Gaussian 09 GINC-KIMIK2019 CBGUSER 000119544 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:17,21,12,10,19,13,14,18,16,8,20,7,9,15,22,6,5,11,4,3,2,1/CRV:14.3,15.3,20.2,22.1/rA:50O1ON2NCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s3s9;s8s10;s5;s8;s1s6;s11s15;s5;s9;s13;s2s14s19;s11;s3s4s18;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11237.inp" -scrdir="/scratch/" chk=000119544.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119544 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 15 20 48 11 22 22 49 50 6 8 13 17 7 15 23 9 10 24 12 14 25 11 18 26 12 27 28 16 21 29 30 19 31 32 20 33 34 16 35 36 37 38 39 22 40 41 20 42 43 44 45 46 47 1.2309 1.4263 0.9721 1.4829 1.3104 1.3667 1.0145 1.0142 1.5724 1.574 1.5664 1.5488 1.5566 1.5547 1.1014 1.5252 1.5289 1.0956 1.5366 1.5363 1.1003 1.531 1.5098 1.104 1.5208 1.0964 1.0967 1.5218 1.545 1.097 1.0974 1.5276 1.0975 1.0969 1.5332 1.0966 1.0975 1.5281 1.0961 1.096 1.0937 1.0937 1.0963 1.5187 1.0929 1.093 1.5297 1.0966 1.0964 1.0956 1.0969 1.0942 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 20 11 22 22 49 6 6 6 8 8 13 5 5 5 7 7 15 6 6 6 9 9 10 5 5 5 12 12 14 7 7 7 11 11 18 7 7 7 12 12 27 3 3 3 9 9 16 8 8 8 10 10 29 5 5 5 19 19 31 8 8 8 20 20 33 1 1 6 11 11 11 15 15 35 5 5 5 37 37 38 9 9 9 22 22 40 13 13 13 20 20 42 2 2 2 14 14 19 11 11 11 45 45 46 3 3 4 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 48 22 49 50 50 8 13 17 13 17 17 7 15 23 15 23 23 9 10 24 10 24 24 12 14 25 14 25 25 11 18 26 18 26 26 12 27 28 27 28 28 9 16 21 16 21 21 10 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 6 16 16 15 35 36 35 36 36 37 38 39 38 39 39 22 40 41 40 41 41 20 42 43 42 43 43 14 19 44 19 44 44 45 46 47 46 47 47 4 18 18 108.197 104.8838 121.7957 121.0721 117.1321 110.6507 109.0263 111.1458 109.7949 107.5116 108.6771 112.4903 115.6092 106.6467 111.3524 106.7085 103.0696 108.3428 110.2204 109.9808 111.5057 108.9591 107.8208 113.9829 110.7293 108.6005 111.57 105.2827 106.1875 111.6525 121.1347 107.3281 101.3758 108.8492 105.9108 110.6391 110.1294 110.5128 108.744 110.0329 106.6889 102.851 113.0285 106.7858 107.5952 116.6575 109.8911 113.7678 110.0704 108.9671 109.3427 108.646 105.724 113.6048 110.3527 110.4473 107.8596 108.4087 105.8356 111.2235 110.7661 110.3463 110.8264 108.1726 105.3131 123.1103 119.3822 117.2703 109.1909 111.9501 110.951 108.1738 109.2825 107.2135 112.3028 112.2818 110.721 107.2706 107.1599 106.7966 97.2593 112.9073 114.0743 111.5217 110.3517 110.149 111.321 108.9826 109.2519 109.8278 110.2713 107.0817 108.9562 108.9869 106.6826 113.2363 109.9697 108.7961 110.1894 112.6915 112.2372 107.2195 106.5807 107.6077 125.7801 115.7077 118.5104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 48 48 48 22 22 22 11 11 49 49 50 50 8 8 8 13 13 13 17 17 17 6 6 6 13 13 13 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 8 8 8 13 13 13 5 5 5 15 15 15 23 23 23 5 5 7 7 23 23 6 6 6 10 10 10 24 24 24 6 6 6 9 9 9 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 12 12 12 25 25 25 7 7 7 18 18 18 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 27 27 27 28 28 28 3 3 3 9 9 9 21 21 21 3 3 3 9 9 9 16 16 16 5 5 5 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 1 1 1 6 6 6 9 9 40 40 41 41 13 13 13 42 42 42 43 43 43 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 11 11 11 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 14 19 44 9 16 21 4 18 3 18 3 18 7 15 23 7 15 23 7 15 23 12 14 25 12 14 25 12 14 25 19 31 32 19 31 32 19 31 32 37 38 39 37 38 39 37 38 39 9 10 24 9 10 24 9 10 24 1 16 1 16 1 16 11 18 26 11 18 26 11 18 26 12 27 28 12 27 28 12 27 28 10 29 30 10 29 30 10 29 30 20 33 34 20 33 34 20 33 34 3 16 21 3 16 21 3 16 21 22 40 41 22 40 41 22 40 41 8 29 30 8 29 30 8 29 30 15 35 36 15 35 36 15 35 36 45 46 47 45 46 47 45 46 47 20 42 43 20 42 43 20 42 43 2 19 44 2 19 44 2 19 44 11 35 36 11 35 36 3 4 3 4 3 4 2 14 44 2 14 44 2 14 44 -62.6 61.4094 178.7207 -28.1962 -143.9099 95.135 -176.7761 3.7254 -179.8661 -0.3803 0.2326 179.7184 -50.0684 -179.5217 66.5837 -170.918 59.6287 -54.2659 69.3083 -60.145 -174.0396 45.3815 -81.3876 162.389 165.7736 39.0045 -77.2189 -76.1631 157.0678 40.8444 142.726 21.4554 -95.2194 21.3539 -99.9166 143.4085 -95.9841 142.7454 26.0705 -61.3171 59.6711 178.9394 59.9177 -179.0941 -59.8258 178.7017 -60.3101 58.9582 -179.8585 57.8855 -60.8621 -48.242 -170.498 70.7544 63.5264 -58.7296 -177.4773 -10.7975 174.8411 -140.8019 44.8368 105.1404 -69.221 62.3874 -178.4206 -56.8214 -176.1448 -56.9528 64.6464 -57.2521 61.9399 -176.461 -59.3396 -179.5894 62.7846 -179.7106 60.0395 -57.5865 60.7204 -59.5294 -177.1554 -49.205 -172.3124 72.1782 77.1253 -45.9821 -161.4916 -168.1168 68.7758 -46.7337 -64.8904 58.8315 175.0535 167.0168 -69.2614 46.9607 52.8188 176.5407 -67.2372 172.1394 -68.3043 55.6539 41.7991 161.3555 -74.6863 -69.5572 49.9992 173.9574 -160.9088 82.0065 -44.7472 -36.7669 -153.8516 79.3946 76.8134 -40.2713 -167.025 55.6836 179.1877 -65.8782 176.7581 -59.7377 55.1963 -66.7214 56.7828 171.7168 170.9916 51.2337 -68.4992 58.1406 -61.6173 178.6498 -69.8317 170.4104 50.6775 59.4107 179.1221 -59.1977 173.7021 -66.5864 55.0938 -63.5227 56.1887 177.8689 -60.7028 60.5836 177.2738 61.952 -176.7616 -60.0714 176.1189 -62.5947 54.0955 146.8653 25.4091 -96.5348 23.1778 -98.2784 139.7776 -91.7992 146.7446 24.8006 135.7644 -102.1738 14.2387 -49.6552 72.4066 -171.1808 22.2581 -157.2789 140.4241 -39.1129 -96.8099 83.6531 -86.5001 34.9388 157.5367 152.7082 -85.8528 36.745 34.931 156.3699 -81.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 16080 LenP2D= 51508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.51D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00232 0.00237 0.00421 0.00543 0.00651 0.00700 0.00796 0.00882 0.01031 0.01311 0.01364 0.01423 0.01619 0.01697 0.01998 0.02118 0.02314 0.02556 0.02808 0.02920 0.03305 0.03584 0.03767 0.03936 0.03994 0.04163 0.04253 0.04431 0.04499 0.04585 0.04659 0.04790 0.04844 0.04902 0.05064 0.05193 0.05259 0.05344 0.05376 0.05459 0.05572 0.05618 0.05661 0.05689 0.05786 0.05926 0.06050 0.06111 0.06274 0.06633 0.06719 0.07438 0.07632 0.07766 0.07847 0.07886 0.07969 0.08084 0.08141 0.08343 0.08460 0.08517 0.08703 0.09153 0.09255 0.10053 0.10848 0.12125 0.12868 0.13629 0.14091 0.15250 0.15358 0.15823 0.15910 0.16000 0.16001 0.16007 0.16011 0.16081 0.16231 0.16443 0.16770 0.17923 0.18669 0.19662 0.20325 0.20835 0.21858 0.22415 0.24243 0.24560 0.24780 0.25182 0.26715 0.27226 0.27358 0.27748 0.27840 0.28087 0.28225 0.28438 0.28926 0.29150 0.29217 0.29464 0.29622 0.29818 0.31107 0.32363 0.33002 0.33076 0.33391 0.33679 0.33919 0.33959 0.33993 0.34013 0.34029 0.34047 0.34055 0.34077 0.34083 0.34090 0.34103 0.34143 0.34169 0.34194 0.34251 0.34310 0.34344 0.34355 0.34433 0.34554 0.34676 0.36346 0.40416 0.45251 0.45329 0.51964 0.52634 0.60418 0.88264 RFO step: Lambda=-2.86130270D-07. 1 2 0.00104793 0.00000095 0.00000096 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 2.38336 2.80047 1.87469 2.84887 2.50003 2.60873 1.91837 1.92422 2.96986 2.98889 2.97976 2.93606 2.98126 2.93870 2.11336 2.89835 2.91791 2.09627 2.92731 2.93189 2.09970 2.95447 2.92488 2.10473 2.91186 2.09365 2.09890 2.91960 2.93389 2.09387 2.09558 2.91601 2.10112 2.08337 2.93327 2.09698 2.08968 2.90654 2.09431 2.08491 2.08946 2.08229 2.09193 2.91472 2.08717 2.09407 2.93285 2.09318 2.09022 2.08602 2.08625 2.08861 2.08813 1.88725 1.84952 2.11710 2.07644 2.08753 1.91358 1.90134 1.95090 1.89092 1.89692 1.90926 1.99491 2.00354 1.86283 1.96259 1.81207 1.80231 1.88176 1.90550 1.90670 1.96590 1.91219 1.89122 1.98399 1.92885 1.85285 1.98017 1.85051 1.85629 1.97402 2.14452 1.86895 1.77862 1.83905 1.83384 1.93637 1.91413 1.90590 1.91766 1.92667 1.86160 1.80579 2.00279 1.87740 1.87496 1.99568 1.90872 1.97735 1.90208 1.90874 1.92413 1.89261 1.85490 1.96687 1.91121 1.90538 1.89822 1.94042 1.83711 1.92070 1.92952 1.93904 1.90138 1.91770 1.85416 2.14548 2.09203 2.04564 1.89713 1.90167 1.96103 1.91970 1.89317 1.89110 1.95902 1.93654 1.91676 1.89504 1.87080 1.88298 1.71680 1.98837 1.97058 1.97089 1.93113 1.88384 1.94702 1.91505 1.93843 1.91598 1.88999 1.85497 1.94027 1.95388 1.78598 1.93478 1.92421 1.91967 1.89282 1.97012 1.94483 1.88058 1.87800 1.89426 2.15232 2.02353 2.10731 -1.13200 1.04245 3.09725 -0.46443 -2.50143 1.65368 -3.04828 0.08606 -3.04828 0.10091 0.02323 -3.11077 -0.88927 3.08879 1.10342 -2.95583 1.02223 -0.96314 1.21542 -1.08971 -3.07507 0.82579 -1.42411 2.85318 2.89879 0.64889 -1.35700 -1.31135 2.72194 0.71605 2.53973 0.42450 -1.57834 0.45899 -1.65623 2.62411 -1.60623 2.56173 0.55889 -1.13658 0.98718 3.06737 0.97779 3.10155 -1.10144 3.03927 -1.12015 0.96004 3.13374 0.99272 -1.07263 -0.82487 -2.96589 1.25195 1.11134 -1.02968 -3.09503 -0.02044 3.12994 -2.34080 0.80957 2.00009 -1.13272 1.04326 -3.09540 -0.97486 -3.13642 -0.99190 1.12864 -1.03005 1.11447 -3.04817 -1.00462 -3.12626 1.12281 -3.09444 1.06710 -0.96701 1.07040 -1.05125 -3.08536 -0.90028 -3.04924 1.21304 1.32324 -0.82572 -2.84662 -2.92905 1.20518 -0.81573 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-0.00009 0.00015 -0.00029 -0.00021 0.00040 0.00005 0.00008 -0.00029 -0.00007 0.00050 0.00027 -0.00054 -0.00011 0.00021 0.00006 0.00031 -0.00026 -0.00021 0.00023 0.00012 -0.00011 -0.00023 0.00003 -0.00005 -0.00001 -0.00019 0.00012 0.00016 -0.00003 -0.00003 -0.00022 -0.00007 0.00018 0.00010 0.00005 -0.00003 -0.00001 -0.00005 0.00005 0.00010 -0.00006 -0.00004 -0.00030 -0.00006 0.00016 0.00016 -0.00011 0.00017 0.00027 -0.00017 0.00027 0.00012 -0.00048 -0.00003 -0.00001 -0.00020 -0.00010 -0.00040 0.00050 0.00020 -0.00024 0.00014 0.00010 0.00031 0.00013 0.00020 -0.00053 0.00006 -0.00020 -0.00002 -0.00022 -0.00004 0.00016 0.00003 0.00011 0.00002 0.00028 -0.00032 0.00011 -0.00033 0.00020 0.00037 0.00005 -0.00047 0.00004 -0.00001 0.00000 0.00026 0.00035 0.00011 -0.00035 -0.00030 -0.00004 0.00015 -0.00020 0.00009 -0.00006 0.00000 0.00002 0.00023 0.00003 -0.00027 0.00165 0.00165 0.00182 0.00013 0.00004 0.00008 0.00067 0.00002 0.00334 0.00401 -0.00148 -0.00081 0.00047 -0.00006 0.00080 0.00069 0.00016 0.00102 0.00072 0.00019 0.00105 -0.00016 -0.00013 -0.00007 -0.00016 -0.00013 -0.00006 0.00000 0.00003 0.00009 -0.00011 -0.00032 -0.00035 0.00003 -0.00018 -0.00020 -0.00035 -0.00056 -0.00058 0.00049 0.00052 0.00050 0.00046 0.00049 0.00047 0.00046 0.00050 0.00047 0.00035 -0.00009 0.00001 0.00050 0.00006 0.00016 0.00022 -0.00021 -0.00012 -0.00169 -0.00107 -0.00202 -0.00140 -0.00226 -0.00163 0.00022 0.00027 0.00019 0.00060 0.00065 0.00057 0.00035 0.00040 0.00032 -0.00033 -0.00026 -0.00029 -0.00054 -0.00047 -0.00049 -0.00026 -0.00019 -0.00022 -0.00027 -0.00023 -0.00050 -0.00011 -0.00007 -0.00034 -0.00028 -0.00024 -0.00051 -0.00054 -0.00117 -0.00110 -0.00076 -0.00138 -0.00132 -0.00064 -0.00126 -0.00120 -0.00032 -0.00033 -0.00034 -0.00019 -0.00020 -0.00021 -0.00021 -0.00021 -0.00023 0.00017 -0.00009 -0.00032 0.00017 -0.00009 -0.00032 0.00018 -0.00008 -0.00031 0.00028 0.00012 0.00035 0.00012 -0.00005 0.00019 0.00017 0.00000 0.00024 -0.00044 -0.00007 -0.00004 -0.00047 -0.00010 -0.00006 -0.00044 -0.00006 -0.00003 -0.00086 -0.00096 -0.00101 -0.00088 -0.00097 -0.00103 -0.00081 -0.00091 -0.00097 0.00041 0.00075 0.00049 0.00045 0.00079 0.00054 0.00022 0.00055 0.00030 0.00129 0.00090 0.00140 0.00179 0.00140 0.00189 0.00149 0.00110 0.00160 0.00209 0.00213 0.00162 0.00149 0.00152 0.00101 -0.00017 -0.00080 0.00021 -0.00042 0.00030 -0.00032 -0.00141 -0.00107 -0.00171 -0.00174 -0.00141 -0.00205 -0.00177 -0.00143 -0.00207 2.38331 2.79977 1.87476 2.84931 2.49999 2.60881 1.91840 1.92424 2.97001 2.98870 2.97971 2.93595 2.98073 2.93908 2.11356 2.89831 2.91782 2.09638 2.92735 2.93207 2.09975 2.95439 2.92484 2.10480 2.91197 2.09367 2.09888 2.91928 2.93395 2.09386 2.09556 2.91605 2.10096 2.08341 2.93338 2.09708 2.08964 2.90670 2.09448 2.08489 2.08946 2.08229 2.09192 2.91497 2.08705 2.09413 2.93308 2.09308 2.09032 2.08606 2.08626 2.08867 2.08814 1.88760 1.84949 2.11694 2.07648 2.08736 1.91349 1.90148 1.95061 1.89071 1.89732 1.90931 1.99499 2.00324 1.86276 1.96310 1.81234 1.80177 1.88166 1.90570 1.90676 1.96621 1.91193 1.89101 1.98421 1.92897 1.85274 1.97994 1.85054 1.85623 1.97401 2.14432 1.86906 1.77878 1.83902 1.83381 1.93615 1.91406 1.90608 1.91776 1.92672 1.86157 1.80578 2.00275 1.87745 1.87506 1.99561 1.90869 1.97705 1.90202 1.90890 1.92429 1.89250 1.85507 1.96714 1.91104 1.90565 1.89834 1.93994 1.83708 1.92070 1.92933 1.93895 1.90099 1.91820 1.85436 2.14524 2.09217 2.04573 1.89744 1.90180 1.96123 1.91917 1.89323 1.89090 1.95900 1.93632 1.91672 1.89520 1.87082 1.88309 1.71681 1.98865 1.97026 1.97100 1.93080 1.88404 1.94739 1.91509 1.93795 1.91603 1.88998 1.85498 1.94053 1.95423 1.78609 1.93442 1.92392 1.91962 1.89297 1.96992 1.94492 1.88052 1.87800 1.89427 2.15255 2.02356 2.10705 -1.13035 1.04410 3.09908 -0.46430 -2.50139 1.65375 -3.04761 0.08608 -3.04494 0.10492 0.02174 -3.11158 -0.88880 3.08873 1.10422 -2.95514 1.02239 -0.96212 1.21614 -1.08952 -3.07402 0.82563 -1.42424 2.85312 2.89864 0.64877 -1.35706 -1.31134 2.72197 0.71614 2.53962 0.42418 -1.57868 0.45903 -1.65641 2.62391 -1.60658 2.56117 0.55831 -1.13609 0.98770 3.06787 0.97826 3.10205 -1.10097 3.03974 -1.11966 0.96051 3.13409 0.99263 -1.07262 -0.82437 -2.96583 1.25210 1.11156 -1.02990 -3.09515 -0.02213 3.12887 -2.34283 0.80817 1.99783 -1.13435 1.04348 -3.09513 -0.97467 -3.13583 -0.99125 1.12921 -1.02970 1.11488 -3.04785 -1.00495 -3.12653 1.12252 -3.09498 1.06663 -0.96751 1.07014 -1.05144 -3.08558 -0.90056 -3.04947 1.21255 1.32312 -0.82579 -2.84696 -2.92933 1.20494 -0.81623 -1.21881 0.88173 2.93591 2.81220 -1.37044 0.68374 0.78483 2.88537 -1.34364 2.99229 -1.16576 0.95588 0.65596 2.78109 -1.38046 -1.25492 0.87021 2.99185 -2.79912 1.39410 -0.76314 -0.56755 -2.65752 1.46843 1.34732 -0.74266 -2.89989 0.98786 3.12445 -1.13447 3.10727 -1.03933 0.98494 -1.12750 1.00908 3.03335 3.00802 0.91646 -1.17936 1.01095 -1.08061 3.10676 -1.16419 3.02744 0.93162 0.95743 3.03977 -1.10668 2.95209 -1.24876 0.88798 -1.22806 0.85429 2.99102 -1.12225 1.00528 3.05073 1.00040 3.12793 -1.10981 3.01508 -1.14058 0.90487 2.73715 0.55158 -1.57783 0.61959 -1.56598 2.58779 -1.40530 2.69231 0.56290 2.25339 -1.94907 0.11589 -0.89731 1.18341 -3.03481 0.32672 -2.82255 2.42988 -0.71940 -1.73948 1.39442 -1.62556 0.55228 2.68420 2.53064 -1.57471 0.55721 0.51241 2.69024 -1.46102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000017 0.006738 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.060824e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 15 20 48 11 22 22 49 50 6 8 13 17 7 15 23 9 10 24 12 14 25 11 18 26 12 27 28 16 21 29 30 19 31 32 20 33 34 16 35 36 37 38 39 22 40 41 20 42 43 44 45 46 47 1.2612 1.4819 0.992 1.5076 1.323 1.3805 1.0152 1.0183 1.5716 1.5817 1.5768 1.5537 1.5776 1.5551 1.1183 1.5337 1.5441 1.1093 1.5491 1.5515 1.1111 1.5634 1.5478 1.1138 1.5409 1.1079 1.1107 1.545 1.5525 1.108 1.1089 1.5431 1.1119 1.1025 1.5522 1.1097 1.1058 1.5381 1.1083 1.1033 1.1057 1.1019 1.107 1.5424 1.1045 1.1081 1.552 1.1077 1.1061 1.1039 1.104 1.1052 1.105 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 20 11 22 22 49 6 6 6 8 8 13 5 5 5 7 7 15 6 6 6 9 9 10 5 5 5 12 12 14 7 7 7 11 11 18 7 7 7 12 12 27 3 3 3 9 9 16 8 8 8 10 10 29 5 5 5 19 19 31 8 8 8 20 20 33 1 1 6 11 11 11 15 15 35 5 5 5 37 37 38 9 9 9 22 22 40 13 13 13 20 20 42 2 2 2 14 14 19 11 11 11 45 45 46 3 3 4 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 48 22 49 50 50 8 13 17 13 17 17 7 15 23 15 23 23 9 10 24 10 24 24 12 14 25 14 25 25 11 18 26 18 26 26 12 27 28 27 28 28 9 16 21 16 21 21 10 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 6 16 16 15 35 36 35 36 36 37 38 39 38 39 39 22 40 41 40 41 41 20 42 43 42 43 43 14 19 44 19 44 44 45 46 47 46 47 47 4 18 18 108.1312 105.9697 121.3011 118.9714 119.6065 109.6401 108.9386 111.7781 108.3419 108.6856 109.3927 114.3001 114.7942 106.7321 112.4484 103.8238 103.2648 107.8171 109.1769 109.2461 112.6377 109.5605 108.3589 113.6741 110.5151 106.1605 113.4554 106.0263 106.3573 113.1032 122.8719 107.0828 101.9072 105.3696 105.0712 110.9458 109.6717 109.1999 109.874 110.3899 106.6618 103.4643 114.7517 107.567 107.4272 114.3439 109.3617 113.2937 108.9813 109.363 110.2445 108.4384 106.2778 112.6934 109.5043 109.1702 108.76 111.1779 105.2584 110.0482 110.5534 111.0991 108.9411 109.8764 106.2354 122.9271 119.8645 117.2064 108.6977 108.9575 112.3585 109.9907 108.4708 108.3519 112.2433 110.9556 109.8221 108.5777 107.1889 107.8869 98.3653 113.9252 112.9059 112.9236 110.6458 107.9359 111.5562 109.7241 111.0638 109.7777 108.2884 106.2822 111.1695 111.9488 102.3293 110.8545 110.2492 109.9888 108.4504 112.8795 111.4306 107.7496 107.6013 108.533 123.3187 115.9397 120.7402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 48 48 48 22 22 22 11 11 49 49 50 50 8 8 8 13 13 13 17 17 17 6 6 6 13 13 13 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 8 8 8 13 13 13 5 5 5 15 15 15 23 23 23 5 5 7 7 23 23 6 6 6 10 10 10 24 24 24 6 6 6 9 9 9 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 12 12 12 25 25 25 7 7 7 18 18 18 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 27 27 27 28 28 28 3 3 3 9 9 9 21 21 21 3 3 3 9 9 9 16 16 16 5 5 5 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 1 1 1 6 6 6 9 9 40 40 41 41 13 13 13 42 42 42 43 43 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 11 11 11 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 22 22 22 22 22 22 20 20 20 20 20 20 20 20 14 19 44 9 16 21 4 18 3 18 3 18 7 15 23 7 15 23 7 15 23 12 14 25 12 14 25 12 14 25 19 31 32 19 31 32 19 31 32 37 38 39 37 38 39 37 38 39 9 10 24 9 10 24 9 10 24 1 16 1 16 1 16 11 18 26 11 18 26 11 18 26 12 27 28 12 27 28 12 27 28 10 29 30 10 29 30 10 29 30 20 33 34 20 33 34 20 33 34 3 16 21 3 16 21 3 16 21 22 40 41 22 40 41 22 40 41 8 29 30 8 29 30 8 29 30 15 35 36 15 35 36 15 35 36 45 46 47 45 46 47 45 46 47 20 42 43 20 42 43 20 42 43 2 19 44 2 19 44 2 19 44 11 35 36 11 35 36 3 4 3 4 3 4 2 14 44 2 14 44 2 14 -64.8588 59.728 177.4596 -26.6099 -143.3211 94.7487 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178.0264 -59.5464 56.4221 -64.611 57.8162 173.7848 172.3723 52.5133 -67.5701 57.9504 -61.9086 178.008 -66.6778 173.4632 53.3798 54.9058 174.2209 -63.35 169.1923 -71.4926 50.9365 -70.3159 48.9992 171.4283 -64.3236 57.5555 174.7655 57.293 179.1721 -63.6179 172.739 -65.382 51.8281 156.7535 31.5518 -90.4829 35.3974 -89.8043 148.161 -80.6033 154.195 32.1603 128.99 -111.7959 6.5473 -51.4971 67.7171 -173.9397 18.7295 -161.6748 139.2097 -41.1946 -99.6825 79.9132 -93.057 31.7047 153.8914 145.0949 -90.1434 32.0434 29.4601 154.2218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:17,21,12,10,19,13,14,18,16,8,20,7,9,15,22,6,5,11,4,3,2,1/CRV:14.3,15.3,20.2,22.1/rA:50O1ON2NCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s3s9;s8s10;s5;s8;s1s6;s11s15;s5;s9;s13;s2s14s19;s11;s3s4s18;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.730924 0.000000 4.800108 8.495828 0.000000 7.029682 9.830648 2.383095 0.000000 2.941164 4.001278 5.844965 7.465274 0.000000 2.454162 4.641890 4.336006 6.007492 1.572408 0.000000 3.645131 5.719171 3.746223 4.981975 2.601521 1.556574 0.000000 4.487608 3.690846 6.637063 7.856181 1.574039 2.587625 2.988803 0.000000 4.070523 6.623027 2.356447 3.547079 3.920786 2.498711 1.525235 4.409441 0.000000 4.926289 5.396300 4.869758 5.554691 3.028219 2.530912 1.528889 2.560765 2.524594 0.000000 3.514855 7.403029 1.482914 3.557827 4.433621 2.985836 2.528525 5.335548 1.530980 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2.736183 2.724432 4.320576 4.500805 2.899842 3.409224 2.853643 2.927381 5.424334 5.606604 2.683802 4.008726 3.065145 0.000000 5.086547 4.031341 7.579110 8.810944 2.189319 3.510774 3.893922 1.100303 5.378465 3.450527 6.228731 2.112612 2.934123 2.124466 4.804008 6.110101 2.579859 6.384854 2.725417 2.661704 6.436501 7.607420 3.865277 3.983406 0.000000 4.295111 6.157632 2.654043 3.689353 4.137496 2.661455 2.132665 4.544664 1.104016 2.771322 2.157523 4.156630 5.035242 4.827310 3.076479 2.599834 5.058640 2.100566 6.176758 5.964992 3.539551 2.585469 2.411073 3.041156 5.604120 0.000000 5.782352 6.408060 4.944091 5.198131 4.030206 3.489202 2.166413 3.490422 2.773499 1.096399 4.172383 2.141588 5.450732 4.188255 4.721176 5.011363 4.575410 2.828404 6.129503 5.668452 4.635698 4.325141 3.721076 2.466398 4.235632 3.160258 0.000000 5.226674 4.918946 5.026825 5.593450 3.414526 2.797259 2.171511 2.867588 2.760189 1.096729 4.206271 2.158294 4.501015 2.985861 4.172315 4.567667 4.506898 3.414699 5.106073 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-1764.3535 -983.5082 472.1909 -498.1030 30.2987 -2.1815 -44.5010 35.8688 -1266.3918 -1418.0921 -454.7077 -7.5156 -18.9813 43.1354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:17,21,12,10,19,13,14,18,16,8,20,7,9,15,22,6,5,11,4,3,2,1/CRV:14.3,15.3,20.2,22.1/rA:50O1ON2NCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s3s9;s8s10;s5;s8;s1s6;s11s15;s5;s9;s13;s2s14s19;s11;s3s4s18;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.043721 0.000000 4.861711 8.821610 0.000000 7.108934 10.233440 2.379564 0.000000 2.923089 4.225606 5.915850 7.595262 0.000000 2.478145 4.932725 4.393949 6.115372 1.571580 0.000000 3.671337 6.017137 3.816039 5.096149 2.645620 1.577614 0.000000 4.479207 3.820437 6.712439 8.010718 1.581651 2.577289 3.027124 0.000000 4.103370 6.924434 2.411361 3.649529 3.952497 2.514349 1.533742 4.439042 0.000000 4.954676 5.638985 4.964052 5.728360 3.058937 2.544297 1.544090 2.581040 2.561183 0.000000 3.526340 7.699804 1.507559 3.604292 4.478053 3.010945 2.584283 5.390193 1.563436 3.964060 0.000000 5.204299 5.085888 6.306885 7.222757 2.620843 2.969741 2.541589 1.549067 3.918570 1.540892 5.125348 0.000000 2.950959 3.362089 6.768768 8.625619 1.576820 2.562183 3.996736 2.560786 5.063856 4.409716 5.383330 3.957817 0.000000 5.156060 2.503389 7.275118 8.492384 2.574626 3.273406 3.920091 1.551488 5.056244 3.278341 6.088386 2.592290 2.785436 0.000000 1.261218 5.837297 3.882737 6.018769 2.634001 1.555090 2.603995 4.000498 2.884910 3.936420 2.505240 4.471101 3.082923 4.635206 0.000000 2.426570 6.903716 2.571010 4.844556 4.039875 2.640279 3.070690 5.216858 2.505626 4.464058 1.544987 5.399434 4.516598 5.723292 1.538074 0.000000 3.080969 5.502820 6.359786 8.093573 1.553694 2.587600 3.244987 2.547580 4.595064 3.847335 4.859587 3.225710 2.554849 3.881330 3.167100 4.588836 0.000000 5.550057 8.216046 2.431951 2.541941 5.328196 4.000790 2.706457 5.578999 1.547781 3.240931 2.416303 4.700632 6.548611 6.210531 4.372897 3.761129 5.829527 0.000000 4.463195 2.514800 8.185739 9.903071 2.597097 3.862560 5.109549 2.752571 6.302267 5.124515 6.815332 4.301407 1.543087 2.556034 4.607847 6.018936 3.398214 7.712632 0.000000 5.425205 1.481944 8.368322 9.801577 3.128501 4.157946 5.151618 2.543157 6.297965 4.745712 7.113482 3.919083 2.559224 1.552221 5.234462 6.476134 4.255877 7.579602 1.551998 0.000000 3.662119 8.535485 2.469006 4.299010 4.768787 3.618012 3.091778 5.775671 2.618369 4.535862 1.552545 5.447009 5.806711 6.782212 3.015786 2.527417 4.637950 3.138044 7.237422 7.742360 0.000000 5.767186 9.070764 1.322958 1.380482 6.251426 4.768177 3.804671 6.761651 2.338644 4.623729 2.262831 6.079863 7.284077 7.313278 4.663447 3.576457 6.739293 1.542403 8.589020 8.574745 3.097819 0.000000 3.082378 4.338393 4.534465 6.121317 2.175441 1.118340 2.140716 2.794608 2.694472 2.684540 3.373270 3.264193 2.707953 2.925668 2.113546 2.849124 3.523233 4.151886 3.858296 3.852215 4.344528 4.853787 0.000000 3.781556 6.741052 4.099722 5.377398 2.902240 2.207517 1.109299 3.373268 2.173053 2.166507 2.820711 2.774943 4.378622 4.571728 2.942041 3.488421 2.927632 3.020129 5.482842 5.711701 2.723427 4.104010 3.071565 0.000000 5.041684 4.064230 7.670734 8.989383 2.171281 3.494387 3.941492 1.111113 5.422741 3.489325 6.296696 2.141156 2.898201 2.147712 4.781377 6.110610 2.577006 6.516551 2.651754 2.609182 6.493801 7.732793 3.833644 4.056204 0.000000 4.328737 6.437947 2.684506 3.811244 4.144517 2.662121 2.143934 4.545088 1.113773 2.809668 2.146595 4.196068 5.012636 4.812957 3.070306 2.583471 5.097409 2.128989 6.193366 6.033135 3.521580 2.647296 2.362889 3.070057 5.617878 0.000000 5.818101 6.648396 5.056585 5.392085 4.075654 3.513956 2.182530 3.531931 2.820217 1.107911 4.271706 2.182322 5.489198 4.250939 4.766620 5.086107 4.640964 2.933286 6.176799 5.749256 4.720098 4.452909 3.700301 2.498586 4.302636 3.216553 0.000000 5.261301 5.164411 5.077242 5.741539 3.440647 2.803512 2.178499 2.879552 2.768851 1.110690 4.237976 2.191014 4.507214 3.015532 4.175917 4.569283 4.549754 3.463639 5.144987 4.528155 5.123998 4.718643 2.472829 3.084772 3.896428 2.560416 1.779536 0.000000 6.255275 5.168907 7.145164 7.817273 3.562787 3.971701 3.505720 2.178049 4.738455 2.187157 6.068827 1.108030 4.717318 2.736257 5.507018 6.382414 4.203233 5.335101 4.766246 4.068619 6.458714 6.780119 4.072823 3.788354 2.519887 4.899518 2.522433 2.520642 0.000000 5.347182 5.951352 6.511008 7.431503 2.939946 3.399522 2.806462 2.183674 4.234696 2.164483 5.285932 1.108934 4.400388 3.520283 4.733811 5.696283 2.973071 4.894572 4.785016 4.659357 5.287285 6.286646 3.979731 2.580971 2.376449 4.759278 2.474857 3.091964 1.773776 0.000000 2.961485 3.100958 6.410444 8.266431 2.212086 2.551685 4.067291 3.098817 4.859597 4.515652 5.153660 4.375031 1.111866 2.904889 2.914833 4.124778 3.447761 6.373031 2.172768 2.766761 5.842472 6.969679 2.282023 4.673299 3.687904 4.585130 5.616950 4.374069 5.094239 4.996517 0.000000 2.486325 4.242877 6.937603 8.972251 2.200796 3.051979 4.516584 3.463015 5.503522 5.188492 5.527305 4.777341 1.102473 3.875562 3.067247 4.532222 2.582651 7.011100 2.196757 3.520291 5.759119 7.607679 3.402760 4.724579 3.651719 5.556504 6.227790 5.398331 5.622670 5.037786 1.759798 0.000000 4.848314 2.576309 6.584000 7.802809 2.747064 2.918150 3.635841 2.201674 4.497757 3.151782 5.510331 3.008142 2.868643 1.109675 4.180738 5.068808 4.250685 5.690431 3.044752 2.181508 6.416198 6.656801 2.229287 4.492706 3.072562 4.053979 4.163432 2.607608 3.276065 4.024373 2.575501 3.947796 0.000000 6.197232 2.930883 7.858710 8.812368 3.538477 4.139114 4.471466 2.205706 5.560929 3.470342 6.767008 2.719975 3.881031 1.105811 5.586034 6.567416 4.726470 6.517777 3.471948 2.190747 7.487710 7.726743 3.748639 5.120634 2.611863 5.290948 4.253703 3.103676 2.403164 3.690387 3.984972 4.963173 1.772102 0.000000 3.098996 6.596304 2.767446 4.819979 4.408485 2.968367 3.471086 5.428603 2.735625 4.628339 2.174336 5.657525 4.699740 5.639096 2.181607 1.108263 5.253603 3.940165 6.116755 6.390491 3.485656 3.670952 2.736508 4.150894 6.408820 2.338103 5.285009 4.462650 6.537152 6.142228 4.066631 4.861253 4.814984 6.433109 0.000000 2.519054 7.654383 2.930528 5.303544 4.790087 3.555140 4.062402 6.108934 3.496781 5.513365 2.213835 6.375670 5.096154 6.651060 2.158280 1.103288 5.132859 4.593942 6.630788 7.260235 2.747899 4.145203 3.835688 4.304620 6.924537 3.633037 6.110965 5.666264 7.393641 6.585408 4.725421 4.887194 6.023848 7.551647 1.793169 0.000000 3.757425 6.242468 6.197711 7.717343 2.221965 2.906930 2.985831 2.779146 4.373383 3.497138 4.751287 2.895176 3.537958 4.289333 3.615730 4.836677 1.105696 5.385351 4.307538 4.933010 4.347622 6.413853 3.913382 2.368477 2.806750 5.054044 4.073384 4.400827 3.871084 2.315181 4.348874 3.670302 4.687509 4.959339 5.572762 5.434679 0.000000 2.379574 6.098108 6.113125 8.048916 2.202893 2.817611 3.608002 3.522695 4.717309 4.548476 4.616594 4.189060 2.836454 4.727126 2.806309 4.194824 1.101902 5.993925 3.925144 4.989687 4.235761 6.682241 3.810646 3.224770 3.636991 5.258986 5.321661 5.223347 5.219816 3.931516 3.610746 2.456594 4.932169 5.657144 4.983641 4.523326 1.792504 0.000000 3.879251 5.428571 7.464202 9.180078 2.192234 3.543542 4.250760 2.801962 5.655774 4.616783 5.962978 3.679538 2.745114 4.039257 4.145571 5.621397 1.107003 6.872007 3.108383 4.095899 5.712716 7.831175 4.346885 3.942233 2.383968 6.106646 5.403082 5.280447 4.481955 3.378142 3.810271 2.706951 4.628865 4.829897 6.240707 6.121016 1.780861 1.785761 0.000000 6.338097 8.189097 3.285082 2.792684 5.751349 4.502475 3.196889 5.729649 2.236529 3.225322 3.386415 4.728898 6.954922 6.175471 5.111335 4.569693 6.415053 1.104483 7.979442 7.629506 4.228866 2.219453 4.449765 3.676439 6.690161 2.408035 2.745963 3.213673 5.153700 5.059502 6.727386 7.553962 5.631314 6.309099 4.544314 5.478656 5.967453 6.723062 7.399065 0.000000 5.874582 8.790548 3.035590 3.002520 5.556686 4.404626 2.950431 5.771119 2.226818 3.452347 2.891668 4.737892 6.919745 6.620972 4.801271 4.351601 5.786181 1.108133 8.055713 7.996624 3.048918 2.193683 4.781680 2.861573 6.586362 3.078487 2.929399 3.961359 5.374716 4.684965 6.910118 7.325397 6.263450 6.901170 4.748924 5.094824 5.159330 5.959561 6.799668 1.789318 0.000000 4.857363 3.388169 8.685756 10.382865 2.820080 4.313137 5.399603 2.841776 6.736410 5.372211 7.250864 4.307625 2.182140 3.057026 5.092896 6.582447 3.138920 8.085654 1.107666 2.190664 7.464649 9.051128 4.539384 5.571665 2.317854 6.787102 6.345882 5.582665 4.743130 4.566653 3.092590 2.571208 3.790251 3.831327 6.829885 7.167587 3.977570 3.758962 2.516823 8.387979 8.286680 0.000000 4.892170 2.548675 8.880707 10.692110 3.559430 4.696099 6.058869 3.847521 7.150794 6.152829 7.542049 5.395397 2.198055 3.458513 5.207678 6.576018 4.281383 8.608780 1.106099 2.170145 7.998307 9.380470 4.601238 6.459270 3.728379 6.963970 7.224114 6.093303 5.832423 5.888596 2.547510 2.506224 3.803356 4.316286 6.604875 7.077585 5.268216 4.625787 3.926547 8.891666 9.008116 1.771267 0.000000 6.376630 2.028130 9.322120 10.663676 3.910714 5.077792 5.925987 3.050262 7.160368 5.340891 8.051879 4.286578 3.470025 2.194081 6.222113 7.499972 4.814552 8.361521 2.190549 1.103873 8.600553 9.453842 4.851101 6.396036 2.762832 6.949302 6.251193 5.180601 4.212388 4.935084 3.829373 4.338298 3.047245 2.380703 7.453628 8.292861 5.400601 5.641792 4.450485 8.354727 8.701960 2.374570 2.667972 0.000000 3.970887 9.307888 2.643287 4.552722 5.610734 4.472593 4.143641 6.744916 3.541251 5.614059 2.171201 6.516801 6.481423 7.714321 3.554932 2.832162 5.411350 3.962209 7.966310 8.579980 1.103995 3.525196 5.149802 3.803836 7.441863 4.308460 5.808481 6.145545 7.543175 6.349406 6.465817 6.288945 7.303183 8.474010 3.784395 2.616007 5.211319 4.830440 6.450963 5.060175 3.905529 8.214023 8.638003 9.474736 0.000000 3.031695 8.051409 3.457614 5.326128 4.062984 3.198036 2.920114 5.174786 3.007448 4.382791 2.228509 5.002733 5.105007 6.310618 2.623535 2.726964 3.687783 3.812099 6.502435 7.148872 1.105243 4.066317 4.122901 2.343046 5.767105 3.914931 4.707980 5.088664 6.071273 4.738180 5.312538 4.965945 6.087324 7.079199 3.786296 2.947130 3.428541 3.208445 4.725920 4.840285 3.649474 6.624103 7.264811 7.961527 1.784470 0.000000 4.654509 9.146413 2.758956 3.982603 5.317579 4.234516 3.317359 6.102475 2.829178 4.548454 2.210210 5.500974 6.533128 7.187249 3.945366 3.498734 5.104001 2.825813 7.879434 8.275285 1.104989 2.942905 4.963940 2.778550 6.786505 3.860543 4.472185 5.234718 6.432433 5.223239 6.637110 6.573260 6.885934 7.771166 4.349489 3.810506 4.584370 4.849625 6.152070 3.896884 2.383959 8.028935 8.723071 9.061303 1.782578 1.794139 0.000000 5.469447 0.992041 8.164976 9.651466 4.052250 4.503484 5.689709 3.947057 6.436547 5.501340 7.101121 5.192984 3.092078 2.711580 5.240456 6.199114 5.427270 7.776180 2.685751 2.023687 8.026098 8.496336 3.797336 6.485182 4.395807 5.871043 6.546381 4.966140 5.426313 6.086433 2.525941 3.927058 2.399256 3.329138 5.809013 6.912129 6.211282 5.889345 5.514344 7.796212 8.430257 3.726835 2.674219 2.861715 8.735491 7.609592 8.705895 0.000000 7.837130 10.521021 3.290145 1.015159 8.006839 6.588187 5.425374 8.237123 4.080793 5.805287 4.349401 7.302478 9.113561 8.686803 6.695499 5.638081 8.533089 2.737094 10.303737 10.075413 5.013175 2.095815 6.556443 5.712637 9.203447 4.219775 5.307467 5.788332 7.773186 7.516616 8.780201 9.548146 8.032892 8.883670 5.578758 6.195676 8.079054 8.599882 9.591909 2.633760 3.087059 10.759249 11.140396 10.876355 5.382437 5.983807 4.554208 9.999328 0.000000 7.469443 10.879582 2.609339 1.018253 8.274775 6.755065 5.876459 8.809547 4.387485 6.626686 4.042333 8.114238 9.209649 9.265595 6.456529 5.134340 8.756173 3.463892 10.545455 10.512215 4.694188 2.074685 6.746025 6.147131 9.797703 4.485956 6.359151 6.613262 8.751057 8.324356 8.794916 9.480367 8.525934 9.642410 5.073459 5.409873 8.437952 8.608567 9.856659 3.781019 3.911844 11.062153 11.276694 11.418369 4.716598 5.774717 4.477659 10.236242 1.757486 0.000000 0.5634314 0.1703563 0.1555701 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= 267 267 268 268 269 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 16011 LenP2D= 51165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.79D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 267 267 268 269 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.835603137278 -961.027411681814 -0.191808544535 -961.246535974060 -0.219124292247 -960.201982078816 1.044553895244 -961.245307728863 -1.043325650047 -961.367860273911 -0.122552545047 -961.368650754075 -0.000790480164 -961.369023010664 -0.000372256589 -961.369047559130 -0.000024548466 -961.369287888142 -0.000240329012 -961.369288895441 -0.000001007299 -961.369288477564 0.000000417877 -961.369289226077 -0.000000748513 -961.369289246342 -0.000000020265 -961.369289246894 -0.000000000552 -961.369289246957 -0.000000000063 -961.369289246945 0.000000000012 -961.369289246968 -0.000000000023 -961.369289247 18 9.576943249179e+02 -6.270215930560e+03 2.335663708244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35162344e+00 -1.89449180e+00 -6.34466108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021603346 0.035641696 -0.011496940 0.023896090 -0.009339371 0.028917105 -0.015161146 0.006566763 0.008698762 -0.014496026 -0.005012317 0.004642122 -0.000633405 0.006993302 -0.005293425 0.001012666 0.001859082 -0.014163682 -0.002219440 -0.006989673 0.009561117 -0.002967541 -0.004136808 0.006769666 0.018824031 -0.000648741 -0.016341189 0.000920975 0.000487407 -0.002819844 -0.003596432 0.012970335 0.009501103 0.001312646 0.000419561 -0.004440904 0.002239251 0.000368292 -0.002902678 0.000110774 -0.003952073 -0.009927043 -0.009350914 -0.025313211 0.011950575 0.002097534 0.005309768 -0.006145066 -0.001874335 0.002121519 0.000889476 -0.004232715 -0.010394332 0.005927834 -0.004552468 0.000360145 -0.012541831 -0.000878229 0.004253252 -0.011553422 0.004514935 -0.001087122 -0.001834404 -0.008091688 -0.007022436 -0.000753335 -0.000057546 -0.004868635 0.008590848 -0.000611491 0.002855309 -0.007563690 0.004712742 0.004884601 -0.004173110 -0.000385231 0.003562463 0.005355216 -0.005946969 -0.004321007 -0.001919973 -0.000108328 -0.001285500 0.008751097 0.005499184 -0.005585684 0.000415044 -0.002378887 0.001155790 -0.007388266 -0.005166362 0.001641625 0.007694160 -0.004765389 0.003531780 -0.000272513 -0.003794818 0.003034279 0.006481876 -0.000368723 -0.006273935 -0.001002756 -0.002307800 -0.005345705 0.006841392 0.000867467 0.005851099 0.000026744 -0.003991479 -0.005204794 -0.004796226 -0.002636209 0.005747147 0.002894262 0.006626039 -0.001024903 -0.001777161 -0.000187050 -0.008415876 -0.001160009 0.000495510 -0.002613098 -0.008659515 0.003672090 0.000560426 -0.007023484 0.005988720 0.000158755 0.003534230 0.005526636 -0.003559300 0.002998930 -0.002102537 0.003480963 0.003648377 0.007025122 0.002347783 -0.003934676 -0.003252481 -0.005540856 -0.002274866 -0.012173847 0.007929275 0.007721381 0.002799157 -0.001087159 -0.000740669 -0.001455428 0.004930120 0.001089363 0.035641696 0.007707252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.386095433475 -961.386105819578 -0.000010386103 -961.386105068972 0.000000750606 -961.386106047581 -0.000000978609 -961.386106085999 -0.000000038418 -961.386106092429 -0.000000006430 -961.386106092784 -0.000000000356 -961.386106092808 -0.000000000023 -961.386106092765 0.000000000043 -961.386106093 9 9.564747214355e+02 -6.220931176397e+03 2.311791378949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -18.752760 -18.747303 -14.017845 -13.965663 -9.986790 -9.970987 -9.941035 -9.935909 -9.914593 -9.914357 -9.913392 -9.912716 -9.908386 -9.899998 -9.897611 -9.895151 -9.893914 -9.890112 -9.886045 -9.883607 -9.881560 -9.873452 -0.948890 -0.913736 -0.877576 -0.815716 -0.779351 -0.742442 -0.712307 -0.694825 -0.693974 -0.663687 -0.651560 -0.633187 -0.610818 -0.598042 -0.573768 -0.556055 -0.537419 -0.520035 -0.508233 -0.505203 -0.481492 -0.472346 -0.460272 -0.439633 -0.435598 -0.425413 -0.419083 -0.414302 -0.407620 -0.402997 -0.388904 -0.384449 -0.382056 -0.367251 -0.361552 -0.357037 -0.355599 -0.347221 -0.340365 -0.336890 -0.334536 -0.330496 -0.320320 -0.315359 -0.312829 -0.309248 -0.308705 -0.305372 -0.295083 -0.293683 -0.290610 -0.279953 -0.274958 -0.270811 -0.254221 -0.252100 -0.246843 -0.206611 -0.200925 -0.195716 -0.186813 -0.066431 -0.008492 0.043324 0.046140 0.064950 0.068331 0.078287 0.084790 0.091897 0.095836 0.097902 0.103018 0.108309 0.113947 0.120830 0.125167 0.127401 0.130579 0.130829 0.133125 0.137472 0.142892 0.148742 0.148867 0.155350 0.158006 0.164801 0.165915 0.169655 0.172411 0.178282 0.181604 0.186799 0.189432 0.194572 0.197741 0.206689 0.210283 0.210503 0.215817 0.220087 0.221407 0.226645 0.233908 0.235413 0.239631 0.241994 0.257226 0.259747 0.270399 0.271864 0.280680 0.288399 0.289705 0.299997 0.308409 0.312601 0.323859 0.326353 0.335821 0.338598 0.343199 0.346095 0.357107 0.360872 0.362331 0.367906 0.371523 0.386178 0.387783 0.395299 0.399433 0.409510 0.416940 0.423691 0.426192 0.431703 0.446388 0.451593 0.461703 0.466078 0.468118 0.472328 0.484085 0.487574 0.496148 0.504980 0.516550 0.522048 0.527172 0.530154 0.537269 0.546365 0.549912 0.555793 0.563048 0.573884 0.578340 0.598673 0.609141 0.624814 0.627410 0.651908 0.652921 0.664251 0.680093 0.701273 0.713132 0.721944 0.747803 0.761946 0.787408 0.794920 0.815451 0.836355 0.858948 0.870008 0.874344 0.885978 0.887579 0.901550 0.904603 0.909662 0.921266 0.923507 0.943798 0.952924 0.967396 0.978919 0.991283 1.010967 1.019270 1.022571 1.040299 1.050207 1.058907 1.082536 1.084614 1.099561 1.100948 1.112060 1.123985 1.128948 1.135038 1.143690 1.155345 1.173499 1.183338 1.186255 1.196113 1.210317 1.220671 1.223326 1.245172 1.254396 1.290265 1.304398 1.325580 1.334522 1.364926 1.377940 1.404338 1.435223 1.447102 1.476748 1.552291 1.580969 1.626469 1.635084 1.748000 1.755312 22.409410 22.493750 22.521475 22.556399 22.585618 22.607146 22.627426 22.639620 22.652581 22.666587 22.668061 22.687714 22.694648 22.703689 22.722739 22.744937 22.747364 22.769273 31.470781 31.600470 41.526155 41.568321 29.116237 29.118416 22.046431 22.047037 15.955952 15.956832 15.960702 15.958952 15.955963 15.955921 15.959834 15.956982 15.955771 15.957862 15.956817 15.954086 15.956941 15.956180 15.956488 15.956791 15.955476 15.955488 2.631299 2.512186 1.787214 1.769052 1.355552 1.473666 1.452117 1.475518 1.492438 1.524149 1.459935 1.468452 1.408502 1.515041 1.367708 1.481220 1.358146 1.562114 1.340537 1.424470 1.424647 1.244585 1.301505 1.220573 1.087240 1.166650 1.195105 1.233913 1.173144 1.348852 1.213740 1.236366 1.169097 1.186816 1.419948 1.443053 1.294017 1.265540 1.235333 1.283214 1.371233 1.338998 1.261591 1.270010 1.331373 1.252269 1.356285 1.334443 1.301289 1.496505 1.254879 1.391849 1.577004 1.499927 1.459263 1.470951 1.643936 2.233876 1.800679 2.038530 1.998656 2.026385 1.827475 1.341950 1.283656 1.270009 1.098844 1.127759 1.143235 1.174450 1.243211 1.315595 1.190009 1.245767 1.156405 1.330623 1.253190 1.253024 1.226593 1.179980 1.342212 1.330125 1.468423 1.345054 1.272485 1.279381 1.160278 1.495705 1.327059 1.216788 1.464747 1.410422 1.242326 1.308292 1.394852 1.380042 1.447667 1.511934 1.580385 1.367298 1.582190 1.230505 1.592215 1.502814 1.449943 1.457210 1.275025 1.590633 1.559286 1.522812 1.486935 1.476826 1.660443 1.769146 1.642804 1.682732 1.586618 1.396044 1.888983 1.698272 1.661375 2.073437 1.701294 1.699640 2.013058 1.853333 1.778908 1.909314 1.983995 2.187784 2.067833 1.942782 2.240160 2.455784 2.213646 2.536152 1.988556 2.242190 2.241972 2.520474 2.167268 1.893842 2.442878 2.496340 1.866159 2.280854 2.362808 2.100090 2.723075 2.176212 2.187305 2.199624 2.180199 2.335617 2.019761 1.977650 1.967878 1.925966 2.149727 1.944015 2.112240 2.116659 2.380014 2.153732 2.185807 2.064473 2.205469 1.974161 1.997418 2.247490 2.279577 2.017227 2.686048 2.172372 2.337833 2.566013 2.375643 2.612614 2.761796 2.942395 2.425864 2.872011 2.887429 2.854194 2.952571 3.136260 2.889326 2.746608 2.739022 2.781555 2.957186 2.811336 2.961652 2.965220 2.865148 3.019684 2.972322 2.819355 3.038350 2.820154 2.758315 2.930727 2.889113 2.735726 2.710428 2.666935 2.802621 2.701332 2.851673 2.742871 2.865776 2.826855 2.795299 2.805431 2.775391 2.738996 2.951604 3.042809 3.001927 2.960222 2.949090 2.897879 2.863170 3.014542 3.339587 3.244229 4.029301 3.357705 3.261585 3.372557 5.061583 4.766221 57.421181 57.415983 57.412658 57.413706 57.414660 57.403560 57.406768 57.402828 57.392365 57.391290 57.386449 57.393379 57.387297 57.388994 57.395409 57.390851 57.392800 57.399448 80.071993 80.067246 105.848581 105.842517 9.564747214355D+02 PT5830.600S 2017-08-25T16:25:18.000+02:00 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.172754 -0.424940 -0.054039 -0.616850 0.409190 -0.341242 -0.087931 -0.041872 -0.205361 -0.513613 0.274590 -0.531061 -0.501497 -0.608498 0.125403 -0.649254 -0.852149 -0.708722 -0.502358 -0.067578 -0.792666 0.080894 0.234526 0.265773 0.198676 0.267947 0.220718 0.222461 0.210548 0.214161 0.186520 0.251096 0.226475 0.213151 0.255209 0.261312 0.213253 0.266177 0.216544 0.247173 0.261534 0.204405 0.238229 0.241591 0.249480 0.231168 0.227224 0.322201 0.316226 0.318529 0.00000 -9.97099 -9.94104 -9.93591 -9.91459 -9.91436 -9.91339 -9.91272 -9.90839 -9.90000 -9.89761 -9.89515 -9.89391 -9.89011 -9.88605 -9.88361 -9.88156 -9.87345 -0.94889 -0.91374 -0.87758 -0.81572 -0.77935 -0.74244 -0.71231 -0.69482 -0.69397 -0.66369 -0.65156 -0.63319 -0.61082 -0.59804 -0.57377 -0.55606 -0.53742 -0.52003 -0.50823 -0.50520 -0.48149 -0.47235 -0.46027 -0.43963 -0.43560 -0.42541 -0.41908 -0.41430 -0.40762 -0.40300 -0.38890 -0.38445 -0.38206 -0.36725 -0.36155 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2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 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AuxInfo=1/0/N:17,21,12,10,19,13,14,18,16,8,20,7,9,15,22,6,5,11,4,3,2,1/CRV:14.3,15.3,20.2,22.1/rA:50O1ON2NCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s3s9;s8s10;s5;s8;s1s6;s11s15;s5;s9;s13;s2s14s19;s11;s3s4s18;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000119544 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:17,21,12,10,19,13,14,18,16,8,20,7,9,15,22,6,5,11,4,3,2,1/CRV:14.3,15.3,20.2,22.1/rA:50O1ON2NCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s3s9;s8s10;s5;s8;s1s6;s11s15;s5;s9;s13;s2s14s19;s11;s3s4s18;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27409.inp" -scrdir="/scratch/" chk=000119544-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000119544 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000076 0.030109 0.006859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.789848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.2789506790 276 640 276 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:17,21,12,10,19,13,14,18,16,8,20,7,9,15,22,6,5,11,4,3,2,1/CRV:14.3,15.3,20.2,22.1/rA:50O1ON2NCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s3s9;s8s10;s5;s8;s1s6;s11s15;s5;s9;s13;s2s14s19;s11;s3s4s18;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.043721 0.000000 4.861710 8.821609 0.000000 7.108934 10.233439 2.379565 0.000000 2.923089 4.225606 5.915850 7.595262 0.000000 2.478146 4.932724 4.393949 6.115372 1.571579 0.000000 3.671337 6.017137 3.816040 5.096149 2.645620 1.577614 0.000000 4.479207 3.820436 6.712439 8.010718 1.581651 2.577289 3.027124 0.000000 4.103371 6.924434 2.411361 3.649529 3.952497 2.514350 1.533742 4.439042 0.000000 4.954677 5.638985 4.964053 5.728360 3.058937 2.544297 1.544091 2.581040 2.561184 0.000000 3.526340 7.699804 1.507559 3.604292 4.478053 3.010946 2.584283 5.390193 1.563436 3.964060 0.000000 5.204299 5.085888 6.306885 7.222756 2.620842 2.969741 2.541588 1.549067 3.918570 1.540892 5.125348 0.000000 2.950960 3.362089 6.768768 8.625620 1.576820 2.562183 3.996736 2.560786 5.063857 4.409716 5.383330 3.957817 0.000000 5.156060 2.503388 7.275117 8.492383 2.574626 3.273405 3.920091 1.551488 5.056244 3.278341 6.088386 2.592290 2.785436 0.000000 1.261218 5.837298 3.882737 6.018769 2.634001 1.555091 2.603995 4.000498 2.884911 3.936421 2.505240 4.471101 3.082924 4.635206 0.000000 2.426570 6.903716 2.571009 4.844556 4.039875 2.640280 3.070691 5.216858 2.505627 4.464059 1.544987 5.399434 4.516599 5.723292 1.538074 0.000000 3.080969 5.502819 6.359786 8.093573 1.553694 2.587600 3.244987 2.547579 4.595064 3.847335 4.859588 3.225709 2.554848 3.881329 3.167100 4.588837 0.000000 5.550056 8.216046 2.431950 2.541940 5.328196 4.000790 2.706457 5.578999 1.547780 3.240931 2.416302 4.700633 6.548612 6.210531 4.372897 3.761129 5.829527 0.000000 4.463195 2.514800 8.185739 9.903071 2.597097 3.862560 5.109549 2.752571 6.302267 5.124515 6.815332 4.301407 1.543086 2.556034 4.607848 6.018936 3.398214 7.712632 0.000000 5.425205 1.481944 8.368322 9.801576 3.128501 4.157945 5.151618 2.543157 6.297965 4.745712 7.113482 3.919083 2.559225 1.552220 5.234462 6.476135 4.255877 7.579602 1.551998 0.000000 3.662119 8.535485 2.469006 4.299011 4.768787 3.618012 3.091779 5.775671 2.618369 4.535863 1.552546 5.447009 5.806711 6.782211 3.015786 2.527417 4.637950 3.138044 7.237422 7.742360 0.000000 5.767186 9.070764 1.322958 1.380482 6.251426 4.768177 3.804671 6.761650 2.338644 4.623729 2.262831 6.079863 7.284078 7.313278 4.663447 3.576458 6.739293 1.542402 8.589020 8.574745 3.097820 0.000000 3.082379 4.338392 4.534465 6.121317 2.175441 1.118340 2.140717 2.794608 2.694473 2.684541 3.373270 3.264192 2.707954 2.925667 2.113547 2.849125 3.523233 4.151886 3.858295 3.852214 4.344529 4.853787 0.000000 3.781557 6.741052 4.099722 5.377397 2.902241 2.207517 1.109299 3.373268 2.173053 2.166508 2.820711 2.774943 4.378623 4.571729 2.942041 3.488421 2.927632 3.020129 5.482843 5.711701 2.723427 4.104009 3.071566 0.000000 5.041685 4.064230 7.670734 8.989383 2.171281 3.494387 3.941491 1.111113 5.422741 3.489324 6.296696 2.141155 2.898201 2.147713 4.781378 6.110611 2.577005 6.516551 2.651754 2.609182 6.493801 7.732793 3.833644 4.056204 0.000000 4.328737 6.437947 2.684506 3.811244 4.144516 2.662121 2.143934 4.545088 1.113773 2.809668 2.146595 4.196068 5.012637 4.812957 3.070305 2.583471 5.097409 2.128989 6.193366 6.033134 3.521581 2.647296 2.362889 3.070057 5.617877 0.000000 5.818102 6.648395 5.056585 5.392084 4.075654 3.513956 2.182530 3.531931 2.820216 1.107911 4.271706 2.182323 5.489199 4.250939 4.766620 5.086107 4.640965 2.933287 6.176799 5.749256 4.720099 4.452908 3.700301 2.498587 4.302636 3.216553 0.000000 5.261301 5.164410 5.077242 5.741540 3.440647 2.803512 2.178500 2.879553 2.768851 1.110690 4.237977 2.191014 4.507214 3.015531 4.175917 4.569283 4.549754 3.463639 5.144986 4.528154 5.123999 4.718643 2.472829 3.084773 3.896428 2.560416 1.779536 0.000000 6.255276 5.168907 7.145165 7.817273 3.562787 3.971701 3.505720 2.178050 4.738455 2.187157 6.068826 1.108030 4.717319 2.736258 5.507019 6.382414 4.203232 5.335101 4.766246 4.068619 6.458714 6.780119 4.072823 3.788354 2.519887 4.899518 2.522433 2.520642 0.000000 5.347183 5.951352 6.511008 7.431503 2.939946 3.399522 2.806462 2.183675 4.234696 2.164483 5.285932 1.108935 4.400389 3.520284 4.733812 5.696283 2.973071 4.894571 4.785016 4.659357 5.287285 6.286645 3.979731 2.580972 2.376449 4.759278 2.474857 3.091964 1.773775 0.000000 2.961485 3.100958 6.410444 8.266430 2.212085 2.551684 4.067291 3.098816 4.859597 4.515652 5.153661 4.375030 1.111866 2.904889 2.914833 4.124778 3.447760 6.373031 2.172768 2.766760 5.842471 6.969679 2.282023 4.673300 3.687904 4.585130 5.616950 4.374069 5.094239 4.996517 0.000000 2.486325 4.242877 6.937603 8.972250 2.200796 3.051979 4.516584 3.463015 5.503522 5.188492 5.527305 4.777341 1.102473 3.875562 3.067247 4.532222 2.582651 7.011100 2.196757 3.520292 5.759119 7.607678 3.402760 4.724580 3.651720 5.556504 6.227791 5.398331 5.622670 5.037787 1.759797 0.000000 4.848314 2.576309 6.584000 7.802809 2.747064 2.918149 3.635841 2.201674 4.497758 3.151781 5.510331 3.008142 2.868643 1.109674 4.180739 5.068808 4.250685 5.690431 3.044752 2.181507 6.416199 6.656801 2.229286 4.492707 3.072562 4.053979 4.163432 2.607608 3.276065 4.024373 2.575501 3.947796 0.000000 6.197232 2.930883 7.858710 8.812368 3.538477 4.139114 4.471465 2.205706 5.560929 3.470341 6.767008 2.719975 3.881031 1.105811 5.586034 6.567416 4.726470 6.517778 3.471948 2.190747 7.487710 7.726743 3.748638 5.120635 2.611863 5.290948 4.253703 3.103675 2.403164 3.690387 3.984972 4.963173 1.772102 0.000000 3.098996 6.596305 2.767445 4.819979 4.408485 2.968367 3.471087 5.428603 2.735626 4.628340 2.174336 5.657525 4.699740 5.639096 2.181607 1.108263 5.253603 3.940165 6.116755 6.390492 3.485657 3.670952 2.736509 4.150895 6.408820 2.338103 5.285009 4.462651 6.537152 6.142228 4.066632 4.861253 4.814985 6.433110 0.000000 2.519054 7.654382 2.930527 5.303545 4.790086 3.555139 4.062402 6.108933 3.496781 5.513366 2.213835 6.375669 5.096154 6.651060 2.158279 1.103288 5.132859 4.593942 6.630788 7.260234 2.747899 4.145203 3.835688 4.304620 6.924537 3.633037 6.110965 5.666264 7.393640 6.585407 4.725421 4.887194 6.023847 7.551646 1.793169 0.000000 3.757425 6.242467 6.197712 7.717343 2.221965 2.906930 2.985831 2.779145 4.373384 3.497139 4.751288 2.895175 3.537958 4.289333 3.615731 4.836678 1.105696 5.385351 4.307538 4.933010 4.347623 6.413853 3.913383 2.368477 2.806750 5.054044 4.073385 4.400827 3.871084 2.315181 4.348874 3.670302 4.687509 4.959338 5.572763 5.434679 0.000000 2.379574 6.098109 6.113125 8.048916 2.202894 2.817611 3.608002 3.522695 4.717309 4.548477 4.616594 4.189060 2.836454 4.727126 2.806309 4.194824 1.101902 5.993925 3.925144 4.989688 4.235760 6.682241 3.810647 3.224770 3.636991 5.258986 5.321661 5.223348 5.219816 3.931516 3.610746 2.456594 4.932170 5.657144 4.983641 4.523326 1.792505 0.000000 3.879252 5.428571 7.464202 9.180078 2.192234 3.543542 4.250760 2.801962 5.655775 4.616783 5.962978 3.679537 2.745113 4.039257 4.145572 5.621398 1.107003 6.872007 3.108383 4.095899 5.712716 7.831175 4.346886 3.942234 2.383968 6.106646 5.403082 5.280447 4.481955 3.378142 3.810271 2.706952 4.628865 4.829896 6.240708 6.121016 1.780860 1.785762 0.000000 6.338097 8.189096 3.285082 2.792684 5.751349 4.502475 3.196889 5.729649 2.236529 3.225322 3.386415 4.728898 6.954923 6.175471 5.111335 4.569694 6.415053 1.104484 7.979442 7.629506 4.228867 2.219452 4.449765 3.676439 6.690161 2.408035 2.745963 3.213673 5.153700 5.059502 6.727386 7.553963 5.631314 6.309098 4.544315 5.478656 5.967454 6.723062 7.399065 0.000000 5.874583 8.790548 3.035591 3.002520 5.556687 4.404627 2.950431 5.771119 2.226818 3.452348 2.891668 4.737892 6.919746 6.620972 4.801271 4.351602 5.786181 1.108133 8.055713 7.996624 3.048919 2.193683 4.781680 2.861573 6.586362 3.078487 2.929399 3.961360 5.374716 4.684964 6.910118 7.325398 6.263450 6.901170 4.748925 5.094824 5.159330 5.959562 6.799669 1.789318 0.000000 4.857363 3.388169 8.685755 10.382864 2.820079 4.313137 5.399603 2.841776 6.736410 5.372210 7.250863 4.307625 2.182139 3.057026 5.092896 6.582447 3.138919 8.085653 1.107665 2.190665 7.464649 9.051127 4.539383 5.571665 2.317854 6.787101 6.345882 5.582664 4.743129 4.566653 3.092589 2.571208 3.790250 3.831327 6.829885 7.167586 3.977569 3.758962 2.516823 8.387979 8.286680 0.000000 4.892170 2.548676 8.880706 10.692109 3.559430 4.696099 6.058868 3.847521 7.150793 6.152829 7.542049 5.395396 2.198054 3.458512 5.207678 6.576018 4.281382 8.608780 1.106098 2.170145 7.998306 9.380469 4.601237 6.459270 3.728379 6.963969 7.224113 6.093302 5.832422 5.888596 2.547509 2.506224 3.803355 4.316286 6.604875 7.077584 5.268215 4.625787 3.926547 8.891666 9.008116 1.771266 0.000000 6.376631 2.028130 9.322120 10.663676 3.910714 5.077791 5.925987 3.050262 7.160368 5.340890 8.051879 4.286578 3.470025 2.194081 6.222114 7.499972 4.814552 8.361521 2.190549 1.103873 8.600553 9.453842 4.851101 6.396037 2.762832 6.949302 6.251193 5.180600 4.212388 4.935085 3.829373 4.338298 3.047245 2.380703 7.453629 8.292861 5.400601 5.641793 4.450484 8.354727 8.701961 2.374570 2.667972 0.000000 3.970886 9.307887 2.643287 4.552722 5.610733 4.472593 4.143640 6.744915 3.541251 5.614060 2.171201 6.516801 6.481423 7.714321 3.554932 2.832161 5.411350 3.962209 7.966310 8.579979 1.103995 3.525195 5.149802 3.803835 7.441863 4.308459 5.808480 6.145545 7.543174 6.349405 6.465817 6.288944 7.303183 8.474009 3.784395 2.616007 5.211320 4.830439 6.450963 5.060175 3.905529 8.214023 8.638002 9.474735 0.000000 3.031696 8.051409 3.457614 5.326128 4.062985 3.198037 2.920114 5.174787 3.007448 4.382791 2.228509 5.002733 5.105007 6.310618 2.623535 2.726964 3.687784 3.812099 6.502435 7.148873 1.105243 4.066317 4.122902 2.343046 5.767105 3.914930 4.707981 5.088665 6.071273 4.738180 5.312538 4.965945 6.087324 7.079199 3.786297 2.947130 3.428541 3.208445 4.725921 4.840285 3.649474 6.624102 7.264810 7.961527 1.784469 0.000000 4.654510 9.146414 2.758956 3.982603 5.317580 4.234517 3.317359 6.102475 2.829178 4.548455 2.210210 5.500974 6.533128 7.187250 3.945366 3.498734 5.104002 2.825813 7.879435 8.275286 1.104989 2.942905 4.963941 2.778550 6.786505 3.860543 4.472186 5.234719 6.432433 5.223239 6.637111 6.573261 6.885935 7.771167 4.349489 3.810506 4.584371 4.849626 6.152070 3.896884 2.383959 8.028935 8.723071 9.061304 1.782577 1.794139 0.000000 5.469447 0.992040 8.164976 9.651466 4.052250 4.503483 5.689709 3.947057 6.436548 5.501340 7.101121 5.192984 3.092078 2.711579 5.240456 6.199115 5.427270 7.776180 2.685751 2.023687 8.026098 8.496336 3.797336 6.485183 4.395808 5.871043 6.546381 4.966140 5.426314 6.086434 2.525942 3.927059 2.399256 3.329139 5.809014 6.912129 6.211282 5.889346 5.514344 7.796211 8.430258 3.726835 2.674219 2.861715 8.735491 7.609592 8.705895 0.000000 7.837130 10.521021 3.290145 1.015159 8.006839 6.588187 5.425374 8.237123 4.080793 5.805287 4.349401 7.302478 9.113561 8.686803 6.695499 5.638081 8.533089 2.737094 10.303736 10.075413 5.013175 2.095815 6.556443 5.712637 9.203447 4.219775 5.307467 5.788333 7.773186 7.516616 8.780201 9.548146 8.032892 8.883670 5.578758 6.195676 8.079055 8.599882 9.591909 2.633760 3.087059 10.759248 11.140395 10.876355 5.382437 5.983806 4.554208 9.999328 0.000000 7.469442 10.879582 2.609340 1.018253 8.274775 6.755065 5.876459 8.809547 4.387484 6.626686 4.042332 8.114238 9.209649 9.265595 6.456529 5.134340 8.756173 3.463891 10.545455 10.512214 4.694188 2.074685 6.746025 6.147130 9.797703 4.485956 6.359151 6.613262 8.751057 8.324355 8.794916 9.480367 8.525934 9.642409 5.073459 5.409873 8.437952 8.608567 9.856659 3.781019 3.911844 11.062152 11.276694 11.418369 4.716597 5.774717 4.477659 10.236241 1.757486 0.000000 C18H28N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:17,21,12,10,19,13,14,18,16,8,20,7,9,15,22,6,5,11,4,3,2,1/CRV:14.3,15.3,20.2,22.1/rA:50O1ON2NCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s7;s3s9;s8s10;s5;s8;s1s6;s11s15;s5;s9;s13;s2s14s19;s11;s3s4s18;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5634313 0.1703563 0.1555701 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= 17766 NPrTT= 88956 LenC2= 16011 LenP2D= 51165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.79D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.880829631178 -961.059889625092 -0.179059993913 -961.244529359218 -0.184639734126 -959.998759201155 1.245770158062 -961.236688715165 -1.237929514010 -961.384903223863 -0.148214508698 -961.385426734062 -0.000523510198 -961.385862824619 -0.000436090557 -961.385905541669 -0.000042717050 -961.386121166337 -0.000215624668 -961.386121129511 0.000000036826 -961.386121428421 -0.000000298910 -961.386122427765 -0.000000999344 -961.386122469518 -0.000000041753 -961.386122470180 -0.000000000662 -961.386122470927 -0.000000000747 -961.386122470937 -0.000000000010 -961.386122470967 -0.000000000030 -961.386122471 18 9.564745448361e+02 -6.220930872160e+03 2.311791254174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510985. IVT= 251506 IEndB= 251506 NGot= 2818572288 MDV= 2087688132 LenX= 2087688132 LenY= 2087611515 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273974. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 2.40D+02 4.59D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 6.18D+01 1.45D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.15D-01 2.47D-02. 150 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 4.97D-05 5.35D-04. 73 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.98D-09 6.46D-06. 3 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 4.57D-13 6.55D-08. 1 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 6.10D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 677 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.131 -13.303 196.944 -6.470 -1.440 164.544 341.816 -34.991 369.593 -12.579 -1.076 300.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5157.500S 2017-08-25T16:36:15.000+02:00 -18.75276 -18.74729 -14.01785 -13.96568 -9.98679 -9.97099 -9.94103 -9.93591 -9.91460 -9.91437 -9.91339 -9.91272 -9.90839 -9.90000 -9.89762 -9.89515 -9.89392 -9.89010 -9.88604 -9.88360 -9.88156 -9.87346 -0.94889 -0.91373 -0.87758 -0.81572 -0.77935 -0.74244 -0.71231 -0.69483 -0.69397 -0.66369 -0.65156 -0.63319 -0.61082 -0.59804 -0.57377 -0.55606 -0.53742 -0.52003 -0.50824 -0.50520 -0.48149 -0.47235 -0.46027 -0.43963 -0.43559 -0.42541 -0.41908 -0.41430 -0.40762 -0.40300 -0.38890 -0.38445 -0.38206 -0.36725 -0.36155 -0.35704 -0.35560 -0.34722 -0.34037 -0.33689 -0.33454 -0.33050 -0.32032 -0.31536 -0.31283 -0.30925 -0.30870 -0.30537 -0.29508 -0.29368 -0.29061 -0.27995 -0.27496 -0.27081 -0.25422 -0.25210 -0.24684 -0.20661 -0.20093 -0.19572 -0.18681 -0.06644 -0.00850 0.04333 0.04614 0.06495 0.06833 0.07828 0.08479 0.09190 0.09583 0.09790 0.10301 0.10830 0.11395 0.12082 0.12516 0.12740 0.13058 0.13082 0.13313 0.13747 0.14289 0.14874 0.14886 0.15534 0.15800 0.16480 0.16591 0.16965 0.17241 0.17827 0.18160 0.18680 0.18943 0.19457 0.19774 0.20669 0.21028 0.21050 0.21582 0.22008 0.22140 0.22664 0.23390 0.23540 0.23963 0.24200 0.25722 0.25974 0.27039 0.27186 0.28067 0.28840 0.28970 0.30000 0.30840 0.31259 0.32385 0.32635 0.33581 0.33860 0.34320 0.34608 0.35710 0.36087 0.36233 0.36790 0.37151 0.38617 0.38778 0.39529 0.39943 0.40951 0.41694 0.42368 0.42620 0.43170 0.44638 0.45158 0.46170 0.46608 0.46812 0.47233 0.48409 0.48757 0.49615 0.50498 0.51654 0.52204 0.52716 0.53014 0.53726 0.54637 0.54989 0.55576 0.56304 0.57388 0.57832 0.59866 0.60913 0.62481 0.62739 0.65190 0.65293 0.66424 0.68009 0.70126 0.71312 0.72194 0.74779 0.76194 0.78740 0.79492 0.81545 0.83636 0.85894 0.87000 0.87433 0.88598 0.88757 0.90154 0.90461 0.90966 0.92126 0.92351 0.94380 0.95292 0.96739 0.97891 0.99127 1.01096 1.01928 1.02257 1.04030 1.05019 1.05891 1.08254 1.08462 1.09956 1.10095 1.11203 1.12398 1.12895 1.13504 1.14369 1.15534 1.17350 1.18334 1.18625 1.19611 1.21031 1.22067 1.22333 1.24517 1.25438 1.29025 1.30438 1.32557 1.33452 1.36493 1.37794 1.40434 1.43523 1.44711 1.47676 1.55229 1.58097 1.62648 1.63509 1.74800 1.75532 22.40941 22.49375 22.52147 22.55639 22.58562 22.60714 22.62743 22.63962 22.65258 22.66659 22.66806 22.68771 22.69464 22.70369 22.72273 22.74493 22.74736 22.76927 31.47078 31.60046 41.52616 41.56832 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.197565 -0.438817 -0.080522 -0.624408 0.381054 -0.295787 -0.105310 -0.033182 -0.160888 -0.476978 0.235530 -0.522236 -0.462412 -0.557550 0.135946 -0.622466 -0.832348 -0.668725 -0.503869 -0.076606 -0.771334 0.107382 0.210793 0.256335 0.192231 0.236432 0.211827 0.209251 0.205630 0.206804 0.173128 0.254381 0.200464 0.213146 0.243089 0.257444 0.206939 0.267144 0.211993 0.239349 0.248974 0.208894 0.232533 0.231513 0.245737 0.232400 0.218917 0.318752 0.314973 0.322020 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.197565 -0.120065 -0.080522 0.012584 0.381054 -0.084994 0.151024 0.159049 0.075544 -0.055900 0.235530 -0.109802 -0.034903 -0.143940 0.135946 -0.121934 -0.146273 -0.180402 -0.062441 0.154907 -0.074280 0.107382 0.00000 1.43448400e+00 -1.80119243e+00 5.55343390e-01 2.41130722e+02 -1.33028855e+01 1.96944010e+02 -6.46957471e+00 -1.43960147e+00 1.64543848e+02 -11.4966 -3.8125 -0.0004 0.0003 0.0006 8.1835 37.0172 57.6905 75.1071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0129 57.6413 74.9818 107.6212 125.5024 139.2607 160.9465 176.7375 200.2219 210.0227 223.7853 229.9096 241.3914 258.9008 272.6311 283.1806 296.4553 314.7505 340.5822 346.9067 351.7654 361.2928 377.9997 392.4559 404.6602 410.3458 442.6386 451.0587 474.8845 483.8609 498.9074 502.5016 519.5664 557.2597 579.1725 587.7240 593.5377 621.3148 649.9008 693.6495 740.5158 762.3524 773.8240 792.6911 827.0947 834.0080 871.0103 890.3473 892.0099 909.5595 912.5924 919.0338 940.0114 952.1359 955.1359 975.2294 979.5038 982.8088 1016.9143 1019.2521 1027.1857 1043.9712 1054.9468 1075.3113 1076.6730 1093.1262 1099.5897 1106.4958 1113.4422 1117.9188 1133.4925 1144.5326 1155.8666 1165.4700 1171.1545 1181.2191 1192.2077 1208.2905 1223.3090 1225.9417 1236.9247 1245.4233 1248.4656 1258.6804 1274.0206 1281.9655 1283.9489 1294.5143 1306.6600 1315.8720 1320.4944 1324.1930 1333.7704 1341.1935 1343.5576 1350.5895 1365.7525 1370.3451 1374.9940 1384.1130 1386.6771 1390.3536 1447.6387 1454.5967 1458.1834 1464.8597 1466.1389 1468.7126 1469.4310 1474.5255 1476.7943 1479.3489 1493.4276 1586.3353 1609.2751 1634.5855 2887.7817 2933.0714 2946.0312 2948.6543 2953.8374 2969.4599 2972.1010 2978.1621 2979.1573 2982.1310 2986.9345 2987.6543 2988.3536 3015.5968 3025.9619 3030.1433 3046.4800 3053.7767 3055.5778 3058.2247 3069.4688 3074.0275 3079.9293 3086.7276 3098.6194 3539.6750 3549.1852 3702.9149 5.5163 4.3330 4.2574 4.6721 3.4834 3.2456 3.8682 2.7165 2.3792 2.7067 2.0851 1.5360 1.2049 2.5803 2.8375 1.3039 2.1458 3.1805 3.4963 2.2064 1.4035 2.5822 2.5242 2.8290 3.2974 2.5577 2.7274 2.6647 2.1101 2.6830 2.1989 2.9429 2.5494 2.3895 1.8574 2.8469 3.5207 3.1855 3.2897 3.9916 3.4707 2.6353 2.8599 2.4708 2.6335 3.2931 2.1871 2.0669 2.3950 2.0734 1.9406 2.4296 2.1720 2.1334 1.6807 1.8532 1.9614 2.1976 1.9218 2.1537 1.8597 2.3558 2.2619 1.7329 1.9318 1.5712 1.5529 1.9105 1.6146 1.5563 3.0894 2.3426 1.6625 2.0036 1.4267 1.5576 1.9359 1.9145 2.1909 1.6611 1.4681 1.6286 1.7085 1.7130 1.5670 1.5211 1.3742 1.4038 1.3544 1.5237 1.4479 1.4159 1.3747 1.4273 1.4683 1.3875 1.3718 1.6235 1.1915 2.6631 1.3143 1.2746 1.0837 1.1082 1.0837 1.0817 1.0792 1.0893 1.0562 1.0811 1.0533 1.0596 1.0561 1.7876 9.4843 2.3883 1.0783 1.0808 1.0717 1.0771 1.0630 1.0642 1.0631 1.0456 1.0576 1.0592 1.0587 1.0631 1.0634 1.0968 1.1014 1.0921 1.0983 1.1008 1.0933 1.0966 1.0917 1.0995 1.0986 1.0983 1.0979 1.0658 1.0453 1.1037 0.0045 0.0085 0.0141 0.0319 0.0323 0.0371 0.0590 0.0500 0.0562 0.0703 0.0615 0.0478 0.0414 0.1019 0.1243 0.0616 0.1111 0.1856 0.2390 0.1564 0.1023 0.1986 0.2125 0.2567 0.3181 0.2537 0.3149 0.3194 0.2804 0.3701 0.3225 0.4378 0.4055 0.4372 0.3671 0.5794 0.7308 0.7245 0.8186 1.1316 1.1213 0.9024 1.0090 0.9147 1.0614 1.3496 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