -60.5257 179.2529 58.9074 2.6843 -178.2769 -174.4619 4.577 154.6939 -27.4985 -28.2584 149.5492 1.0563 -179.6605 -178.7528 0.5304 -0.5075 179.1712 -179.5243 0.1544 -1.3987 178.9237 179.3234 -0.3543 61.8246 -178.4993 -58.6303 -57.2233 62.4528 -177.6782 177.1218 -63.2021 56.6669 -59.4137 -178.7989 61.7979 57.4884 -61.8968 178.6999 -176.1043 64.5105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.15936099999976 AuxInfo=1/0/N:12,17,23,24,10,11,9,14,22,20,18,16,21,15,13,19,8,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s8;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s16;s5;s18s20;s21;s21;s9;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2791248 0.1736128 0.1584027 -18.72841 -13.99220 -10.04230 -9.98107 -9.97292 -9.94579 -9.94251 -9.93140 -9.92264 -9.92080 -9.91514 -9.91391 -9.89755 -9.89599 -9.88062 -9.87762 -9.87243 -9.86729 -9.86537 -6.47543 -4.69229 -4.69103 -4.68971 -1.04097 -1.01185 -0.95995 -0.95553 -0.92023 -0.82049 -0.79953 -0.74445 -0.71294 -0.70765 -0.68936 -0.68184 -0.65640 -0.64155 -0.61872 -0.61403 -0.59391 -0.57275 -0.55928 -0.55401 -0.53176 -0.51140 -0.50284 -0.48591 -0.48391 -0.46778 -0.44951 -0.43640 -0.42878 -0.42213 -0.41945 -0.41304 -0.40756 -0.40184 -0.39921 -0.39244 -0.37919 -0.37654 -0.37292 -0.36322 -0.35940 -0.35503 -0.35238 -0.34449 -0.34129 -0.33774 -0.33245 -0.32972 -0.32916 -0.32596 -0.32531 -0.32169 -0.31134 -0.30859 -0.30249 -0.28921 -0.28827 -0.28361 -0.27857 -0.27665 -0.26928 -0.25628 -0.25052 -0.24933 -0.24086 -0.23821 -0.22386 -0.19886 -0.08407 -0.04862 -0.01565 0.01281 0.03937 0.05822 0.06586 0.07641 0.08716 0.08999 0.09458 0.09912 0.10357 0.10614 0.11000 0.11323 0.11937 0.12402 0.12524 0.13027 0.13140 0.13694 0.14128 0.14428 0.14818 0.15057 0.15804 0.16183 0.16609 0.16930 0.17247 0.17293 0.17935 0.18011 0.18174 0.18689 0.18834 0.19584 0.19606 0.19820 0.20306 0.20428 0.20991 0.21281 0.22076 0.22544 0.22996 0.23396 0.23799 0.24233 0.25476 0.26106 0.26574 0.26782 0.26999 0.27247 0.27350 0.27424 0.28075 0.28930 0.29540 0.29885 0.31309 0.31387 0.31742 0.32931 0.33164 0.33365 0.33945 0.34248 0.34976 0.35381 0.35661 0.36702 0.37258 0.37629 0.37730 0.38254 0.39187 0.39686 0.40298 0.40943 0.41285 0.42011 0.42735 0.43145 0.44196 0.44768 0.45665 0.46767 0.47320 0.47928 0.48362 0.49279 0.50374 0.51678 0.52954 0.53034 0.55027 0.55461 0.56677 0.57309 0.58151 0.59664 0.60988 0.62524 0.63062 0.63586 0.64755 0.66750 0.68651 0.69744 0.71042 0.71512 0.72708 0.75045 0.76810 0.78271 0.81286 0.82149 0.82950 0.84630 0.84746 0.86066 0.88368 0.88651 0.90166 0.91232 0.92856 0.93080 0.93822 0.95306 0.96777 0.97358 0.97825 0.98445 0.99420 0.99816 1.00532 1.01329 1.02901 1.03414 1.05361 1.06593 1.07129 1.08006 1.08800 1.09498 1.09859 1.11151 1.12151 1.12489 1.13220 1.14012 1.14402 1.16160 1.18609 1.18899 1.20267 1.20961 1.21283 1.22460 1.24235 1.24830 1.27373 1.27865 1.28716 1.31214 1.32419 1.33027 1.37256 1.40201 1.41192 1.45784 1.48082 1.65036 1.65696 1.71794 1.76427 1.85293 4.72168 4.73952 4.85110 6.34221 22.28119 22.47017 22.50113 22.50490 22.51073 22.57430 22.58787 22.62245 22.62672 22.63417 22.64557 22.65505 22.66805 22.67134 22.68961 22.69787 22.78445 31.53770 41.51266 41.52003 41.56074 41.57436 41.60529 166.72311 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 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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 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 51 H 1S 2S 52 H 1S 2S 1 -4.8467 -0.7402 4.0056 6.3311 -152.0350 -139.6674 -154.6445 -6.2565 5.5792 4.8147 -3.2527 9.1149 -5.8622 -6.2565 5.5792 4.8147 -226.1687 -97.9008 0.2951 -72.8140 -18.0524 62.8941 -73.4870 -32.5706 -21.0546 7.6523 -5814.9450 -2759.4439 -2306.8995 -80.4588 244.7165 40.5892 78.9575 199.6964 47.4190 -1455.9519 -1382.4141 -871.3728 46.7302 36.7445 -39.8100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.15936099999976 AuxInfo=1/0/N:12,17,23,24,10,11,9,14,22,20,18,16,21,15,13,19,8,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s8;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s16;s5;s18s20;s21;s21;s9;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511332 0.1589608 0.1458087 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= 292 292 292 294 295 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 103872 LenC2= 18300 LenP2D= 54808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.73D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1434.44979606396 -1434.39767629375 0.052119770215 -1434.91416261758 -0.516486323828 -1432.76008151264 2.154081104933 -1435.01754378367 -2.257462271029 -1435.20313104274 -0.185587259067 -1435.22133389319 -0.018202850451 -1435.22714441202 -0.005810518830 -1435.22777963672 -0.000635224696 -1435.22790471732 -0.000125080601 -1435.22814830905 -0.000243591738 -1435.22814899002 -0.000000680966 -1435.22814984256 -0.000000852534 -1435.22815321640 -0.000003373845 -1435.22815361841 -0.000000402013 -1435.22815362821 -0.000000009793 -1435.22815362909 -0.000000000882 -1435.22815362932 -0.000000000227 -1435.22815362928 0.000000000041 -1435.22815363 19 1.430333510630e+03 -8.495589998594e+03 3.064991514184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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. -1.90683228e+00 -2.91198279e-01 1.57593923e+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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.055727213 0.041209804 0.071203811 -0.011406813 0.010155102 -0.009656063 0.010660740 0.025210675 -0.015813936 0.089674541 -0.066684833 -0.058139281 -0.011170318 -0.011610308 -0.007388189 0.043433219 0.046270005 0.023318580 -0.002784467 -0.007626699 0.016786441 0.007616268 0.001340697 -0.001871112 0.005563816 -0.003752435 -0.004762271 -0.002174549 0.002237354 -0.001205778 0.004900722 0.001774330 -0.003847534 -0.003163569 -0.003916860 0.002524320 -0.012711878 -0.015922091 0.003197137 -0.000600038 0.022087631 -0.000677240 0.002134357 -0.004438181 -0.004016065 0.006808294 0.006665983 -0.005548436 -0.009338784 -0.002939702 -0.005953791 -0.009865577 0.002307080 0.008012966 -0.028549318 -0.036370885 -0.017427290 0.001313903 -0.013348148 -0.001864359 -0.003245019 0.001771718 -0.003073940 -0.002027772 -0.010815632 -0.000772311 -0.007231433 0.003545891 -0.003406264 0.005886226 0.002259318 0.009493124 0.001030538 0.001195019 0.002230525 -0.001565902 0.004197593 0.001598483 0.005235497 -0.000730505 -0.013466602 -0.006438770 -0.002243269 0.001440850 0.005344830 -0.003751739 0.001986895 0.000602294 0.006059999 -0.001255844 -0.002816389 0.006077684 0.001052468 0.004210272 -0.003625107 0.006293110 -0.002223572 -0.001668752 -0.002460556 -0.000607057 -0.000434374 0.006760254 0.000186806 -0.005648331 -0.001133165 -0.002882472 0.001890770 -0.002439931 0.000666539 0.000219754 -0.001043992 -0.007680545 0.000077412 0.002016577 -0.000531066 0.001966847 -0.000201372 -0.004472572 0.007065668 0.002245997 0.001189867 0.000534359 0.002151776 0.003182504 0.003194392 -0.001717219 -0.000491544 -0.000080021 0.000675158 0.000944512 -0.001932217 -0.001278508 -0.003332038 -0.002366795 0.003212805 -0.002067638 -0.003843314 0.001022400 0.000306690 -0.003861664 0.003148168 -0.002622776 0.004935363 0.002966929 0.001408859 0.001952378 -0.003208079 -0.003747220 -0.004566445 -0.001856299 -0.003505771 0.004762412 0.001788662 0.002680785 0.001213066 0.000357991 0.089674541 0.015578966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.26844701568 -1435.26847401948 -0.000027003806 -1435.26847189429 0.000002125194 -1435.26847426227 -0.000002367978 -1435.26847430936 -0.000000047090 -1435.26847431232 -0.000000002963 -1435.26847431413 -0.000000001810 -1435.26847431414 -0.000000000007 -1435.26847431414 -0.000000000007 -1435.26847431 9 1.428717539802e+03 -8.316135252449e+03 2.976511638721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -76.498884 -18.813345 -18.791655 -18.778221 -18.772925 -18.734664 -13.996896 -10.044673 -9.983671 -9.973699 -9.948395 -9.948232 -9.937276 -9.924039 -9.923339 -9.917553 -9.914809 -9.901199 -9.901018 -9.884916 -9.881638 -9.880712 -9.878502 -9.873797 -6.467614 -4.684841 -4.683550 -4.682896 -1.016887 -0.968951 -0.937553 -0.928634 -0.873472 -0.821090 -0.790523 -0.737989 -0.712982 -0.702347 -0.683363 -0.678137 -0.655733 -0.638454 -0.620856 -0.607622 -0.586110 -0.566096 -0.557308 -0.549947 -0.530136 -0.509701 -0.496151 -0.486048 -0.473810 -0.454229 -0.437858 -0.431857 -0.421949 -0.419519 -0.415011 -0.412431 -0.403674 -0.400492 -0.395850 -0.383836 -0.377040 -0.373081 -0.368726 -0.363541 -0.360266 -0.355164 -0.347488 -0.344078 -0.341682 -0.336288 -0.333771 -0.329499 -0.328150 -0.327067 -0.323413 -0.320752 -0.311642 -0.308409 -0.299694 -0.292324 -0.286472 -0.281551 -0.278351 -0.272370 -0.266998 -0.249439 -0.244709 -0.238455 -0.234749 -0.229942 -0.221102 -0.201624 -0.092204 -0.053353 -0.027431 -0.013368 0.009869 0.046010 0.054022 0.065392 0.075100 0.082461 0.088042 0.092138 0.102297 0.104691 0.106281 0.110974 0.115443 0.116265 0.119936 0.127474 0.129008 0.132896 0.134162 0.141566 0.144386 0.148189 0.157372 0.158981 0.160460 0.161754 0.166243 0.168762 0.171505 0.175064 0.176040 0.180222 0.182313 0.185929 0.189873 0.193619 0.195053 0.201464 0.202515 0.206273 0.209916 0.211788 0.219233 0.225393 0.226649 0.234568 0.252287 0.254171 0.257089 0.261905 0.262313 0.266920 0.268739 0.275259 0.278306 0.281010 0.291877 0.297169 0.299093 0.302209 0.312803 0.317324 0.326524 0.327030 0.329577 0.337796 0.339178 0.348875 0.352857 0.355342 0.359573 0.362320 0.363685 0.371993 0.372455 0.382051 0.391065 0.396388 0.400420 0.401149 0.408231 0.414068 0.420228 0.432071 0.435949 0.449140 0.453871 0.464781 0.469384 0.473060 0.482344 0.494443 0.497013 0.506391 0.510390 0.521274 0.534685 0.554316 0.566333 0.581930 0.596465 0.608076 0.611874 0.623889 0.642222 0.646454 0.664871 0.683702 0.698764 0.714396 0.721226 0.746533 0.752369 0.780429 0.805267 0.810422 0.820156 0.833214 0.841283 0.854703 0.870012 0.874681 0.881726 0.903203 0.909222 0.914786 0.936018 0.939732 0.949204 0.950498 0.956282 0.982030 0.986583 0.992353 0.996210 1.008417 1.010680 1.027184 1.037042 1.047445 1.060373 1.063346 1.065620 1.076390 1.081907 1.091135 1.094558 1.108229 1.116409 1.121314 1.127657 1.134629 1.146871 1.157289 1.176671 1.187665 1.198471 1.206514 1.216425 1.225005 1.243130 1.254901 1.273043 1.281997 1.302072 1.314923 1.326721 1.369556 1.405178 1.458843 1.475811 1.607467 1.643363 1.708630 1.768771 1.809963 4.701607 4.761049 4.782879 6.302621 22.259564 22.470893 22.490443 22.493723 22.503456 22.566178 22.574910 22.613522 22.619028 22.622769 22.635504 22.649262 22.652495 22.659228 22.673749 22.681065 22.764879 31.533688 41.489573 41.504769 41.527504 41.554821 41.578600 166.667869 106.133497 29.115389 29.116381 29.117387 29.116765 29.118505 22.046098 15.956515 15.956472 15.960780 15.960071 15.962901 15.952881 15.954490 15.955891 15.955659 15.953983 15.956172 15.956209 15.955954 15.957773 15.956748 15.955678 15.957241 15.609989 14.675369 14.676302 14.675246 2.471400 2.488653 2.790425 2.632450 2.745311 1.915751 1.579739 1.537301 1.597086 1.641662 1.715757 1.612593 1.379814 1.369085 1.341215 1.757818 1.816079 1.541337 1.422061 1.617815 1.646414 1.588731 1.449705 1.477863 1.657538 1.635665 1.519574 1.436826 1.618991 1.238863 1.225147 1.316112 1.482408 1.083276 1.268295 1.314686 1.120580 1.632776 1.378627 1.282945 1.163581 1.104069 1.679353 1.488304 1.290214 1.197851 1.180411 1.294914 1.450716 1.257773 1.392804 1.382111 1.230653 1.592553 1.794582 1.213810 1.444197 1.528847 1.681221 1.826379 2.293773 2.200219 1.532022 2.240197 2.112498 2.215983 1.660749 1.894265 1.920318 2.005863 2.951715 1.903794 2.572516 2.367945 2.237372 1.924866 1.465388 1.593965 1.438442 1.083353 1.181766 1.295908 1.452043 1.465084 1.150532 1.390182 1.400407 1.318962 1.165782 1.146967 1.339536 1.245325 1.305425 1.028192 1.224423 1.347285 1.615156 1.323326 1.287888 1.116111 1.220082 1.610312 1.130597 1.120560 1.465165 1.104534 1.204619 1.074875 1.217770 1.239119 1.216136 1.336827 1.321840 1.548785 1.284029 1.487856 1.668167 1.474007 1.461144 1.417194 1.552228 1.470164 1.473421 1.480309 1.522710 1.504693 1.635538 1.467256 1.598440 1.572712 1.471637 1.589802 1.565480 1.274770 1.615254 1.738061 1.492304 1.565702 1.780421 1.911551 1.786098 1.719402 2.021293 1.732263 1.885124 1.789901 2.043958 1.872116 2.072508 2.146141 2.001942 2.115738 2.315169 2.311495 1.998826 2.123609 2.246914 2.027414 2.308490 2.221132 2.094108 2.458292 2.197646 1.989997 2.177027 2.374443 2.211509 2.041090 1.847233 2.265924 2.022487 2.280566 1.912916 2.988325 2.400557 2.169870 2.308187 2.222195 2.474955 2.448629 2.506035 2.609513 2.440740 2.472368 2.660562 2.620419 2.780059 2.632520 2.772954 2.723092 2.793094 2.761525 2.728743 2.741289 2.924533 2.874658 2.833571 2.822635 2.981353 3.038858 2.882947 3.001414 2.876336 2.878137 2.998523 2.943576 2.934905 2.991366 2.841494 2.924645 3.003279 2.731799 2.780757 2.948594 2.673584 2.792210 2.718771 2.841853 2.639837 2.644691 2.723781 2.630071 2.696161 2.686955 2.665736 2.833880 2.676183 2.840847 2.829338 2.797122 2.770294 2.840150 2.863222 2.930360 2.819429 2.972713 2.819572 2.885608 2.806809 2.786263 3.283289 3.203036 3.439976 4.985106 5.044225 5.079145 5.314906 5.388012 11.503502 11.471555 11.493293 25.483686 57.409241 57.413563 57.410959 57.406402 57.413692 57.404187 57.401218 57.377794 57.395350 57.401645 57.382914 57.383773 57.391688 57.395331 57.389030 57.390364 57.382103 80.071215 105.847907 105.849525 105.846148 105.840899 105.840151 431.508873 1.428717539802D+03 PT16747.800S 2017-10-18T07:38:13.000+02:00 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|51 H 1S|2S|52 H 1S|2S 0.74217 1.22741 0.95299 1.02759 1.01607 0.17190 1.83059 1.83186 1.83226 0.16547 0.16457 0.16487 0.56463 0.58977 0.59549 0.21012 0.23363 0.26387 1.13223 0.85944 0.92402 0.95014 1.10714 1.09527 1.27799 0.39226 0.31370 0.50044 1.13228 0.85946 0.92793 0.94902 1.15305 1.04260 1.26814 0.39769 0.28058 0.47649 1.13249 0.85916 0.95292 1.00545 1.11281 1.13668 1.16158 0.38983 0.42807 0.42677 1.13236 0.85928 0.94812 0.90126 1.05805 1.16734 1.21126 0.19484 0.37113 0.42060 1.13239 0.85928 0.96187 0.85995 1.23786 1.11132 1.07777 0.38328 0.28275 0.36212 1.15918 0.83117 0.79420 0.87111 0.99664 1.18574 0.91830 0.32072 0.53160 0.24423 1.17448 0.81406 0.73906 0.44213 0.80905 0.87148 0.83578 -0.04006 -0.02268 -0.02902 1.17429 0.81419 0.72316 0.62862 0.88482 0.84999 0.92784 0.10591 0.06649 0.19811 1.17422 0.81424 0.72530 0.71338 0.92672 0.92844 0.87028 0.24672 0.24165 0.14879 1.17422 0.81422 0.72381 0.70976 0.87404 0.91782 0.93453 0.14965 0.22559 0.21885 1.17419 0.81427 0.72280 0.69299 0.89735 0.91305 0.91752 0.16595 0.21922 0.21946 1.17438 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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 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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 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 51 H 1S 2S 52 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|51 H 1S|2S|52 H 1S|2S 0.74225 1.22731 0.95435 1.02650 1.03040 0.25586 1.82752 1.83071 1.83017 0.16609 0.16467 0.16557 0.52794 0.57478 0.56312 0.26760 0.22734 0.26480 1.13236 0.85938 0.93346 0.95106 1.03562 1.09318 1.29324 0.37524 0.35431 0.51722 1.13246 0.85933 0.94114 0.95385 1.23114 0.96034 1.20221 0.47538 0.25418 0.46571 1.13271 0.85903 0.96615 1.01068 1.07354 1.04772 1.19337 0.42400 0.40705 0.48018 1.13241 0.85925 0.94972 0.91449 1.07582 1.18553 1.15046 0.24818 0.40168 0.36696 1.13246 0.85925 0.96347 0.87719 1.17675 1.09064 1.12731 0.35839 0.32736 0.39100 1.15922 0.83112 0.79835 0.87855 0.98940 1.19997 0.90197 0.33147 0.56700 0.23441 1.17451 0.81405 0.73921 0.45670 0.81306 0.89027 0.80127 -0.03209 -0.01101 -0.01533 1.17432 0.81421 0.72459 0.62486 0.87916 0.84798 0.92483 0.11653 0.06906 0.16570 1.17425 0.81426 0.72471 0.71271 0.91881 0.90970 0.87983 0.22602 0.21823 0.17008 1.17425 0.81423 0.72380 0.71505 0.87699 0.91127 0.92251 0.15603 0.21319 0.20343 1.17424 0.81433 0.72275 0.69806 0.88845 0.90386 0.91358 0.17643 0.20748 0.22596 1.17447 0.81384 0.77139 0.34371 0.83984 0.79881 0.87914 0.04885 0.02148 0.05911 1.17446 0.81418 0.75099 0.60239 0.89918 0.72174 0.94436 0.11601 0.07284 0.14588 1.17429 0.81385 0.74863 0.47822 0.88698 0.88877 0.85034 0.01467 -0.03420 0.06713 1.17437 0.81405 0.75550 0.53872 0.88877 0.88942 0.84402 0.18190 0.03600 0.19652 1.17423 0.81439 0.72850 0.67356 0.88155 0.92484 0.91110 0.14646 0.20091 0.19301 1.17441 0.81398 0.75605 0.56169 0.87303 0.88619 0.84338 0.18305 0.03337 0.19580 1.17461 0.81381 0.80355 0.25578 0.79124 0.83819 0.81520 0.04202 0.12382 0.11332 1.17444 0.81412 0.76011 0.52857 0.85464 0.91007 0.82946 0.05946 0.10772 0.16114 1.17452 0.81406 0.75226 0.53453 0.90456 0.83630 0.77768 0.02695 0.10911 0.03042 1.17439 0.81416 0.75328 0.52898 0.86844 0.91300 0.83194 0.11042 0.13791 0.10784 1.17423 0.81432 0.72647 0.69158 0.85941 0.92932 0.93051 0.11944 0.21825 0.21885 1.17423 0.81434 0.72734 0.68242 0.93642 0.91595 0.86583 0.23434 0.19974 0.13028 0.51368 0.29907 0.51045 0.24920 0.46094 0.09612 0.51129 0.26292 0.51001 0.27550 0.51004 0.26768 0.51022 0.27217 0.51018 0.27902 0.50863 0.24092 0.51281 0.27675 0.51051 0.27163 0.51021 0.25916 0.51191 0.26923 0.51498 0.26314 0.50721 0.21322 0.50718 0.29280 0.50729 0.23666 0.50859 0.26128 0.51238 0.22285 0.51453 0.24923 0.51297 0.25273 0.51497 0.25053 0.50842 0.26885 0.50765 0.28228 0.50880 0.25409 0.50804 0.27057 0.50751 0.27508 0.50904 0.24311 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 P O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.353030 -0.545057 -0.475736 -0.594432 -0.284500 -0.303808 -0.891468 0.369365 -0.341232 -0.748596 -0.710760 -0.725147 0.249377 -0.242034 0.111304 -0.319267 -0.648541 -0.320946 0.228448 -0.199737 0.039608 -0.240346 -0.682386 -0.680885 0.187250 0.240345 0.442944 0.225798 0.214496 0.222271 0.217606 0.210793 0.250450 0.210444 0.217865 0.230627 0.218850 0.221881 0.279563 0.200019 0.256045 0.230128 0.264773 0.236245 0.234300 0.234506 0.222731 0.210071 0.237108 0.221385 0.217406 0.247846 0.00000 -1.82672950e+00 4.07073074e-01 1.62740496e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6431 1.0347 4.1365 6.3039 -151.8308 -137.1121 -151.6773 5.0427 5.2418 3.9425 -4.9574 9.7613 -4.8039 5.0427 5.2418 3.9425 -210.3244 -32.1637 32.5692 -60.3438 13.6425 85.0269 -73.4937 -15.1265 -29.6609 -10.8907 -6023.6824 -2687.1383 -3109.4943 -375.4918 348.6344 -259.2337 -61.8331 286.9392 -58.9157 -1440.5410 -1537.5387 -938.5905 -18.4255 82.0643 -156.2943 0 -1435.2684743 4.997E-9 1.458E-5 -3.6857267,7.2573075,-3.5715808,3.7490988,3.89712,2.9311204 C01[X(C17H28N1O5P1)] -1.8267295 0.4070731 1.627405 @ 0.000028541 0.000015579 0.000031896 -0.000043603 -0.000036941 0.000000156 0.000057711 0.000021907 0.000028680 -0.000017000 0.000011110 0.000006249 -0.000020872 -0.000005537 0.000010257 0.000013974 0.000032244 0.000011705 0.000056730 -0.000015569 0.000000509 -0.000020308 0.000014095 -0.000009278 0.000004462 -0.000013401 0.000002736 -0.000008722 0.000020030 0.000001273 0.000012058 -0.000010921 -0.000012331 -0.000011419 -0.000005802 0.000032618 -0.000003626 0.000031393 0.000011774 -0.000036227 -0.000010349 -0.000042598 0.000006562 -0.000014601 -0.000003509 -0.000002740 -0.000017028 -0.000008882 -0.000030456 -0.000006771 0.000016455 -0.000003392 0.000005162 0.000012824 -0.000006797 -0.000027267 -0.000027777 0.000001361 0.000000155 0.000009400 0.000004175 0.000021236 -0.000016426 0.000006442 0.000001682 -0.000001366 -0.000020509 -0.000006392 -0.000014412 0.000015489 -0.000019847 0.000023342 -0.000001064 0.000000881 0.000006150 0.000000937 0.000005722 0.000003861 -0.000025977 -0.000007153 -0.000004026 0.000003691 0.000002165 -0.000008733 0.000001241 0.000002886 -0.000012146 0.000005628 -0.000001798 -0.000006183 -0.000000062 0.000006314 -0.000004317 -0.000011846 0.000003504 0.000004145 0.000001655 0.000011887 -0.000003638 0.000011019 0.000002547 -0.000000864 -0.000000875 0.000007868 -0.000007397 0.000001692 0.000003066 -0.000010629 0.000003730 -0.000017139 0.000009712 0.000001936 -0.000012726 -0.000010670 -0.000000019 0.000003167 0.000004378 0.000013430 0.000002694 -0.000009074 0.000003992 0.000000320 -0.000010037 -0.000001457 -0.000002927 -0.000005327 0.000001607 -0.000002756 -0.000000494 -0.000000720 -0.000004073 0.000004571 0.000001835 -0.000001834 -0.000000511 0.000004218 -0.000003457 0.000006706 0.000001469 0.000002521 0.000004033 0.000009397 0.000000837 0.000000819 0.000002596 -0.000002474 0.000002158 -0.000000085 0.000005201 -0.000003394 -0.000007314 0.000005016 -0.000008224 -0.000002490 0.000005573 -0.000004162 329.15936099999976 AuxInfo=1/0/N:12,17,23,24,10,11,9,14,22,20,18,16,21,15,13,19,8,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s8;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s16;s5;s18s20;s21;s21;s9;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000190644 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H28NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.15936099999976 0 1 AuxInfo=1/0/N:12,17,23,24,10,11,9,14,22,20,18,16,21,15,13,19,8,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s8;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s16;s5;s18s20;s21;s21;s9;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8471.inp" -scrdir="/scratch/" chk=000190644-Freq.chk nprocshared=4 mem=3GB #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 000190644 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000480 0.000084 0.107224 0.023976 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.232230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2475.6375741134 304 700 304 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C17H28NO5P 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 0 329.15936099999976 AuxInfo=1/0/N:12,17,23,24,10,11,9,14,22,20,18,16,21,15,13,19,8,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,24.4/rA:52P4OOO1OO1NCCCCCC3CC3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s8;s8;s9;s2;s3;s13;s13;s14;s15;s5s6s15;s16;s5;s18s20;s21;s21;s9;s9;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s16;s17;s17;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511332 0.1589608 0.1458087 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= 20910 NPrTT= 103872 LenC2= 18300 LenP2D= 54808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.73D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 294 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1434.48748646309 -1434.17973824946 0.307748213625 -1434.71356223777 -0.533823988304 -1433.43915765683 1.274404580939 -1435.20050814401 -1.761350487180 -1435.20859682498 -0.008088680970 -1435.26471091415 -0.056114089173 -1435.26757199963 -0.002861085481 -1435.26818707920 -0.000615079572 -1435.26828695323 -0.000099874023 -1435.26829251585 -0.000005562629 -1435.26840288664 -0.000110370787 -1435.26840369960 -0.000000812960 -1435.26840103179 0.000002667809 -1435.26840771340 -0.000006681609 -1435.26840795695 -0.000000243546 -1435.26840796290 -0.000000005951 -1435.26840796339 -0.000000000493 -1435.26840796357 -0.000000000176 -1435.26840796361 -0.000000000039 -1435.26840796 20 1.428717827644e+03 -8.316135090286e+03 2.976511280566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 402653184 MDV= 402462487 LenX= 402462487 LenY= 402369630 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652356 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= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 3.92D+02 8.69D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.40D+02 2.83D+00. 156 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 4.25D-01 5.07D-02. 156 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.26D-04 6.01D-04. 86 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.44D-08 1.13D-05. 7 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.64D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.01D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 720 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.035 -0.144 246.936 12.737 -21.930 203.888 441.113 15.451 446.840 31.938 -64.576 332.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11161.700S 2017-10-18T08:25:02.000+02:00 -76.49890 -18.81334 -18.79167 -18.77821 -18.77293 -18.73468 -13.99691 -10.04467 -9.98369 -9.97370 -9.94840 -9.94821 -9.93727 -9.92403 -9.92334 -9.91755 -9.91481 -9.90120 -9.90103 -9.88491 -9.88161 -9.88071 -9.87851 -9.87378 -6.46763 -4.68486 -4.68356 -4.68291 -1.01689 -0.96895 -0.93756 -0.92863 -0.87347 -0.82110 -0.79051 -0.73799 -0.71298 -0.70235 -0.68336 -0.67814 -0.65573 -0.63846 -0.62086 -0.60762 -0.58611 -0.56610 -0.55731 -0.54995 -0.53014 -0.50970 -0.49615 -0.48605 -0.47381 -0.45423 -0.43786 -0.43186 -0.42195 -0.41952 -0.41501 -0.41243 -0.40367 -0.40047 -0.39585 -0.38385 -0.37703 -0.37309 -0.36873 -0.36354 -0.36027 -0.35517 -0.34749 -0.34408 -0.34169 -0.33630 -0.33377 -0.32950 -0.32815 -0.32707 -0.32341 -0.32076 -0.31165 -0.30841 -0.29969 -0.29232 -0.28648 -0.28155 -0.27835 -0.27237 -0.26700 -0.24944 -0.24471 -0.23846 -0.23476 -0.22995 -0.22111 -0.20163 -0.09221 -0.05335 -0.02745 -0.01337 0.00985 0.04601 0.05398 0.06538 0.07510 0.08245 0.08803 0.09214 0.10230 0.10470 0.10627 0.11097 0.11545 0.11626 0.11994 0.12747 0.12901 0.13290 0.13416 0.14157 0.14438 0.14819 0.15737 0.15898 0.16045 0.16175 0.16625 0.16876 0.17151 0.17506 0.17604 0.18022 0.18231 0.18593 0.18986 0.19363 0.19506 0.20147 0.20252 0.20625 0.20992 0.21178 0.21922 0.22539 0.22665 0.23457 0.25227 0.25415 0.25709 0.26191 0.26231 0.26692 0.26874 0.27525 0.27829 0.28100 0.29187 0.29715 0.29910 0.30220 0.31280 0.31732 0.32654 0.32704 0.32956 0.33779 0.33919 0.34888 0.35287 0.35536 0.35957 0.36232 0.36369 0.37200 0.37245 0.38204 0.39107 0.39635 0.40044 0.40117 0.40822 0.41407 0.42025 0.43198 0.43596 0.44913 0.45387 0.46476 0.46938 0.47304 0.48237 0.49447 0.49697 0.50638 0.51038 0.52127 0.53465 0.55429 0.56634 0.58194 0.59657 0.60808 0.61186 0.62390 0.64220 0.64641 0.66482 0.68370 0.69878 0.71441 0.72124 0.74656 0.75236 0.78043 0.80530 0.81042 0.82015 0.83325 0.84130 0.85471 0.87000 0.87464 0.88173 0.90320 0.90919 0.91477 0.93603 0.93973 0.94921 0.95050 0.95632 0.98202 0.98657 0.99237 0.99621 1.00844 1.01068 1.02720 1.03705 1.04745 1.06039 1.06335 1.06562 1.07640 1.08190 1.09115 1.09455 1.10823 1.11643 1.12131 1.12765 1.13463 1.14687 1.15731 1.17667 1.18767 1.19848 1.20652 1.21642 1.22501 1.24314 1.25491 1.27304 1.28198 1.30208 1.31494 1.32673 1.36957 1.40520 1.45884 1.47579 1.60742 1.64337 1.70861 1.76876 1.80991 4.70159 4.76102 4.78284 6.30261 22.25957 22.47089 22.49045 22.49373 22.50347 22.56618 22.57491 22.61352 22.61903 22.62278 22.63551 22.64927 22.65249 22.65923 22.67376 22.68108 22.76488 31.53368 41.48957 41.50477 41.52749 41.55482 41.57859 166.66785 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 P O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.352668 -0.544863 -0.475729 -0.594187 -0.284527 -0.303892 -0.891622 0.370405 -0.341324 -0.748897 -0.710998 -0.725041 0.248949 -0.242150 0.111086 -0.319035 -0.648440 -0.320814 0.228521 -0.199682 0.039662 -0.240344 -0.682435 -0.680914 0.187181 0.240294 0.442970 0.225737 0.214469 0.222285 0.217638 0.210834 0.250499 0.210363 0.217850 0.230573 0.218888 0.221900 0.279659 0.199999 0.256015 0.230102 0.264739 0.236228 0.234285 0.234488 0.222741 0.210098 0.237126 0.221386 0.217408 0.247852 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 P O O O O O N C C C C C C C C C C C C C C C C C 1.352668 -0.544863 -0.475729 -0.594187 -0.284527 -0.303892 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