Gaussian 09 GINC-KIMIK2069 CBGUSER 000200400 EM64L-G09RevD.01 5-Nov-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 338.67820319999976 0 1 AuxInfo=1/0/N:11,13,17,18,23,24,15,16,21,22,10,6,7,8,9,14,19,25,12,20,1,2,4,5,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:49ClFONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s3s13;s12;s12;s15;s16;s1s17s18;s3;s20;s20;s21;s22;s2s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30082.inp" -scrdir="/scratch/" chk=000200400.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 000200400 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 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 19 25 14 20 6 7 10 8 9 12 8 26 27 9 28 29 30 31 32 33 11 34 35 13 36 37 15 16 14 38 39 40 41 17 42 18 43 19 44 19 45 21 22 23 46 24 47 25 48 25 49 1.7258 1.3366 1.4625 1.3751 1.4995 1.5 1.5003 1.4962 1.4961 1.4192 1.5418 1.1116 1.1125 1.5422 1.1121 1.1116 1.1135 1.1137 1.1138 1.1137 1.5392 1.1126 1.1108 1.5303 1.1098 1.1074 1.4175 1.4175 1.5274 1.1096 1.1095 1.1026 1.1028 1.3918 1.0893 1.3918 1.0893 1.3968 1.0906 1.3968 1.0906 1.4006 1.4143 1.4002 1.0851 1.3885 1.0887 1.3942 1.0898 1.4042 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 4 11 11 34 10 10 10 13 13 36 5 5 15 11 11 11 14 14 38 3 3 3 13 13 40 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 3 3 21 20 20 23 20 20 24 21 21 25 22 22 25 2 2 23 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 7 10 10 9 12 12 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 15 16 16 14 38 39 38 39 39 13 40 41 40 41 41 17 42 42 18 43 43 19 44 44 19 45 45 17 18 18 21 22 22 23 46 46 24 47 47 25 48 48 25 49 49 23 24 24 118.1729 109.3105 111.2983 110.9001 110.6043 117.9389 117.9382 109.348 108.3763 112.936 109.0785 109.731 107.2819 109.2716 113.0102 108.3783 109.7289 108.8732 107.4822 109.3045 111.2997 109.6038 109.9547 109.1274 107.5105 109.3992 109.6115 111.302 109.0859 109.8924 107.5064 108.6357 108.8345 113.2304 109.1703 110.4647 106.4186 110.8145 109.1043 110.1256 110.6696 110.4105 105.5833 120.5097 120.5241 118.6953 110.8498 110.966 110.9289 109.4046 109.3913 105.1357 102.4729 108.5913 108.7155 112.9447 112.8604 110.7859 120.6091 120.1933 119.1914 120.6093 120.196 119.1888 119.3195 120.3548 120.3256 119.3195 120.3546 120.3259 119.2772 119.2773 121.4455 125.5433 112.4422 122.0146 118.8313 121.7045 119.4642 119.0959 119.2599 121.6442 118.5939 120.2123 121.1938 118.3411 120.7344 120.9245 118.6153 118.2615 123.1232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 5 5 16 16 5 5 15 15 11 11 11 38 38 38 39 39 39 12 12 42 42 12 12 43 43 15 15 44 44 16 16 45 45 3 3 22 22 3 3 21 21 20 20 46 46 20 20 47 47 21 21 48 48 22 22 49 49 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 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 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 13 40 41 21 22 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 6 30 31 6 30 31 7 32 33 7 32 33 15 16 15 16 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 17 42 17 42 18 43 18 43 3 40 41 3 40 41 3 40 41 19 44 19 44 19 45 19 45 1 18 1 18 1 17 1 17 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 2 24 2 24 2 23 2 23 179.5593 -60.7279 59.8876 0.0149 179.9902 -60.9678 -179.7635 61.5197 176.1906 57.3948 -61.322 60.87 -61.6102 179.3764 -176.0513 61.4685 -57.5449 -80.1317 161.1057 42.9803 157.9442 39.1816 -78.9438 -58.9731 62.6741 -178.5314 161.0345 -77.3182 41.4762 58.9798 178.5498 -62.6545 -161.0275 -41.4575 77.3382 -24.5512 161.5054 -161.6175 24.4391 59.6121 -62.8437 179.464 177.9709 55.515 -62.1773 -64.7715 172.7727 55.0804 -59.5219 -179.415 62.9583 64.9019 -54.9912 -172.6178 -177.7192 62.3877 -55.239 -175.67 -53.5762 61.8731 -57.119 64.9748 -179.5759 59.5698 -178.3364 -62.887 178.9859 -59.2339 57.248 57.8113 179.5915 -63.9266 -58.7232 63.057 179.5389 -173.6599 5.4315 0.3928 179.4841 173.6596 -5.4442 -0.3921 -179.496 177.9525 61.3232 -65.3105 55.2619 -61.3674 171.9989 -59.4126 -176.0419 57.3244 -0.3421 179.7456 -179.4425 0.6452 0.3408 -179.7503 179.4536 -0.6376 -179.6992 0.2894 0.2132 -179.7982 179.6998 -0.2888 -0.2091 179.8023 179.9704 -0.0666 -0.0028 179.9603 -179.97 0.0415 0.0063 -179.9822 -0.0069 179.9846 -179.9708 0.0207 -0.0001 -179.9948 179.9881 -0.0066 -179.989 0.0135 0.0196 -179.9779 179.9926 -0.0099 -0.0127 179.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102974 LenC2= 14116 LenP2D= 43384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.88D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00295 0.00329 0.00384 0.00388 0.00438 0.00554 0.00700 0.00908 0.00936 0.01767 0.01823 0.01901 0.01981 0.01994 0.02019 0.02037 0.02063 0.02074 0.02091 0.02109 0.02118 0.02122 0.02133 0.02145 0.02156 0.02164 0.02168 0.02183 0.02201 0.02510 0.03605 0.03645 0.03997 0.04184 0.04448 0.04643 0.04816 0.04885 0.05304 0.05348 0.05412 0.05581 0.05770 0.06018 0.06030 0.07579 0.08127 0.08240 0.08385 0.08814 0.08941 0.09120 0.09149 0.09374 0.09672 0.10990 0.12062 0.12097 0.12503 0.12871 0.13707 0.14215 0.14679 0.15876 0.15969 0.16001 0.16015 0.16038 0.16052 0.16170 0.16247 0.18196 0.19370 0.20733 0.21833 0.21884 0.21980 0.22027 0.22358 0.22540 0.22951 0.23019 0.23319 0.23978 0.24992 0.25014 0.25583 0.26981 0.27405 0.27780 0.28583 0.29039 0.29433 0.29610 0.30219 0.30677 0.31871 0.31979 0.32156 0.32236 0.32311 0.32359 0.32387 0.32417 0.32491 0.32570 0.32602 0.32632 0.32676 0.32744 0.32767 0.32962 0.33383 0.33410 0.33686 0.34370 0.34739 0.34764 0.34812 0.34862 0.34923 0.35089 0.35524 0.36643 0.37632 0.40186 0.40769 0.41376 0.41947 0.43625 0.44619 0.44974 0.45313 0.46096 0.46715 0.47035 0.48312 0.48789 0.49664 0.52550 RFO step: Lambda=-1.52562272D-08. 1 2 0.00072848 0.00000021 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.45548 2.66953 2.78596 2.65266 2.80081 2.80358 2.80596 2.78860 2.80210 2.67611 2.90965 2.08602 2.11843 2.90395 2.11703 2.08976 2.10672 2.08579 2.07999 2.10477 2.91553 2.09318 2.12036 2.92125 2.09269 2.09441 2.70096 2.70269 2.89151 2.09224 2.09145 2.09894 2.09841 2.66706 2.06537 2.66044 2.06704 2.65505 2.06762 2.66186 2.06779 2.68038 2.68122 2.67330 2.06581 2.66002 2.06682 2.64983 2.06714 2.66070 2.06676 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-0.00004 0.00002 -0.00004 0.00002 3.45552 2.66959 2.78595 2.65269 2.80086 2.80355 2.80599 2.78865 2.80208 2.67609 2.90966 2.08601 2.11844 2.90395 2.11705 2.08976 2.10671 2.08581 2.08002 2.10477 2.91553 2.09319 2.12037 2.92127 2.09269 2.09440 2.70097 2.70269 2.89151 2.09224 2.09144 2.09894 2.09841 2.66707 2.06537 2.66046 2.06705 2.65506 2.06761 2.66184 2.06778 2.68039 2.68122 2.67331 2.06581 2.66004 2.06681 2.64982 2.06713 2.66070 2.06675 2.05699 1.90263 1.97703 1.95325 1.96716 2.08544 2.09146 1.94155 1.91148 1.93785 1.88803 1.89930 1.88405 1.92687 1.94648 1.89836 1.90351 1.90054 1.88714 1.93865 1.94225 1.90473 1.90365 1.88236 1.89061 1.94152 1.92176 1.92013 1.90088 1.89605 1.88227 1.97805 1.87187 1.94738 1.89291 1.90568 1.86340 1.94680 1.89081 1.92483 1.92888 1.90376 1.86715 2.12508 2.11004 2.04757 1.95222 1.92411 1.92323 1.89570 1.89958 1.86670 1.86623 1.91280 1.91413 1.93569 1.93812 1.89673 2.11836 2.10725 2.05729 2.12045 2.10300 2.05933 2.08601 2.09560 2.10146 2.08497 2.09645 2.10168 2.08797 2.08627 2.10894 2.17374 2.01156 2.09788 2.08924 2.11710 2.07685 2.09875 2.07130 2.11313 2.07466 2.11402 2.09450 2.06844 2.11831 2.09643 2.07481 2.07098 2.13740 -3.12910 -1.02976 1.05107 -0.00660 3.13452 -1.03874 -3.12495 1.07926 3.05745 0.97124 -1.10772 1.04538 -1.07378 3.12971 -3.03705 1.12698 -0.95272 -1.21095 2.98367 0.94881 2.91273 0.82415 -1.21070 -0.90403 1.22057 -2.97712 2.78055 -1.37804 0.70745 0.92047 3.02952 -1.18142 -2.76619 -0.65714 1.41511 0.05287 -3.05392 -2.50702 0.66938 0.96820 -1.17878 3.05469 3.06831 0.92133 -1.12838 -1.17218 2.96403 0.91432 -0.98948 -3.11075 1.12656 1.15497 -0.96630 -3.01218 -3.07248 1.08943 -0.95645 -3.04335 -0.91655 1.12155 -0.96684 1.15995 -3.08512 1.05745 -3.09894 -1.06083 -3.10533 -0.99413 1.06233 1.07321 -3.09877 -1.04231 -0.97485 1.13635 -3.09038 -3.09534 0.07281 0.01263 -3.10239 3.10456 -0.00573 -0.00372 -3.11401 3.13161 1.04697 -1.06395 1.00401 -1.08063 3.09163 -1.02243 -3.10707 1.06520 -0.01273 -3.13772 3.10303 -0.02196 -0.00499 -3.13238 3.10606 -0.02133 -3.13521 0.00360 -0.01027 3.12854 -3.13925 0.00513 -0.01189 3.13248 3.14072 -0.00157 -0.00037 3.14053 -3.14076 0.00050 0.00038 -3.14155 -0.00003 -3.14149 -3.14095 0.00078 0.00002 3.14123 -3.14123 -0.00002 -3.14095 0.00045 0.00051 -3.14128 3.14095 -0.00044 -0.00026 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003881 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.871868e-08 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 19 25 14 20 6 7 10 8 9 12 8 26 27 9 28 29 30 31 32 33 11 34 35 13 36 37 15 16 14 38 39 40 41 17 42 18 43 19 44 19 45 21 22 23 46 24 47 25 48 25 49 1.8286 1.4127 1.4743 1.4037 1.4821 1.4836 1.4848 1.4757 1.4828 1.4161 1.5397 1.1039 1.121 1.5367 1.1203 1.1059 1.1148 1.1038 1.1007 1.1138 1.5428 1.1077 1.122 1.5459 1.1074 1.1083 1.4293 1.4302 1.5301 1.1072 1.1067 1.1107 1.1104 1.4113 1.0929 1.4078 1.0938 1.405 1.0941 1.4086 1.0942 1.4184 1.4188 1.4146 1.0932 1.4076 1.0937 1.4022 1.0939 1.408 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 4 11 11 34 10 10 10 13 13 36 5 5 15 11 11 11 14 14 38 3 3 3 13 13 40 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 3 3 21 20 20 23 20 20 24 21 21 25 22 22 25 2 2 23 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 7 10 10 9 12 12 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 15 16 16 14 38 39 38 39 39 13 40 41 40 41 41 17 42 42 18 43 43 19 44 44 19 45 45 17 18 18 21 22 22 23 46 46 24 47 47 25 48 48 25 49 49 23 24 24 117.8589 109.0136 113.2696 111.9161 112.7088 119.4877 119.8314 111.2403 109.5184 111.03 108.1756 108.8251 107.9499 110.4029 111.5266 108.7667 109.0597 108.8959 108.1243 111.0713 111.2846 109.1306 109.0747 107.8506 108.3273 111.2438 110.1068 110.0143 108.9165 108.6326 107.8454 113.3312 107.2509 111.5746 108.4593 109.1866 106.7665 111.5443 108.3345 110.283 110.5177 109.0774 106.9806 121.7596 120.894 117.3177 111.8549 110.2447 110.193 108.6149 108.8373 106.9531 106.9267 109.597 109.6715 110.9063 111.0439 108.6756 121.3722 120.7367 117.8744 121.4917 120.4915 117.9934 119.5203 120.0691 120.4037 119.461 120.1176 120.4163 119.6318 119.5355 120.8325 124.547 115.2537 120.1993 119.705 121.3004 118.9946 120.2494 118.6759 121.0747 118.87 121.1243 120.0057 118.514 121.37 120.116 118.8791 118.6586 122.4623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 5 5 16 16 5 5 15 15 11 11 11 38 38 38 39 39 39 12 12 42 42 12 12 43 43 15 15 44 44 16 16 45 45 3 3 22 22 3 3 21 21 20 20 46 46 20 20 47 47 21 21 48 48 22 22 49 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 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 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 14 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 13 40 41 21 22 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 6 30 31 6 30 31 7 32 33 7 32 33 15 16 15 16 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 17 42 17 42 18 43 18 43 3 40 41 3 40 41 3 40 41 19 44 19 44 19 45 19 45 1 18 1 18 1 17 1 17 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 2 24 2 24 2 23 2 -179.2931 -59.0092 60.2158 -0.3866 179.5868 -59.5219 -179.05 61.8331 175.1728 55.6448 -63.4722 59.8873 -61.5289 179.3139 -174.0236 64.5602 -54.597 -69.3471 170.9829 54.3929 166.9229 47.2529 -69.3371 -51.8084 69.9242 -170.5823 159.3039 -78.9635 40.53 52.7384 173.5834 -67.688 -158.4923 -37.6473 81.0813 3.0292 -174.9704 -143.6401 38.3602 55.4893 -67.5246 175.0304 175.8136 52.7997 -64.6453 -67.1453 169.8408 52.3958 -56.6805 -178.2221 64.5576 66.1877 -55.3539 -172.5742 -176.0289 62.4295 -54.7908 -174.3686 -52.5111 64.2632 -55.3916 66.4659 -176.7598 60.595 -177.5475 -60.7732 -177.9113 -56.9477 60.8783 61.5015 -177.5349 -59.7089 -55.8454 65.1183 -177.0557 -177.3454 4.175 0.7226 -177.757 177.8734 -0.3299 -0.2123 -178.4156 179.4316 59.989 -60.9576 57.5274 -61.9152 177.1382 -58.577 -178.0196 61.0338 -0.729 -179.7779 177.7927 -1.2562 -0.2856 -179.4715 177.961 -1.2249 -179.6337 0.2067 -0.588 179.2524 -179.8663 0.2932 -0.6829 179.4766 179.949 -0.0904 -0.0231 179.9375 -179.9511 0.0288 0.0235 -179.9966 -0.0014 -179.9936 -179.9629 0.0449 0.0007 179.9788 -179.9787 -0.0006 -179.9654 0.0265 0.0269 -179.9812 179.9657 -0.0261 -0.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.67820319999976 AuxInfo=1/0/N:11,13,17,18,23,24,15,16,21,22,10,6,7,8,9,14,19,25,12,20,1,2,4,5,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:49ClFONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s3s13;s12;s12;s15;s16;s1s17s18;s3;s20;s20;s21;s22;s2s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 19.741736 0.000000 14.838881 5.447573 0.000000 8.825354 11.347183 6.140955 0.000000 5.938010 14.068136 8.967971 2.896771 0.000000 8.180066 11.762575 6.713645 1.499480 2.478037 0.000000 8.181201 12.585412 7.273343 1.499970 2.479764 2.446609 0.000000 6.797381 12.976688 8.078266 2.481400 1.496153 1.541768 2.898763 0.000000 6.797360 13.731611 8.552021 2.480980 1.496051 2.896609 1.542201 2.460086 0.000000 10.238892 10.212129 4.856460 1.500337 4.303897 2.476643 2.471149 3.828490 3.824659 0.000000 11.137926 8.881883 3.724054 2.468983 5.266838 3.133044 3.777050 4.427215 4.906713 1.539161 0.000000 4.523383 15.385612 10.355008 4.302465 1.419191 3.777950 3.779353 2.498451 2.498354 5.722855 6.646205 0.000000 12.588878 7.707022 2.331715 3.832606 6.680074 4.509917 4.953018 5.898345 6.245750 2.526838 1.530334 8.081893 0.000000 13.564002 6.366539 1.462491 4.984885 7.755497 5.514223 6.240758 6.789895 7.395664 3.883713 2.517722 9.112560 1.527443 0.000000 3.991544 15.808429 10.959384 5.170893 2.462909 4.294493 4.941805 2.892494 3.790228 6.559147 7.311293 1.417475 8.766389 9.677035 0.000000 3.991548 16.428172 11.310084 5.170712 2.463084 4.940280 4.295505 3.790175 2.892271 6.557145 7.608578 1.417473 9.001818 10.107437 2.438839 0.000000 2.699488 17.165956 12.350067 6.531395 3.734278 5.682401 6.185936 4.280006 4.930790 7.927717 8.700043 2.440395 10.157158 11.061986 1.391830 2.807148 0.000000 2.699505 17.737843 12.662035 6.531240 3.734383 6.184513 5.683368 4.930737 4.279846 7.926052 8.951102 2.440384 10.360850 11.440075 2.807144 1.391818 2.436771 0.000000 1.725814 18.070310 13.124996 7.099683 4.212718 6.480730 6.481929 5.111820 5.111785 8.514854 9.420720 2.797571 10.867719 11.859379 2.406702 2.406708 1.396799 1.396818 0.000000 15.984818 4.079474 1.375084 7.378951 10.171833 7.888632 8.565703 9.197565 9.788112 6.164370 4.920254 11.535867 3.642886 2.434893 12.075530 12.527171 13.459412 13.865699 14.282021 0.000000 16.138438 3.617652 2.468157 7.795534 10.476832 8.209225 9.088128 9.383252 10.165793 6.765227 5.349455 11.782462 4.358202 2.883662 12.223404 12.828421 13.583456 14.129892 14.464672 1.400621 0.000000 17.146082 3.609239 2.318629 8.450729 11.278976 8.998676 9.539919 10.374921 10.850760 7.128457 6.042606 12.667411 4.623772 3.678327 13.248725 13.621353 14.637986 14.975792 15.434284 1.414325 2.462190 0.000000 17.454734 2.348499 3.710512 9.187935 11.845904 9.574156 10.484152 10.721634 11.546482 8.164630 6.747295 13.135638 5.741643 4.281811 13.538293 14.194480 14.886926 15.485562 15.793708 2.411135 1.400155 2.825736 0.000000 18.380372 2.352793 3.606505 9.740545 12.551132 10.249768 10.868297 11.590091 12.144047 8.458691 7.300378 13.925064 5.937379 4.845654 14.461120 14.904886 15.845296 16.250958 16.676297 2.416238 2.832159 1.388520 2.460741 0.000000 18.495311 1.336613 4.111773 10.036932 12.778614 10.475817 11.263457 11.715903 12.429589 8.882572 7.569845 14.109675 6.373185 5.052350 14.564468 15.139327 15.931011 16.457755 16.813674 2.742862 2.402691 2.398100 1.394238 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2.739345 4.618321 4.167145 4.894029 4.956632 5.863903 6.341666 7.073324 7.265513 7.276090 7.334541 8.545813 8.645270 9.691489 9.706365 0.000000 8.395561 12.131287 7.046058 2.155426 2.793136 1.121023 2.698688 2.177467 3.298887 2.790426 3.596403 3.982859 4.816187 5.881111 4.630881 4.981420 5.949182 6.226993 6.627011 8.219690 8.518907 9.347440 9.868403 10.588250 10.792796 1.799437 0.000000 8.395632 13.144965 7.648719 2.162358 2.793253 2.703682 1.120286 3.304762 2.177350 2.783400 4.267846 3.980155 5.269688 6.676777 5.210465 4.366019 6.412894 5.745579 6.626890 8.991309 9.556591 9.966647 10.967567 11.321875 11.745859 3.718313 2.501656 0.000000 9.056237 12.787469 7.317600 2.116500 3.435820 3.374430 1.105852 3.888155 2.164497 2.655552 4.023110 4.634136 4.976513 6.358525 5.865928 4.991806 7.084590 6.374246 7.289749 8.649802 9.215035 9.623043 10.619952 10.971150 11.392230 4.216491 3.709006 1.802422 0.000000 7.163210 12.883787 8.223253 2.804297 2.148202 2.176121 3.379760 1.114829 2.826791 4.144169 4.512906 2.958282 6.057921 6.810952 3.117058 4.294502 4.478811 5.363113 5.427515 9.236905 9.194803 10.547828 10.474823 11.677905 11.616408 2.434970 3.093630 4.059539 4.197826 0.000000 6.638944 13.408933 8.734480 3.425820 2.112678 2.151954 3.847023 1.103752 3.402945 4.622911 5.120543 2.660150 6.582049 7.381005 2.613612 4.029336 3.933141 4.989230 4.939192 9.761558 9.763989 11.031535 11.036525 12.169487 12.143354 2.489799 2.426075 4.049145 4.898670 1.798599 0.000000 6.659509 14.910193 9.536275 3.423988 2.128932 3.856049 2.160936 3.409818 1.100682 4.611284 5.911024 2.673816 7.131805 8.427345 4.063815 2.595944 5.025076 3.927498 4.959929 10.830078 11.244610 11.895387 12.641217 13.218925 13.531171 4.900015 4.080327 2.461001 2.498075 3.833567 4.218438 0.000000 7.196588 13.870489 8.737963 2.755626 2.137698 3.323230 2.166955 2.790948 1.113796 4.089402 5.055098 2.966950 6.403882 7.513165 3.999133 3.520026 5.146802 4.777025 5.456780 9.935894 10.190340 11.096732 11.549284 12.352593 12.529103 4.131813 4.018340 3.090600 2.449661 2.699530 3.809791 1.789809 0.000000 10.864333 10.564477 5.043696 2.099333 4.832154 3.401824 2.576813 4.592446 3.994613 1.107665 2.165517 6.222861 2.740970 4.181599 7.227160 6.897083 8.583001 8.303113 9.045263 6.395122 7.052772 7.341165 8.459169 8.696553 9.160495 3.732816 3.726730 2.973129 2.287813 4.822861 5.487724 4.637846 4.166500 0.000000 10.585868 10.561646 5.082911 2.165419 4.607751 2.730088 2.824522 4.191415 4.248710 1.122048 2.185678 5.985133 2.800169 4.205376 6.885860 6.755087 8.239933 8.129680 8.777390 6.416250 7.052317 7.370991 8.452287 8.715509 9.163367 3.005839 2.571898 2.686519 3.143489 4.735718 4.808221 4.926131 4.764680 1.789685 0.000000 11.291580 9.082380 4.156194 2.714056 5.373550 3.421244 4.025752 4.500166 4.968060 2.163694 1.107403 6.713046 2.194550 2.820455 7.298338 7.758775 8.697630 9.084046 9.489736 5.215404 5.405039 6.467631 6.771218 7.643649 7.743956 3.017619 4.169910 4.702646 4.106252 4.286442 5.253804 5.934687 4.789029 2.520523 3.092123 0.000000 11.126277 8.984388 4.098717 2.834517 5.267526 2.849717 4.251279 4.192173 5.254855 2.189574 1.108316 6.591697 2.176699 2.753673 7.064201 7.726134 8.463268 9.022084 9.336230 5.138365 5.311225 6.396551 6.672177 7.562184 7.650278 2.154051 3.261998 4.584174 4.682697 4.289045 4.642766 6.238359 5.396210 3.090940 2.529548 1.780898 0.000000 12.968344 8.103307 2.617245 4.199910 6.942932 4.708665 5.177838 6.219348 6.580360 2.782092 2.190887 8.339628 1.107168 2.156067 9.080107 9.228962 10.473007 10.600941 11.153593 3.952102 4.782115 4.823754 6.142850 6.171290 6.701720 4.408661 4.723767 5.217660 5.234202 6.501747 6.749730 7.337201 6.853960 3.048372 2.565056 3.110706 2.551527 0.000000 13.154903 8.127156 2.629275 4.163640 7.068938 5.104875 5.057511 6.459953 6.409207 2.812424 2.189912 8.480672 1.106750 2.158644 9.297256 9.311132 10.698471 10.707174 11.326952 3.969475 4.796568 4.846286 6.160847 6.195596 6.724179 4.899525 5.428198 5.391807 4.796853 6.519235 7.207342 7.144809 6.434886 2.540575 3.177768 2.536111 3.097413 1.779134 0.000000 13.640792 6.448807 2.122636 5.256153 7.821463 5.400486 6.602743 6.713147 7.721318 4.229993 2.811686 9.141871 2.188121 1.110712 9.550706 10.279806 10.937126 11.578208 11.864957 2.749835 2.839819 4.069657 4.189094 5.102500 5.119599 4.618674 5.693079 6.889848 6.809692 6.696612 7.079711 8.675643 7.772402 4.741824 4.397337 3.192457 2.556712 2.519984 3.092250 0.000000 13.835868 6.465766 2.123369 5.239042 7.948970 5.767210 6.518570 6.954362 7.586765 4.259537 2.821438 9.286881 2.189651 1.110433 9.775494 10.368370 11.171591 11.691012 12.045249 2.759433 2.852378 4.080377 4.204156 5.116402 5.135345 5.109442 6.309478 7.034340 6.484558 6.729452 7.537829 8.523358 7.413699 4.435198 4.792991 2.640618 3.120200 3.091258 2.519236 1.804610 0.000000 4.954328 15.118193 10.589874 5.018115 2.747158 4.041248 5.119432 2.559783 4.077044 6.394810 6.913178 2.198682 8.433172 9.186462 1.092949 3.445984 2.151465 3.914467 3.409552 11.579013 11.478506 12.891370 12.711546 13.997952 13.887645 4.397402 4.409771 5.441958 6.055748 2.596615 2.076695 4.631196 4.216528 7.111110 6.712861 6.828291 6.517357 8.710137 8.969044 8.918042 9.190198 0.000000 4.954957 16.618456 11.282617 5.072775 2.726018 5.029473 3.934407 4.191798 2.758280 6.318749 7.596582 2.197621 8.868945 10.139853 3.445248 1.093832 3.914277 2.150373 3.411444 12.564732 12.931723 13.650478 14.319763 14.967507 15.247692 6.064032 5.021117 3.870745 4.441773 4.736621 4.583928 2.002016 3.394467 6.495287 6.452154 7.687420 7.736547 8.971214 8.991817 10.258004 10.288998 4.372147 0.000000 2.934756 17.541089 13.054801 7.327053 4.659189 6.413606 7.145351 4.936526 5.876696 8.738330 9.360595 3.465036 10.875405 11.656217 2.176340 3.915293 1.094135 3.438313 2.174188 14.046005 13.923977 15.357097 15.134708 16.460118 16.329400 6.839832 6.619658 7.347632 8.016640 4.995959 4.413407 6.058349 6.017454 9.384843 8.991674 9.268933 8.975555 11.113567 11.380328 11.372804 11.652976 2.470711 5.008372 0.000000 2.936267 18.841066 13.620858 7.363318 4.647592 7.079768 6.354908 5.944196 5.049581 8.685210 9.872645 3.464586 11.216099 12.416801 3.916628 2.173783 3.437932 1.094226 2.177648 14.864846 15.135804 15.997833 16.498764 17.288649 17.493474 8.011551 7.054130 6.290053 6.880935 6.359814 6.014186 4.393493 5.457259 8.928552 8.809532 9.908079 9.894100 11.325270 11.396480 12.447825 12.527205 5.008643 2.470474 4.341840 0.000000 15.413500 4.587630 2.791212 7.225757 9.741845 7.416971 8.605110 8.556697 9.611727 6.303564 4.791413 11.014670 4.116699 2.597085 11.296719 12.211859 12.656405 13.477853 13.671132 2.194993 1.093179 3.457922 2.166910 3.934517 3.412186 6.543367 7.866159 9.040470 8.708991 8.311474 8.918014 10.604767 9.467598 6.655690 6.645496 4.733772 4.635972 4.633907 4.641852 2.350390 2.359278 10.562334 12.248055 12.990900 14.384143 0.000000 17.546978 4.604378 2.561364 8.641739 11.493027 9.231065 9.615845 10.679062 11.009848 7.234978 6.274703 12.898305 4.771017 4.032923 13.574789 13.806509 14.982036 15.190249 15.727165 2.167627 3.440434 1.093714 3.926546 2.183319 3.423201 8.728932 9.343059 9.746625 9.411965 10.749750 11.195521 11.750379 11.084128 7.139316 7.184828 6.649420 6.592871 4.660554 4.683578 4.501454 4.509419 13.097638 13.514603 15.553333 15.907442 4.351070 0.000000 17.745747 2.647422 4.678658 9.732981 12.200907 9.873163 11.114440 10.967435 12.105633 8.801004 7.298206 13.441514 6.516763 4.989092 13.634330 14.672090 14.962882 15.912752 16.037429 3.449663 2.190334 3.926751 1.093883 3.446199 2.167247 8.951689 10.296615 11.540216 11.196185 10.675608 11.256357 13.106208 11.925245 9.112752 9.094638 7.213083 7.108563 6.917643 6.933833 4.735094 4.750081 12.835916 14.740523 15.215845 16.841015 2.510044 5.020309 0.000000 19.646375 2.650541 4.569387 10.848340 13.661085 11.319910 11.938868 12.711715 13.265994 9.514822 8.368706 15.044375 6.972814 5.885676 15.592107 16.045990 16.993070 17.408625 17.842062 3.450885 3.934907 2.186397 3.445880 1.093681 2.173438 10.672173 11.486363 12.127546 11.777199 12.683591 13.152046 14.073663 13.266697 9.497976 9.521900 8.611736 8.533896 6.962091 6.988214 6.112016 6.125952 15.007666 15.832641 17.470553 18.182174 5.027876 2.541478 4.335094 0.000000 0.9311664 0.0343310 0.0332917 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= 263 263 263 263 263 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102974 LenC2= 14022 LenP2D= 43014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.50D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 263 263 264 264 264 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1519.27018674214 -1519.39414084972 -0.123954107574 -1519.62897488960 -0.234834039883 -1519.62496575219 0.004009137404 -1519.64009166302 -0.015125910825 -1519.64272316001 -0.002631496993 -1519.64277001078 -0.000046850762 -1519.64277817122 -0.000008160449 -1519.64269059387 0.000087577352 -1519.64269355428 -0.000002960403 -1519.64269206769 0.000001486581 -1519.64269399631 -0.000001928616 -1519.64269400603 -0.000000009715 -1519.64269400690 -0.000000000876 -1519.64269400697 -0.000000000069 -1519.64269400700 -0.000000000032 -1519.64269401 16 1.513861295004e+03 -7.615199187061e+03 2.555639298592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11260269e-01 -3.54719944e-01 6.13256459e-02 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 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046859720 0.011067590 -0.001134340 -0.056445423 0.021049864 0.004708788 0.008619132 -0.004905104 -0.001269327 0.003549696 -0.014159360 -0.013014865 -0.007674482 0.006670563 0.013933307 -0.003454791 0.006891609 0.010884920 -0.001116492 0.006121143 0.010244403 0.002498772 -0.003178566 -0.010249160 0.003517561 -0.006892504 -0.008534865 0.003276420 0.009261801 0.013416247 0.001273760 -0.003928090 0.000458761 -0.011309258 -0.006105214 -0.005387635 0.001995624 0.004397439 0.000575043 -0.003148471 -0.015354496 -0.006530051 -0.006414296 0.001515441 -0.000855785 -0.005202725 -0.003529648 0.002298831 0.001632544 0.005462269 -0.002302613 0.003885540 -0.003445440 0.003277942 -0.022338805 -0.005513238 0.000233432 -0.005480826 -0.011277005 -0.005198467 0.004375377 0.002094985 0.001243718 0.001836160 0.001435811 0.000800042 -0.000159635 0.003748896 0.001560340 -0.005696924 -0.001626658 -0.001133975 0.035279822 -0.013761358 -0.003219557 0.003308805 -0.002199294 0.001124673 0.001553865 -0.003793105 -0.001155394 0.000997093 0.000475704 -0.003677408 0.000351625 0.002813442 -0.001806207 0.000035401 -0.001603590 0.000347894 -0.005438289 -0.006733222 0.004199580 -0.008128732 0.004333760 -0.002518206 -0.000602800 0.000982858 -0.001276028 0.001569196 0.003653645 -0.000072663 0.001650367 0.000119481 -0.004323295 0.001175708 -0.002872043 -0.001279953 -0.000916155 -0.000409865 -0.001794094 -0.000681446 0.003465153 0.000739801 -0.000252768 0.003060479 0.001751682 0.004169173 0.004603846 -0.000262529 0.003829799 0.002844135 0.003713397 0.001926652 0.002307787 -0.000897539 0.002722240 -0.000948966 0.001147539 0.001153955 0.002052800 -0.000993363 0.001955863 -0.001209781 0.001013489 0.004532599 0.002698894 0.001464108 0.001819167 -0.002324275 -0.000847275 -0.003237368 0.002071478 0.000627611 -0.003651951 0.000569949 -0.000030957 0.056445423 0.008665304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1519.66202915357 -1519.66204238278 -0.000013229211 -1519.66204231723 0.000000065549 -1519.66204244498 -0.000000127745 -1519.66204245227 -0.000000007296 -1519.66204245440 -0.000000002131 -1519.66204245446 -0.000000000052 -1519.66204245451 -0.000000000050 -1519.66204245 8 1.513042231110e+03 -7.569456933365e+03 2.533134358042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 V V -100.692096 -24.268619 -18.797611 -14.021583 -14.002286 -9.985993 -9.973893 -9.963681 -9.952738 -9.951848 -9.937782 -9.937752 -9.931713 -9.931663 -9.931652 -9.923117 -9.922216 -9.922003 -9.918061 -9.915364 -9.914951 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0.950407 0.959504 0.966131 0.972220 0.981937 0.983338 0.990987 1.001182 1.003819 1.014825 1.028981 1.033586 1.041800 1.053021 1.078778 1.087806 1.096146 1.104470 1.112025 1.127087 1.136262 1.148783 1.154062 1.159273 1.163481 1.194963 1.196269 1.223490 1.259006 1.262437 1.270925 1.285966 1.304665 1.317955 1.347875 1.433660 1.454615 1.465326 1.529454 1.563830 1.587873 1.783469 1.942816 5.885646 5.916468 5.920326 8.815114 22.250160 22.283093 22.477172 22.484622 22.515788 22.534673 22.554515 22.560805 22.566884 22.569276 22.600434 22.612783 22.628433 22.640489 22.664776 22.668297 22.670290 22.694924 22.753762 22.772043 31.539110 31.562676 41.559325 52.994540 217.716520 137.016921 37.168074 29.116037 22.047252 22.049036 15.957715 15.957158 15.958742 15.956506 15.957226 15.957226 15.957518 15.957243 15.957584 15.957890 15.954779 15.954870 15.955255 15.954846 15.954988 15.954841 15.956974 15.954867 15.957517 15.954842 21.398090 20.479195 20.497580 20.497373 3.673768 2.523383 1.705804 1.797621 1.947715 1.593296 2.152447 1.549998 1.452432 1.642768 1.683596 1.604763 1.886180 1.854810 1.769387 1.436978 1.558818 1.635789 1.487225 1.676209 1.571703 1.362363 1.303164 1.466320 1.168811 2.268908 0.948732 1.486456 1.352632 1.453217 1.157504 1.112257 1.426485 1.336703 1.204011 1.395400 1.377253 1.217614 1.803487 1.238543 1.403856 1.657242 1.612013 1.326602 1.568393 1.475387 1.285796 1.524773 1.539669 1.519892 1.315555 1.193714 1.372722 2.154925 1.935955 1.349377 1.350556 1.783307 1.869920 1.884301 2.369206 1.143537 1.810487 1.146995 1.911278 1.663123 1.669840 1.385950 1.368413 1.804316 1.630234 2.631765 2.057603 2.282873 1.369983 1.102273 1.326300 1.419200 1.440087 1.372407 1.867317 1.304198 1.406579 1.350325 1.534040 1.330470 1.349611 1.399503 1.246533 1.385597 1.266578 1.496806 1.292963 1.308959 1.413672 1.439075 1.391342 1.406647 1.311051 1.350490 1.443100 1.323481 1.460946 1.223870 1.227440 1.259293 1.320807 1.394070 1.187264 1.405896 1.495039 1.752633 1.513205 1.862826 1.738476 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2.703395 2.615350 2.728602 2.700109 2.683662 2.889221 2.769601 2.718384 2.741767 2.851340 2.762991 2.761601 2.768849 2.719656 2.967264 3.004378 3.014070 3.135422 4.123457 3.776708 5.418987 6.363237 16.519979 16.516316 16.580966 34.858894 57.407916 57.408699 57.408137 57.404571 57.406390 57.408836 57.407785 57.408210 57.408749 57.409819 57.393013 57.380247 57.392855 57.392497 57.381355 57.389957 57.390111 57.396880 57.382625 57.382262 80.072318 80.070183 105.841836 135.434828 561.916294 1.513042231110D+03 PT18675.800S Sun Nov 5 07:34:22 2017 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 Cl F O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.030995 -0.178485 -0.255254 -0.084345 -0.171715 -0.358073 -0.373360 -0.392047 -0.384519 -0.357430 -0.393352 0.523998 -0.394575 -0.335771 -0.356927 -0.356770 -0.236343 -0.236348 -0.169221 0.370164 -0.321028 -0.348159 -0.390406 -0.360067 0.316636 0.200986 0.199012 0.194415 0.209615 0.221402 0.196968 0.196690 0.220464 0.207920 0.193265 0.216955 0.199911 0.216329 0.215260 0.212769 0.215740 0.216085 0.216521 0.249055 0.249151 0.256986 0.260194 0.252737 0.255963 0.00000 -9.98599 -9.97389 -9.96368 -9.95274 -9.95185 -9.93778 -9.93775 -9.93171 -9.93166 -9.93165 -9.92312 -9.92222 -9.92200 -9.91806 -9.91536 -9.91495 -9.91011 -9.90985 -9.90911 -9.90886 -9.17111 -6.99680 -6.98309 -6.98296 -1.09577 -0.97416 -0.88176 -0.84498 -0.79652 -0.79117 -0.75000 -0.73884 -0.71026 -0.69909 -0.69414 -0.68388 -0.67695 -0.65252 -0.62000 -0.60196 -0.58547 -0.56710 -0.55330 -0.54504 -0.53956 -0.53459 -0.50686 -0.49488 -0.48930 -0.46638 -0.45287 -0.44703 -0.43898 -0.43700 -0.43390 -0.42517 -0.41439 -0.41177 -0.40919 -0.40010 -0.39847 -0.39394 -0.38809 -0.38589 -0.38157 -0.37479 -0.36842 -0.36019 -0.35128 -0.34460 -0.34194 -0.33676 -0.33417 -0.32901 -0.32466 -0.32285 -0.31524 -0.30966 -0.30645 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0.51256 0.23939 0.51241 0.23887 0.51609 0.23036 0.51108 0.23256 0.50988 0.23788 0.50971 0.23414 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 Cl F O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.078395 -0.212182 -0.266223 -0.072991 -0.173316 -0.362591 -0.361537 -0.411452 -0.386434 -0.343326 -0.392749 0.484145 -0.395556 -0.314867 -0.361111 -0.366892 -0.220972 -0.221907 -0.118667 0.361143 -0.308042 -0.343522 -0.368280 -0.339661 0.311179 0.206942 0.187200 0.186952 0.211737 0.212489 0.216313 0.205047 0.219541 0.209761 0.178240 0.213667 0.196273 0.213633 0.215720 0.205021 0.209323 0.238296 0.222986 0.248049 0.248714 0.253553 0.256358 0.252238 0.256155 0.00000 -3.83119643e-01 -5.20398447e-01 8.88154740e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9738 -1.3227 0.2257 1.6580 -244.5348 -143.5501 -160.3030 -3.4923 2.4604 -1.5647 -61.7388 39.2459 22.4930 -3.4923 2.4604 -1.5647 -321.0919 -0.9814 17.5929 -53.3736 -206.8881 23.2402 -84.6429 -5.6326 9.0448 -24.4374 -45669.1149 -1380.2484 -323.3869 141.4754 238.1937 -272.6393 53.7749 -43.1517 66.1012 -5968.4616 -6354.9456 -302.4042 62.5281 -22.7629 -93.3775 0 -1519.6620425 6.52E-9 6.852E-6 -45.901316,29.1783314,16.7229846,-2.596424,1.8292459,-1.1633446 C01 [X(C20H24Cl1F1N2O1)] -0.3831196 -0.5203984 0.0888155 @ 0.000004130 0.000005723 -0.000003028 -0.000017276 0.000003420 0.000005480 0.000016277 -0.000007560 -0.000002782 0.000002328 0.000000097 0.000005615 0.000011399 -0.000000913 0.000011864 -0.000000527 0.000025767 0.000006927 -0.000000356 -0.000004153 -0.000010278 0.000002927 -0.000009106 -0.000014076 -0.000006869 0.000018508 0.000007274 0.000001453 -0.000004249 -0.000001480 0.000005145 0.000000945 -0.000000647 -0.000008217 -0.000003932 -0.000009223 -0.000009009 -0.000011639 -0.000000319 0.000001043 -0.000006502 0.000007524 -0.000011903 -0.000002158 0.000001359 -0.000006959 0.000008398 -0.000006164 0.000004391 0.000013373 -0.000000615 0.000015888 0.000005962 -0.000003615 -0.000005236 -0.000004838 0.000000554 -0.000010227 -0.000004954 0.000003497 0.000005483 0.000001008 0.000003706 0.000015943 -0.000005947 0.000002598 -0.000008471 0.000003209 0.000005831 -0.000017322 -0.000003751 0.000001776 0.000020185 -0.000015580 0.000008128 0.000004620 -0.000001581 -0.000001242 0.000003938 0.000006140 -0.000007877 -0.000006515 0.000002102 -0.000012628 0.000005343 0.000000224 -0.000002198 -0.000003531 0.000000861 -0.000003670 -0.000000515 0.000014203 -0.000001376 0.000005122 -0.000010723 -0.000003389 0.000003729 0.000002236 0.000000348 -0.000001048 -0.000003618 -0.000000283 -0.000001303 -0.000002938 -0.000005485 -0.000002974 -0.000000811 0.000000474 -0.000005538 -0.000004989 0.000005809 0.000003414 0.000002450 0.000000235 0.000002800 0.000000359 -0.000002379 -0.000003757 -0.000000420 0.000003822 -0.000002401 -0.000000690 0.000001510 -0.000001987 0.000001846 0.000001033 0.000003960 0.000000432 -0.000003523 -0.000003845 0.000004011 0.000000252 -0.000001077 0.000004470 -0.000004637 -0.000001929 -0.000002518 0.000003858 -0.000002416 -0.000002249 0.000000884 -0.000000406 -0.000006779 0.000006977 0.000002094 -0.000003144 0.000003576 338.67820319999976 AuxInfo=1/0/N:11,13,17,18,23,24,15,16,21,22,10,6,7,8,9,14,19,25,12,20,1,2,4,5,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:49ClFONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s3s13;s12;s12;s15;s16;s1s17s18;s3;s20;s20;s21;s22;s2s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000200400 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H24ClFN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.67820319999976 0 1 AuxInfo=1/0/N:11,13,17,18,23,24,15,16,21,22,10,6,7,8,9,14,19,25,12,20,1,2,4,5,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:49ClFONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s3s13;s12;s12;s15;s16;s1s17s18;s3;s20;s20;s21;s22;s2s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31685.inp" -scrdir="/scratch/" chk=000200400-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 000200400 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 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000313 0.000057 0.090657 0.024569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.6182692265 306 708 306 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 49 49 49 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 0 338.67820319999976 AuxInfo=1/0/N:11,13,17,18,23,24,15,16,21,22,10,6,7,8,9,14,19,25,12,20,1,2,4,5,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:49ClFONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s3s13;s12;s12;s15;s16;s1s17s18;s3;s20;s20;s21;s22;s2s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 19.965412 0.000000 15.122757 5.607249 0.000000 8.992717 11.550986 6.279082 0.000000 6.091785 14.207347 9.103113 2.906297 0.000000 8.342825 11.830782 6.809930 1.482122 2.486382 0.000000 8.351400 12.825319 7.401806 1.483589 2.492277 2.414636 0.000000 6.942895 13.070879 8.209236 2.494176 1.475661 1.539720 2.889970 0.000000 6.961425 13.982996 8.704875 2.480339 1.482807 2.876416 1.536704 2.462870 0.000000 10.411808 10.408419 4.966918 1.484849 4.323358 2.477961 2.459730 3.836700 3.813359 0.000000 11.335710 9.026500 3.810509 2.529763 5.312753 3.112892 3.836734 4.458376 4.988018 1.542834 0.000000 4.676311 15.519443 10.494221 4.317631 1.416136 3.785523 3.790061 2.498061 2.508646 5.739155 6.699382 0.000000 12.801373 7.906061 2.414184 3.887238 6.739595 4.539398 4.992577 5.957931 6.305425 2.553756 1.545861 8.144354 0.000000 13.793868 6.499316 1.474268 5.076167 7.832779 5.523982 6.328465 6.859074 7.522550 3.916970 2.547940 9.200704 1.530122 0.000000 4.118914 15.848119 11.102940 5.190298 2.485773 4.376165 4.972577 2.896408 3.754272 6.614361 7.345386 1.429289 8.847002 9.738520 0.000000 4.116863 16.668911 11.481820 5.221798 2.476040 4.922688 4.329926 3.817489 3.004363 6.577713 7.715942 1.430203 9.085894 10.256343 2.442251 0.000000 2.803227 17.211879 12.511570 6.573710 3.776955 5.771488 6.240153 4.305735 4.932347 8.000906 8.756646 2.476908 10.256369 11.144426 1.411346 2.821191 0.000000 2.804855 17.968909 12.846895 6.595667 3.768498 6.195575 5.737226 4.971596 4.383310 7.968045 9.067394 2.476109 10.460826 11.597586 2.822418 1.407845 2.446792 0.000000 1.828559 18.212817 13.308735 7.164439 4.263314 6.540618 6.548754 5.156016 5.173791 8.584217 9.517980 2.847753 10.978303 11.989950 2.433105 2.432458 1.404990 1.408595 0.000000 16.240745 4.207197 1.403730 7.517992 10.290512 7.950667 8.710804 9.299162 9.957959 6.275822 4.999173 11.658763 3.735019 2.465366 12.170943 12.708918 13.571691 14.054233 14.441634 0.000000 16.284537 3.713323 2.498094 7.868722 10.501037 8.148404 9.184463 9.375993 10.294168 6.801369 5.359994 11.813635 4.402055 2.900156 12.172379 12.963085 13.548455 14.261333 14.520552 1.418396 0.000000 17.484208 3.706263 2.383899 8.662264 11.481403 9.158953 9.759644 10.556968 11.081471 7.331934 6.189131 12.868855 4.787038 3.737599 13.444997 13.861648 14.849964 15.226275 15.674993 1.418842 2.459584 0.000000 17.566752 2.423882 3.766657 9.263944 11.856876 9.500135 10.592115 10.692534 11.679817 8.214896 6.765041 13.148955 5.809007 4.314114 13.448651 14.325149 14.808704 15.607393 15.821206 2.449833 1.414648 2.833093 0.000000 18.680788 2.426070 3.689638 9.943010 12.729575 10.376617 11.090127 11.738773 12.375181 8.655207 7.436067 14.100996 6.102438 4.914439 14.607470 15.138995 16.005028 16.489743 16.883428 2.450866 2.841437 1.407621 2.463344 0.000000 18.691339 1.412656 4.195049 10.180722 12.871281 10.499444 11.435967 11.771006 12.617835 9.012873 7.652310 14.200672 6.500189 5.113462 14.580867 15.324116 15.957888 16.638063 16.923067 2.794542 2.425487 2.419924 1.402228 1.407983 0.000000 9.030339 11.001623 6.250296 2.123320 3.421551 1.103876 3.378925 2.156301 3.871161 2.698700 2.739345 4.618321 4.167145 4.894028 4.956632 5.863903 6.341667 7.073324 7.265514 7.276089 7.334541 8.545812 8.645269 9.691489 9.706365 0.000000 8.395561 12.131287 7.046058 2.155426 2.793136 1.121023 2.698689 2.177467 3.298887 2.790426 3.596403 3.982859 4.816188 5.881112 4.630880 4.981421 5.949183 6.226993 6.627011 8.219690 8.518907 9.347440 9.868403 10.588250 10.792796 1.799437 0.000000 8.395632 13.144965 7.648719 2.162358 2.793253 2.703682 1.120286 3.304762 2.177349 2.783400 4.267846 3.980155 5.269688 6.676777 5.210465 4.366019 6.412894 5.745578 6.626890 8.991309 9.556591 9.966647 10.967567 11.321876 11.745859 3.718313 2.501656 0.000000 9.056237 12.787468 7.317599 2.116499 3.435820 3.374429 1.105851 3.888155 2.164496 2.655551 4.023110 4.634135 4.976512 6.358525 5.865928 4.991806 7.084590 6.374246 7.289748 8.649802 9.215035 9.623042 10.619951 10.971150 11.392230 4.216490 3.709005 1.802422 0.000000 7.163210 12.883787 8.223253 2.804297 2.148202 2.176121 3.379760 1.114829 2.826791 4.144168 4.512906 2.958282 6.057921 6.810952 3.117057 4.294502 4.478811 5.363113 5.427515 9.236905 9.194802 10.547827 10.474823 11.677905 11.616409 2.434971 3.093630 4.059539 4.197825 0.000000 6.638944 13.408933 8.734480 3.425820 2.112678 2.151954 3.847024 1.103753 3.402945 4.622911 5.120542 2.660149 6.582049 7.381005 2.613612 4.029336 3.933142 4.989230 4.939193 9.761558 9.763989 11.031535 11.036524 12.169488 12.143354 2.489799 2.426075 4.049144 4.898670 1.798599 0.000000 6.659508 14.910193 9.536275 3.423988 2.128933 3.856049 2.160937 3.409818 1.100682 4.611284 5.911024 2.673816 7.131806 8.427346 4.063815 2.595943 5.025076 3.927498 4.959928 10.830078 11.244610 11.895387 12.641218 13.218926 13.531172 4.900015 4.080327 2.461001 2.498076 3.833567 4.218438 0.000000 7.196589 13.870488 8.737963 2.755625 2.137699 3.323230 2.166954 2.790947 1.113796 4.089401 5.055098 2.966950 6.403882 7.513164 3.999134 3.520026 5.146803 4.777025 5.456780 9.935894 10.190340 11.096732 11.549284 12.352593 12.529103 4.131813 4.018340 3.090600 2.449660 2.699530 3.809791 1.789809 0.000000 10.864334 10.564476 5.043696 2.099333 4.832155 3.401824 2.576813 4.592446 3.994613 1.107665 2.165517 6.222861 2.740971 4.181599 7.227160 6.897083 8.583001 8.303113 9.045263 6.395122 7.052772 7.341165 8.459169 8.696553 9.160496 3.732816 3.726730 2.973130 2.287813 4.822861 5.487724 4.637847 4.166499 0.000000 10.585868 10.561645 5.082911 2.165418 4.607752 2.730088 2.824522 4.191414 4.248710 1.122048 2.185678 5.985133 2.800169 4.205376 6.885859 6.755087 8.239934 8.129680 8.777390 6.416250 7.052317 7.370991 8.452287 8.715509 9.163367 3.005838 2.571899 2.686519 3.143488 4.735718 4.808221 4.926131 4.764680 1.789685 0.000000 11.291580 9.082379 4.156193 2.714056 5.373550 3.421244 4.025753 4.500166 4.968060 2.163694 1.107403 6.713046 2.194550 2.820454 7.298338 7.758776 8.697631 9.084046 9.489737 5.215403 5.405039 6.467630 6.771218 7.643649 7.743956 3.017619 4.169910 4.702647 4.106252 4.286442 5.253804 5.934688 4.789029 2.520524 3.092123 0.000000 11.126278 8.984387 4.098716 2.834518 5.267527 2.849717 4.251280 4.192173 5.254855 2.189574 1.108316 6.591697 2.176698 2.753673 7.064201 7.726134 8.463269 9.022084 9.336231 5.138365 5.311224 6.396550 6.672176 7.562184 7.650278 2.154051 3.261998 4.584175 4.682697 4.289045 4.642767 6.238359 5.396210 3.090940 2.529548 1.780897 0.000000 12.968344 8.103307 2.617244 4.199911 6.942932 4.708665 5.177839 6.219348 6.580360 2.782093 2.190887 8.339629 1.107168 2.156068 9.080107 9.228962 10.473008 10.600941 11.153593 3.952101 4.782115 4.823754 6.142850 6.171290 6.701720 4.408661 4.723767 5.217661 5.234202 6.501747 6.749730 7.337202 6.853960 3.048373 2.565056 3.110706 2.551527 0.000000 13.154903 8.127156 2.629275 4.163641 7.068938 5.104874 5.057511 6.459953 6.409206 2.812424 2.189912 8.480672 1.106750 2.158645 9.297256 9.311132 10.698471 10.707174 11.326952 3.969475 4.796568 4.846285 6.160847 6.195596 6.724180 4.899524 5.428199 5.391807 4.796852 6.519235 7.207342 7.144810 6.434886 2.540575 3.177768 2.536111 3.097412 1.779135 0.000000 13.640792 6.448807 2.122636 5.256153 7.821463 5.400485 6.602743 6.713147 7.721318 4.229993 2.811686 9.141871 2.188121 1.110712 9.550705 10.279806 10.937126 11.578207 11.864957 2.749836 2.839820 4.069657 4.189094 5.102500 5.119600 4.618673 5.693079 6.889848 6.809692 6.696611 7.079710 8.675643 7.772401 4.741824 4.397337 3.192456 2.556712 2.519984 3.092250 0.000000 13.835868 6.465766 2.123369 5.239042 7.948970 5.767210 6.518571 6.954362 7.586765 4.259537 2.821438 9.286881 2.189651 1.110433 9.775494 10.368370 11.171591 11.691012 12.045249 2.759433 2.852378 4.080376 4.204156 5.116402 5.135345 5.109442 6.309478 7.034340 6.484558 6.729452 7.537829 8.523358 7.413698 4.435198 4.792991 2.640617 3.120200 3.091258 2.519236 1.804611 0.000000 4.954328 15.118192 10.589874 5.018114 2.747158 4.041248 5.119432 2.559783 4.077044 6.394810 6.913178 2.198682 8.433172 9.186462 1.092948 3.445984 2.151466 3.914467 3.409553 11.579013 11.478505 12.891369 12.711545 13.997952 13.887645 4.397402 4.409771 5.441957 6.055747 2.596615 2.076695 4.631196 4.216528 7.111110 6.712860 6.828290 6.517357 8.710137 8.969043 8.918041 9.190197 0.000000 4.954958 16.618455 11.282617 5.072775 2.726018 5.029473 3.934407 4.191797 2.758279 6.318748 7.596581 2.197621 8.868944 10.139853 3.445248 1.093832 3.914277 2.150374 3.411444 12.564732 12.931723 13.650477 14.319762 14.967507 15.247692 6.064031 5.021117 3.870744 4.441772 4.736620 4.583927 2.002015 3.394467 6.495286 6.452154 7.687420 7.736547 8.971214 8.991817 10.258004 10.288998 4.372147 0.000000 2.934756 17.541089 13.054802 7.327053 4.659189 6.413606 7.145351 4.936526 5.876696 8.738330 9.360595 3.465036 10.875405 11.656217 2.176340 3.915293 1.094135 3.438313 2.174188 14.046005 13.923977 15.357096 15.134708 16.460118 16.329401 6.839833 6.619658 7.347631 8.016639 4.995959 4.413407 6.058348 6.017454 9.384843 8.991673 9.268933 8.975555 11.113568 11.380328 11.372803 11.652976 2.470712 5.008372 0.000000 2.936267 18.841066 13.620857 7.363318 4.647591 7.079768 6.354907 5.944196 5.049581 8.685209 9.872645 3.464586 11.216098 12.416801 3.916628 2.173783 3.437933 1.094226 2.177648 14.864846 15.135804 15.997832 16.498764 17.288649 17.493474 8.011551 7.054130 6.290052 6.880935 6.359814 6.014186 4.393492 5.457259 8.928551 8.809531 9.908079 9.894100 11.325270 11.396480 12.447825 12.527205 5.008644 2.470474 4.341840 0.000000 15.413500 4.587630 2.791213 7.225757 9.741845 7.416971 8.605111 8.556697 9.611727 6.303564 4.791413 11.014670 4.116700 2.597085 11.296718 12.211859 12.656406 13.477853 13.671132 2.194994 1.093179 3.457922 2.166909 3.934518 3.412186 6.543367 7.866159 9.040471 8.708991 8.311474 8.918014 10.604768 9.467598 6.655691 6.645496 4.733772 4.635972 4.633907 4.641852 2.350391 2.359278 10.562334 12.248055 12.990900 14.384143 0.000000 17.546979 4.604378 2.561365 8.641739 11.493028 9.231066 9.615846 10.679063 11.009849 7.234979 6.274703 12.898306 4.771018 4.032924 13.574789 13.806509 14.982037 15.190249 15.727166 2.167627 3.440434 1.093714 3.926546 2.183319 3.423201 8.728932 9.343059 9.746626 9.411965 10.749751 11.195522 11.750380 11.084128 7.139316 7.184829 6.649420 6.592871 4.660554 4.683578 4.501455 4.509420 13.097638 13.514603 15.553333 15.907442 4.351071 0.000000 17.745747 2.647422 4.678659 9.732981 12.200907 9.873163 11.114440 10.967435 12.105632 8.801004 7.298206 13.441514 6.516763 4.989091 13.634329 14.672090 14.962882 15.912752 16.037429 3.449664 2.190334 3.926751 1.093883 3.446199 2.167247 8.951689 10.296615 11.540216 11.196185 10.675607 11.256357 13.106208 11.925244 9.112752 9.094638 7.213082 7.108563 6.917643 6.933832 4.735094 4.750081 12.835915 14.740523 15.215845 16.841015 2.510044 5.020309 0.000000 19.646375 2.650540 4.569387 10.848340 13.661085 11.319910 11.938869 12.711715 13.265994 9.514822 8.368706 15.044375 6.972815 5.885676 15.592107 16.045990 16.993070 17.408625 17.842063 3.450885 3.934908 2.186398 3.445880 1.093681 2.173438 10.672173 11.486364 12.127546 11.777199 12.683592 13.152046 14.073663 13.266697 9.497977 9.521900 8.611736 8.533896 6.962091 6.988214 6.112016 6.125953 15.007666 15.832641 17.470553 18.182175 5.027877 2.541478 4.335095 0.000000 C20H24ClFN2O 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 0 338.67820319999976 AuxInfo=1/0/N:11,13,17,18,23,24,15,16,21,22,10,6,7,8,9,14,19,25,12,20,1,2,4,5,3/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:49ClFONNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s3s13;s12;s12;s15;s16;s1s17s18;s3;s20;s20;s21;s22;s2s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9311663 0.0343310 0.0332917 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102974 LenC2= 14022 LenP2D= 43014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.50D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 263 263 263 263 264 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1519.30965201473 -1519.42188945715 -0.112237442425 -1519.64891365707 -0.227024199920 -1519.64808064750 0.000833009577 -1519.66063752394 -0.012556876448 -1519.66188201519 -0.001244491249 -1519.66193473589 -0.000052720692 -1519.66194262885 -0.000007892969 -1519.66202972268 -0.000087093823 -1519.66203242987 -0.000002707187 -1519.66203087704 0.000001552823 -1519.66203289115 -0.000002014108 -1519.66203290465 -0.000000013502 -1519.66203290504 -0.000000000382 -1519.66203290511 -0.000000000072 -1519.66203290515 -0.000000000043 -1519.66203291 16 1.513042015695e+03 -7.569456071677e+03 2.533133753850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 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= 570000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 6.05D+02 1.37D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.16D+02 2.66D+00. 147 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.05D+00 1.74D-01. 147 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.33D-03 4.52D-03. 94 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.86D-07 4.69D-05. 10 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.15D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.29D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 694 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.266 9.291 224.735 -0.849 -6.734 133.250 588.463 8.586 450.574 -1.478 -23.423 225.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6097S Sun Nov 5 07:59:58 2017 -100.69211 -24.26862 -18.79762 -14.02161 -14.00228 -9.98599 -9.97389 -9.96368 -9.95275 -9.95187 -9.93778 -9.93776 -9.93171 -9.93166 -9.93164 -9.92311 -9.92221 -9.92200 -9.91806 -9.91538 -9.91497 -9.91010 -9.90987 -9.90911 -9.90888 -9.17113 -6.99681 -6.98310 -6.98297 -1.09578 -0.97416 -0.88177 -0.84498 -0.79653 -0.79116 -0.75001 -0.73884 -0.71025 -0.69909 -0.69414 -0.68389 -0.67696 -0.65252 -0.62000 -0.60196 -0.58547 -0.56710 -0.55330 -0.54504 -0.53956 -0.53460 -0.50687 -0.49488 -0.48931 -0.46638 -0.45286 -0.44703 -0.43898 -0.43701 -0.43390 -0.42517 -0.41440 -0.41177 -0.40918 -0.40011 -0.39848 -0.39394 -0.38809 -0.38589 -0.38158 -0.37479 -0.36842 -0.36018 -0.35128 -0.34460 -0.34196 -0.33677 -0.33417 -0.32901 -0.32466 -0.32284 -0.31525 -0.30966 -0.30645 -0.30296 -0.29507 -0.28916 -0.28737 -0.27500 -0.25923 -0.24240 -0.23735 -0.23264 -0.19755 -0.18035 -0.16908 -0.05309 -0.04449 -0.03108 -0.02861 -0.00540 0.04109 0.04765 0.06239 0.06488 0.07045 0.08020 0.08860 0.09008 0.09436 0.09473 0.09999 0.10559 0.11244 0.11554 0.12398 0.12644 0.13101 0.13208 0.13704 0.14088 0.14356 0.15085 0.15284 0.15400 0.15669 0.16014 0.16446 0.16691 0.17202 0.17600 0.18387 0.18529 0.19299 0.19704 0.20032 0.20533 0.20663 0.20869 0.21412 0.22537 0.22818 0.23504 0.24273 0.24792 0.25523 0.26219 0.26403 0.27473 0.27957 0.28292 0.28884 0.29501 0.30275 0.30604 0.30683 0.31017 0.31153 0.32321 0.32529 0.33310 0.33453 0.33827 0.34368 0.34415 0.35078 0.35476 0.36113 0.36336 0.36711 0.36734 0.38086 0.38515 0.38697 0.38960 0.39005 0.39427 0.39720 0.40135 0.40311 0.40805 0.41947 0.42162 0.42240 0.42833 0.43136 0.43849 0.44753 0.45837 0.46539 0.46779 0.47300 0.47585 0.47964 0.49093 0.50347 0.50904 0.51225 0.52170 0.52345 0.54026 0.56841 0.59257 0.60581 0.61245 0.61437 0.61828 0.62574 0.63196 0.63804 0.64189 0.67055 0.69209 0.69843 0.71181 0.71855 0.73372 0.76299 0.79758 0.80875 0.82182 0.82422 0.83317 0.84268 0.86895 0.87231 0.88455 0.89442 0.89535 0.90051 0.91644 0.92050 0.93490 0.94132 0.95040 0.95948 0.96612 0.97223 0.98194 0.98334 0.99098 1.00119 1.00383 1.01482 1.02899 1.03361 1.04182 1.05293 1.07878 1.08781 1.09615 1.10447 1.11203 1.12711 1.13627 1.14878 1.15407 1.15927 1.16347 1.19496 1.19626 1.22347 1.25899 1.26241 1.27091 1.28597 1.30465 1.31795 1.34786 1.43367 1.45460 1.46533 1.52945 1.56381 1.58788 1.78346 1.94283 5.88563 5.91646 5.92031 8.81510 22.25016 22.28308 22.47718 22.48463 22.51579 22.53466 22.55452 22.56081 22.56687 22.56927 22.60044 22.61279 22.62842 22.64050 22.66478 22.66830 22.67030 22.69491 22.75376 22.77203 31.53911 31.56265 41.55932 52.99454 217.71651 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 Cl F O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.078430 -0.212185 -0.266208 -0.072997 -0.173459 -0.362536 -0.361425 -0.411388 -0.386403 -0.343211 -0.392788 0.484046 -0.395480 -0.314936 -0.361113 -0.366920 -0.221040 -0.221953 -0.118528 0.361147 -0.308036 -0.343539 -0.368287 -0.339686 0.311201 0.206885 0.187170 0.186951 0.211709 0.212514 0.216313 0.205023 0.219525 0.209758 0.178203 0.213659 0.196271 0.213607 0.215702 0.205012 0.209332 0.238298 0.223064 0.248087 0.248738 0.253561 0.256367 0.252242 0.256168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl F O N N C C C C C C C C C C C C C C C C C C C C -0.078430 -0.212185 -0.266208 -0.072997 -0.173459 0.031519 0.037234 0.017439 0.038145 0.044749 0.017142 0.484046 0.033829 0.099409 -0.122815 -0.143857 0.027047 0.026785 -0.118528 0.361147 -0.054475 -0.087172 -0.116045 -0.083519 0.311201 0.00000 3.89056374e-01 5.22264367e-01 3.31027347e-02 3.96266206e+02 9.29062297e+00 2.24734628e+02 -8.49126156e-01 -6.73390281e+00 1.33250190e+02 -11.7305 -0.0003 0.0009 0.0014 1.6496 4.5435 12.7464 13.9225 20.4663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7161 13.1765 19.8902 29.0626 47.4018 55.3140 66.9513 77.4164 97.3334 106.5725 123.8214 140.5720 148.2341 166.7458 180.7290 225.9522 243.4016 249.1297 258.9010 301.6142 324.1490 342.7574 354.8962 361.6741 385.7173 407.1854 412.7437 418.7392 439.5251 447.9082 470.9943 496.5534 506.8058 512.2350 523.8977 572.8590 626.2469 627.1356 644.2841 695.7524 703.2917 724.7014 732.6150 751.0435 773.8355 793.2025 799.1316 808.4486 813.4999 818.7629 826.6944 844.5428 914.6507 917.4797 926.2092 930.1249 943.0433 944.4527 955.4808 972.6682 983.2846 996.5959 1000.4759 1048.0323 1050.2621 1056.5635 1066.1567 1080.8704 1086.9942 1100.8393 1103.7673 1118.3733 1124.5274 1139.3225 1152.6584 1153.4199 1168.9647 1181.5858 1196.6736 1199.2881 1211.5204 1227.7810 1238.5004 1251.6912 1260.1954 1277.7983 1285.2049 1288.0090 1293.5685 1301.0812 1306.1964 1330.8915 1343.7072 1344.4629 1359.3415 1366.3090 1371.9594 1373.8991 1378.6687 1389.1296 1397.7843 1414.0921 1415.3637 1453.0459 1457.3667 1460.5003 1466.2890 1468.3424 1470.6865 1479.0654 1487.2691 1491.4970 1495.9891 1572.0747 1598.2889 1610.2742 1618.9885 2836.2653 2847.3221 2862.4309 2911.4136 2925.0167 2943.9275 2976.0087 2993.3911 3001.0662 3007.1081 3032.4439 3034.9100 3050.0484 3054.2088 3065.1121 3088.4974 3148.3154 3154.4705 3159.8198 3161.7231 3169.3943 3176.4595 3178.5602 3182.9192 3.9265 5.5942 5.1789 6.5471 4.9944 3.9575 4.7379 2.0049 3.4622 6.0443 6.3796 3.9446 2.3504 7.1086 3.5720 2.7718 3.2312 6.5492 2.7041 3.1527 4.1269 4.8926 7.4744 5.7653 2.5245 3.1206 3.0153 3.0729 4.5543 5.3640 2.9359 3.4014 2.4730 2.9016 5.6682 3.5874 6.9488 7.0283 2.6751 3.1594 3.6715 6.6327 4.7508 1.0880 3.0639 1.2579 1.3393 1.7254 1.2266 6.2401 1.5924 1.5567 2.0230 1.7475 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