Gaussian 09 GINC-KIMIK2077 CBGUSER 000145348 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2514999999998 0 1 AuxInfo=1/0/N:11,12,13,14,22,23,24,25,20,21,16,17,18,19,15,6,7,8,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47NNNNCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s2s6;s3;s4;s8s9;s1;s2;s3;s4;s10;s6;s7;s8;s9;s15;s15;s16;s17s22;s18s20;s19s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31429.inp" -scrdir="/scratch/" chk=000145348.chk nprocshared=4 mem=3GB #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 000145348 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 3 4 4 4 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 5 6 11 5 7 12 5 8 13 5 9 14 7 16 17 10 18 10 19 15 26 27 28 29 30 31 32 33 34 35 36 37 20 21 22 38 23 39 24 40 25 41 24 42 25 43 23 44 45 46 47 1.4937 1.3871 1.4384 1.4935 1.3872 1.4384 1.4893 1.3929 1.4651 1.4905 1.394 1.4649 1.4073 1.3847 1.3847 1.412 1.4136 1.4122 1.4136 1.4291 1.0947 1.0948 1.0948 1.095 1.0947 1.0945 1.0957 1.0935 1.0957 1.0927 1.0959 1.0959 1.3964 1.3965 1.3964 1.0848 1.3966 1.0848 1.3919 1.0875 1.392 1.0875 1.3837 1.0879 1.3836 1.0879 1.4023 1.0866 1.0867 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 7 5 5 8 5 5 9 1 1 1 2 2 3 1 1 7 2 2 6 3 3 10 4 4 10 8 8 9 1 1 1 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 4 4 4 35 35 36 10 10 20 6 6 22 7 7 23 8 8 24 9 9 25 15 15 24 15 15 25 16 16 23 17 17 22 18 18 20 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 11 11 7 12 12 8 13 13 9 14 14 2 3 4 3 4 4 7 16 16 6 17 17 10 18 18 10 19 19 9 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 21 21 22 38 38 23 39 39 24 40 40 25 41 41 24 42 42 25 43 43 23 44 44 22 45 45 20 46 46 21 47 47 107.5187 125.5854 126.2514 107.5028 125.5726 126.1943 121.3191 119.2595 119.4126 121.197 119.5586 119.2324 104.5689 108.7771 109.4681 108.8296 109.5295 115.1364 110.1361 129.0074 120.8554 110.1631 129.0139 120.8222 120.6185 121.5778 117.8036 120.6538 121.5774 117.7687 121.0484 119.464 119.4876 111.2023 110.6184 110.8418 107.9227 107.4558 108.6787 110.8481 110.6221 111.228 108.6624 107.4207 107.9367 110.7358 112.8866 110.7325 106.3143 109.6469 106.3271 113.0434 110.7341 110.7241 106.2271 106.295 109.6124 120.5552 120.5517 118.8931 118.4928 121.5331 119.974 118.4915 121.5413 119.9672 122.3465 121.284 116.3695 122.3595 121.3097 116.3308 120.1365 121.0682 118.7953 120.1277 121.0711 118.8012 120.6581 119.7449 119.5969 120.6799 119.7289 119.5912 119.6942 120.0856 120.2202 119.7048 120.0813 120.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 11 11 11 5 5 11 11 5 5 5 6 6 6 7 7 7 12 12 12 5 5 12 12 5 5 5 7 7 7 8 8 8 13 13 13 5 5 13 13 5 5 5 8 8 8 9 9 9 14 14 14 5 5 14 14 5 5 5 9 9 9 1 1 16 16 1 1 7 7 2 2 6 6 3 3 18 18 3 3 10 10 4 4 19 19 4 4 10 10 8 8 9 9 10 10 21 21 10 10 20 20 6 6 38 38 7 7 39 39 8 8 40 40 9 9 41 41 15 15 42 42 15 15 43 43 16 16 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 9 9 9 9 14 14 14 14 14 14 7 7 7 7 16 16 16 16 17 17 17 17 10 10 10 10 18 18 18 18 10 10 10 10 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 23 23 23 23 2 3 4 2 3 4 7 16 7 16 26 27 28 26 27 28 1 3 4 1 3 4 6 17 6 17 29 30 31 29 30 31 1 2 4 1 2 4 10 18 10 18 32 33 34 32 33 34 1 2 3 1 2 3 10 19 10 19 35 36 37 35 36 37 2 17 2 17 22 38 22 38 23 39 23 39 9 15 9 15 24 40 24 40 8 15 8 15 25 41 25 41 20 21 20 21 24 42 24 42 25 43 25 43 23 44 23 44 22 45 22 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 17 45 17 45 3.1585 119.2997 -114.1136 174.4049 -69.4539 57.1329 -1.997 177.6295 -173.1689 6.4576 15.3297 -104.5789 134.7991 -175.0377 65.0536 -55.5684 -3.218 -119.3228 114.0118 -173.8989 69.9963 -56.6691 2.1568 -177.5073 172.7637 -6.9005 -135.8913 103.5006 -16.4451 55.1411 -65.467 174.5874 125.0066 -121.6249 1.7518 -56.0798 57.2887 -179.3345 -0.8207 179.2201 -179.7326 0.3081 120.0778 1.01 -118.0719 -60.9876 179.9446 60.8627 -124.7827 121.1087 -1.8959 56.4897 -57.6188 179.3766 1.1122 -178.981 179.8439 -0.2494 -1.4013 -120.4615 117.7387 179.846 60.7857 -61.014 -0.1027 179.5934 -179.7646 -0.0684 -179.6138 0.2888 -0.0223 179.8803 179.7547 -0.2295 0.1218 -179.8624 -0.0982 179.949 179.8626 -0.0902 -179.9425 0.0083 0.0971 -179.9521 -0.0506 179.9022 -179.9608 -0.0081 -179.9321 0.082 -0.0227 179.9914 0.0199 179.9827 -179.9336 0.0292 0.0497 179.9985 -179.9137 0.0351 -0.0199 179.9921 179.9435 -0.0445 0.0566 179.9907 -179.8476 0.0865 -0.0873 179.9747 179.8972 -0.0408 -0.0296 179.9607 -179.9827 0.0077 0.0326 -179.9889 -179.9808 -0.0023 -0.0451 179.9645 -179.9951 0.0145 -0.0106 -179.9891 179.9777 -0.0008 -0.0017 179.9363 -179.9359 0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16949 LenP2D= 53980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.50D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00240 0.00341 0.00813 0.00834 0.00888 0.00961 0.01013 0.01072 0.01178 0.01428 0.01807 0.01842 0.01870 0.01948 0.01978 0.02012 0.02017 0.02020 0.02041 0.02050 0.02067 0.02088 0.02113 0.02121 0.02203 0.02210 0.02211 0.02215 0.02218 0.02221 0.02225 0.02256 0.02258 0.05261 0.07261 0.07361 0.07384 0.07410 0.07444 0.07487 0.07648 0.07679 0.08675 0.10941 0.12152 0.15181 0.15820 0.15880 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16010 0.16016 0.16059 0.16210 0.16350 0.16577 0.16825 0.21205 0.22001 0.22063 0.22313 0.23008 0.23387 0.23835 0.24467 0.24739 0.24924 0.24981 0.25012 0.25071 0.25259 0.27403 0.28223 0.30635 0.31778 0.32321 0.34131 0.34144 0.34159 0.34197 0.34225 0.34257 0.34269 0.34288 0.34366 0.34396 0.34526 0.34647 0.34994 0.35055 0.35112 0.35153 0.35200 0.35244 0.35290 0.35305 0.35416 0.35514 0.36010 0.36255 0.36572 0.38887 0.39083 0.39516 0.39800 0.40107 0.41379 0.42398 0.42746 0.42841 0.44268 0.44409 0.45221 0.45325 0.45505 0.45908 0.46340 0.46508 0.47435 0.47503 0.47791 0.47879 0.52315 0.55691 RFO step: Lambda=-1.51585482D-08. 1 2 3 0.00222499 0.00000452 0.00000000 0.00000415 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.81390 2.64917 2.74961 2.81277 2.64945 2.74952 2.79660 2.65832 2.77983 2.79692 2.65816 2.77983 2.70630 2.65150 2.65141 2.71660 2.66982 2.71662 2.66980 2.72656 2.08302 2.09461 2.09432 2.09431 2.09459 2.08300 2.09289 2.07642 2.09277 2.07644 2.09295 2.09269 2.70948 2.70950 2.69372 2.06930 2.69377 2.06930 2.69151 2.06383 2.69149 2.06383 2.63903 2.06993 2.63905 2.06994 2.66813 2.07008 2.07007 2.07144 2.07144 1.95962 2.12596 2.19759 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2.64921 2.74960 2.81285 2.64944 2.74953 2.79664 2.65828 2.77981 2.79703 2.65809 2.77976 2.70632 2.65145 2.65137 2.71660 2.66981 2.71663 2.66978 2.72653 2.08303 2.09454 2.09437 2.09436 2.09453 2.08301 2.09288 2.07644 2.09276 2.07644 2.09293 2.09271 2.70948 2.70950 2.69376 2.06931 2.69380 2.06931 2.69151 2.06385 2.69149 2.06386 2.63905 2.06993 2.63907 2.06993 2.66811 2.07008 2.07007 2.07143 2.07143 1.95961 2.12585 2.19771 1.95980 2.12562 2.19776 2.19765 2.00766 2.07785 2.19763 2.00770 2.07781 1.74730 1.94653 1.94669 1.94555 1.94558 1.92635 1.87905 2.29045 2.11369 1.87901 2.29040 2.11378 2.07900 2.12150 2.08268 2.07899 2.12149 2.08271 2.08669 2.09824 2.09825 1.90355 1.94683 1.94586 1.88833 1.88815 1.88938 1.94591 1.94674 1.90314 1.88945 1.88840 1.88847 1.93832 1.91285 1.93794 1.89119 1.89122 1.89105 1.91315 1.93871 1.93750 1.89105 1.89097 1.89118 2.07674 2.07670 2.12974 2.05694 2.11816 2.10809 2.05692 2.11820 2.10807 2.09528 2.11062 2.07728 2.09524 2.11058 2.07736 2.09316 2.07926 2.11077 2.09315 2.07926 2.11077 2.11254 2.08051 2.09013 2.11251 2.08051 2.09016 2.12027 2.06918 2.09374 2.12031 2.06918 2.09370 0.00224 2.06240 -2.05802 3.14001 -1.08301 1.07975 -0.00157 3.13993 -3.13915 0.00235 0.00914 -2.07559 2.09305 -3.13682 1.06163 -1.05291 -0.00218 -2.06307 2.05890 -3.14036 1.08194 -1.07928 0.00141 -3.14010 3.13942 -0.00209 -2.09160 2.07697 -0.00761 1.05390 -1.06072 3.13788 2.16371 -2.18255 -0.01048 -0.96906 0.96787 3.13993 0.00492 -3.13661 3.13737 -0.00417 2.08334 -0.00566 -2.09424 -1.05008 -3.13908 1.05552 -2.16161 2.18455 0.01250 0.96931 -0.96773 -3.13977 -0.00884 3.13349 -3.13937 0.00296 0.00948 -2.07979 2.09787 3.14118 1.05191 -1.05362 0.00009 -3.14157 -3.14142 0.00010 3.14149 -0.00028 -0.00021 3.14121 3.14156 0.00010 0.00006 -3.14140 0.00028 -3.14128 -3.14137 0.00026 -3.14159 -0.00007 0.00006 3.14159 0.00155 -3.14008 -3.14077 0.00079 3.14011 -0.00142 -0.00075 3.14092 -0.00037 3.14125 3.14126 -0.00030 0.00016 -3.14144 -3.14146 0.00012 -0.00023 3.14144 3.14140 -0.00012 0.00016 3.14159 -3.14126 0.00017 -0.00011 -3.14154 3.14135 -0.00008 -0.00028 3.14144 3.14138 -0.00008 0.00022 -3.14146 -3.14144 0.00007 0.00016 -3.14156 -3.14142 0.00004 0.00028 -3.14123 -3.14139 0.00028 0.00000 3.14143 -3.14143 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.013102 0.002225 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.316706e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 3 4 4 4 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 5 6 11 5 7 12 5 8 13 5 9 14 7 16 17 10 18 10 19 15 26 27 28 29 30 31 32 33 34 35 36 37 20 21 22 38 23 39 24 40 25 41 24 42 25 43 23 44 45 46 47 1.489 1.4019 1.455 1.4885 1.402 1.455 1.4799 1.4067 1.471 1.4801 1.4066 1.471 1.4321 1.4031 1.4031 1.4376 1.4128 1.4376 1.4128 1.4428 1.1023 1.1084 1.1083 1.1083 1.1084 1.1023 1.1075 1.0988 1.1074 1.0988 1.1075 1.1074 1.4338 1.4338 1.4255 1.095 1.4255 1.095 1.4243 1.0921 1.4243 1.0921 1.3965 1.0954 1.3965 1.0954 1.4119 1.0954 1.0954 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 5 5 7 5 5 8 5 5 9 1 1 1 2 2 3 1 1 7 2 2 6 3 3 10 4 4 10 8 8 9 1 1 1 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 4 4 4 35 35 36 10 10 20 6 6 22 7 7 23 8 8 24 9 9 25 15 15 24 15 15 25 16 16 23 17 17 22 18 18 20 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 11 11 7 12 12 8 13 13 9 14 14 2 3 4 3 4 4 7 16 16 6 17 17 10 18 18 10 19 19 9 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 21 21 22 38 38 23 39 39 24 40 40 25 41 41 24 42 42 25 43 43 23 44 44 22 45 45 20 46 46 21 47 47 112.2779 121.8083 125.9127 112.2916 121.7974 125.9101 125.9155 115.0322 119.0499 125.9181 115.0321 119.046 100.1099 111.524 111.549 111.466 111.4758 110.371 107.6614 131.234 121.1046 107.6588 131.2278 121.1135 119.118 121.5518 119.3302 119.1137 121.554 119.3323 119.5587 120.2201 120.2212 109.0682 111.5652 111.467 108.1987 108.1778 108.2526 111.4657 111.5638 109.0417 108.2562 108.1959 108.2074 111.0559 109.5945 111.0364 108.3607 108.3571 108.3528 109.6195 111.0832 111.0037 108.3503 108.3442 108.3559 118.9873 118.9845 122.0282 117.8516 121.3588 120.7897 117.8495 121.3603 120.7902 120.0488 120.9294 119.0217 120.0456 120.929 119.0254 119.9294 119.1324 120.9382 119.9299 119.1323 120.9378 121.0421 119.2088 119.7491 121.0388 119.2101 119.7511 121.4841 118.5555 119.9604 121.4865 118.556 119.9575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 11 11 11 5 5 11 11 5 5 5 6 6 6 7 7 7 12 12 12 5 5 12 12 5 5 5 7 7 7 8 8 8 13 13 13 5 5 13 13 5 5 5 8 8 8 9 9 9 14 14 14 5 5 14 14 5 5 5 9 9 9 1 1 16 16 1 1 7 7 2 2 6 6 3 3 18 18 3 3 10 10 4 4 19 19 4 4 10 10 8 8 9 9 10 10 21 21 10 10 20 20 6 6 38 38 7 7 39 39 8 8 40 40 9 9 41 41 15 15 42 42 15 15 43 43 16 16 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 9 9 9 9 14 14 14 14 14 14 7 7 7 7 16 16 16 16 17 17 17 17 10 10 10 10 18 18 18 18 10 10 10 10 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 23 23 23 2 3 4 2 3 4 7 16 7 16 26 27 28 26 27 28 1 3 4 1 3 4 6 17 6 17 29 30 31 29 30 31 1 2 4 1 2 4 10 18 10 18 32 33 34 32 33 34 1 2 3 1 2 3 10 19 10 19 35 36 37 35 36 37 2 17 2 17 22 38 22 38 23 39 23 39 9 15 9 15 24 40 24 40 8 15 8 15 25 41 25 41 20 21 20 21 24 42 24 42 25 43 25 43 23 44 23 44 22 45 22 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 17 45 17 0.2171 118.2454 -117.8329 179.8387 -62.1329 61.7887 -0.1524 179.8476 -179.7554 0.2446 0.8704 -118.5971 120.2512 -179.5619 60.9706 -60.1811 -0.2107 -118.2819 117.8934 -179.891 62.0378 -61.7869 0.1359 -179.8582 179.8004 -0.1937 -120.2182 118.6273 -0.8329 60.147 -61.0075 179.5323 123.8871 -125.145 -0.6972 -55.5347 55.4333 179.8811 0.3134 -179.6829 179.714 -0.2823 119.3601 -0.3313 -120.0007 -60.1042 -179.7956 60.535 -123.7226 125.2894 0.8473 55.5541 -55.4339 -179.876 -0.6052 179.4503 -179.8556 0.1999 0.6377 -119.0741 120.2919 179.9677 60.2559 -60.3781 0.01 -179.9952 -179.99 0.0048 179.9795 -0.0382 -0.0206 179.9617 180.0075 0.0244 0.0141 -179.969 0.0317 -179.9713 -179.972 0.0251 -180.0083 -0.0159 -0.0045 179.9878 0.1044 -179.8926 -179.9498 0.0532 179.8967 -0.0958 -0.0477 179.9598 -0.0256 179.9793 179.9714 -0.0237 0.0055 -179.9928 -179.9995 0.0022 -0.0114 179.9918 179.9936 -0.0032 0.0177 180.0012 -179.9647 0.0189 -0.0169 -179.9995 179.9663 -0.0163 -0.0158 179.9925 179.9917 0.0 0.0128 -179.9914 -179.9946 0.0012 0.0152 -179.9932 -179.9865 0.005 0.0172 -179.9785 -179.9861 0.0182 0.001 179.9835 -179.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2514999999998 AuxInfo=1/0/N:11,12,13,14,22,23,24,25,20,21,16,17,18,19,15,6,7,8,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47NNNNCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s2s6;s3;s4;s8s9;s1;s2;s3;s4;s10;s6;s7;s8;s9;s15;s15;s16;s17s22;s18s20;s19s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363027 0.000000 2.425115 2.425775 0.000000 2.436533 2.437322 2.515062 0.000000 1.493670 1.493505 1.489306 1.490519 0.000000 1.387136 2.291461 3.358365 3.322947 2.324342 0.000000 2.291036 1.387195 3.358947 3.322545 2.324017 1.407344 0.000000 3.550351 3.527503 1.392913 2.851206 2.512942 4.646346 4.636129 0.000000 3.559146 3.534390 2.849798 1.394043 2.513479 4.622245 4.610339 2.458621 0.000000 3.995815 3.963689 2.436666 2.438249 2.886834 5.157219 5.142223 1.411985 1.412188 0.000000 1.438437 3.761415 3.177354 3.090903 2.607816 2.520519 3.680436 3.971623 3.906396 4.281539 0.000000 3.760978 1.438442 3.182627 3.088179 2.607523 3.680144 2.519939 3.930926 3.854567 4.216922 5.111035 0.000000 2.971859 2.983537 1.465125 3.867968 2.549042 3.547653 3.554302 2.468044 4.314775 3.771591 3.725607 3.752689 0.000000 2.995838 3.006874 3.869896 1.464925 2.553811 3.485949 3.490412 4.315911 2.466569 3.771190 3.579092 3.591710 5.098222 0.000000 5.381250 5.341156 3.734366 3.736061 4.315956 6.578037 6.558347 2.453836 2.454305 1.429146 5.500874 5.416262 4.920945 4.919860 0.000000 2.501886 3.597500 4.637309 4.579461 3.685680 1.384689 2.428351 5.930164 5.887302 6.458266 3.112957 4.912893 4.614652 4.502878 7.863068 0.000000 3.596937 2.502004 4.638672 4.578608 3.685355 2.427947 1.384685 5.914557 5.868398 6.434402 4.913101 3.112373 4.625787 4.509083 7.830185 2.826993 0.000000 4.720482 4.695360 2.449586 4.263043 3.819065 5.777188 5.765374 1.413557 3.727054 2.419465 5.015505 4.969654 2.853564 5.727044 2.774299 6.994965 6.976045 0.000000 4.734472 4.705435 4.261654 2.450622 3.820111 5.739838 5.724825 3.726769 1.413622 2.419250 4.915178 4.849783 5.726009 2.850655 2.774284 6.924403 6.899078 4.836708 0.000000 6.192002 6.151063 4.226552 4.891589 5.167442 7.390720 7.370365 2.833692 3.734438 2.453883 6.276475 6.191375 5.100499 6.185625 1.396422 8.661856 8.627378 2.400051 4.170499 0.000000 6.197408 6.155001 4.889983 4.228226 5.167931 7.376339 7.354740 3.734053 2.834240 2.453869 6.236965 6.144036 6.186339 5.098453 1.396454 8.633718 8.596659 4.170544 2.400151 2.405100 0.000000 3.723311 4.144963 5.629116 5.554260 4.657918 2.390000 2.772693 6.974003 6.916003 7.527945 4.496103 5.232582 5.476051 5.325906 8.953448 1.396395 2.432224 8.021993 7.923422 9.756428 9.716396 0.000000 4.144267 3.723583 5.629572 5.553802 4.657673 2.772057 2.390159 6.967335 6.907931 7.517710 5.232678 4.495667 5.480615 5.328397 8.939058 2.431780 1.396603 8.013735 7.912364 9.741183 9.700000 1.402346 0.000000 5.918908 5.884450 3.731056 5.104067 4.970711 7.050649 7.033737 2.457866 4.229597 2.817854 6.071929 6.003697 4.244799 6.524683 2.409304 8.283692 8.255397 1.391939 5.024092 1.383684 3.674622 9.344988 9.332483 0.000000 5.930133 5.892346 5.102423 3.732336 4.971496 7.020257 7.000618 4.229106 2.458138 2.817575 5.989873 5.904992 6.524355 4.241929 2.409136 8.224532 8.190631 5.023965 1.392009 3.674450 1.383580 9.260898 9.245896 4.818002 0.000000 2.099148 4.123663 2.930059 2.982252 2.726722 3.408018 4.372233 3.359220 3.405937 3.572998 1.094689 5.333739 3.663985 3.750398 4.650562 4.167852 5.695739 4.315595 4.388555 5.369679 5.399076 5.536603 6.174836 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AuxInfo=1/0/N:11,12,13,14,22,23,24,25,20,21,16,17,18,19,15,6,7,8,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47NNNNCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s2s6;s3;s4;s8s9;s1;s2;s3;s4;s10;s6;s7;s8;s9;s15;s15;s16;s17s22;s18s20;s19s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282734 0.000000 2.454456 2.453116 0.000000 2.454962 2.453401 2.430147 0.000000 1.489050 1.488452 1.479897 1.480069 0.000000 1.401880 2.287969 3.440901 3.438052 2.401093 0.000000 2.287886 1.402031 3.440307 3.437461 2.400906 1.432114 0.000000 3.620357 3.626958 1.406723 2.831221 2.571246 4.763430 4.766613 0.000000 3.619742 3.628068 2.831350 1.406639 2.571354 4.760824 4.764909 2.484389 0.000000 4.087988 4.098219 2.452257 2.452138 2.974911 5.312563 5.317585 1.437565 1.437574 0.000000 1.455028 3.692760 3.109153 3.106827 2.572610 2.544649 3.701653 3.928690 3.924881 4.283572 0.000000 3.692757 1.454981 3.106486 3.104654 2.571910 3.701675 2.544713 3.941937 3.942361 4.305317 5.046330 0.000000 2.936148 2.933768 1.471021 3.775155 2.489229 3.531642 3.530332 2.480399 4.302343 3.796894 3.598708 3.593687 0.000000 2.936971 2.934121 3.775117 1.471023 2.489374 3.525867 3.524515 4.302220 2.480279 3.796778 3.594618 3.590303 4.974081 0.000000 5.486957 5.499936 3.773838 3.773737 4.417739 6.744178 6.750891 2.497259 2.497281 1.442831 5.512999 5.541718 4.977636 4.977543 0.000000 2.554805 3.620254 4.732368 4.728193 3.778756 1.403113 2.468970 6.050440 6.046327 6.622493 3.182562 4.967082 4.611475 4.602625 8.035285 0.000000 3.620157 2.554835 4.731381 4.727263 3.778436 2.469036 1.403064 6.055354 6.052711 6.630483 4.967073 3.182484 4.609333 4.600525 8.046499 2.881977 0.000000 4.765527 4.772687 2.460655 4.243966 3.854441 5.849890 5.853561 1.412809 3.770937 2.460156 4.937770 4.952639 2.861471 5.714982 2.855868 7.061354 7.067331 0.000000 4.764160 4.774722 4.244083 2.460597 3.854553 5.845438 5.850975 3.770941 1.412797 2.460179 4.930876 4.954133 5.715090 2.861339 2.855940 7.053983 7.063142 4.920311 0.000000 6.294390 6.307239 4.267873 4.930474 5.264132 7.541081 7.547873 2.861257 3.797194 2.478429 6.266557 6.295029 5.156163 6.249946 1.433796 8.810425 8.821984 2.460981 4.289393 0.000000 6.293805 6.308047 4.930569 4.267760 5.264154 7.539285 7.546856 3.797164 2.861230 2.478403 6.263683 6.295701 6.250034 5.156041 1.433808 8.807364 8.820296 4.289333 2.461012 2.508405 0.000000 3.783630 4.188008 5.736881 5.731868 4.766997 2.422694 2.809101 7.111782 7.107278 7.719898 4.589352 5.309108 5.475786 5.464927 9.156877 1.425455 2.470024 8.099182 8.091150 9.930701 9.927335 0.000000 4.187957 3.783715 5.736511 5.731526 4.766905 2.809211 2.422650 7.113861 7.109973 7.723290 5.309168 4.589312 5.474926 5.464094 9.161732 2.470041 1.425482 8.101763 8.095098 9.935758 9.932991 1.411913 0.000000 5.986385 5.996770 3.755580 5.100216 5.028787 7.152839 7.158323 2.457605 4.267825 2.830256 6.014628 6.037181 4.285749 6.537695 2.450319 8.379053 8.388326 1.424283 5.112757 1.396514 3.773906 9.457241 9.461296 0.000000 5.985164 5.998458 5.100297 3.755475 5.028838 7.149129 7.156243 4.267781 2.457550 2.830221 6.008729 6.038604 6.537767 4.285614 2.450343 8.372746 8.384881 5.112698 1.424278 3.773916 1.396523 9.450326 9.455629 4.900382 0.000000 2.092866 3.996380 2.822152 2.830841 2.609641 3.419957 4.355255 3.260555 3.265955 3.461667 1.102289 5.180657 3.583824 3.597880 4.565824 4.239681 5.710386 4.238864 4.246064 5.306484 5.309293 5.623484 6.228409 5.159730 5.165317 0.000000 2.128681 4.302936 4.092664 3.512282 3.304653 2.902332 4.146918 4.849640 4.357554 4.967144 1.108418 5.669594 4.672391 3.577325 6.139458 3.234539 5.302605 5.929377 5.116034 7.022281 6.688117 4.620004 5.476703 6.920823 6.240729 1.790753 0.000000 2.127355 4.307434 3.532556 4.098112 3.313387 2.895887 4.145706 4.382910 4.858322 4.985564 1.108266 5.677852 3.600015 4.668356 6.159287 3.221060 5.299548 5.148155 5.932445 6.714190 7.036277 4.607971 5.468999 6.272109 6.927536 1.790394 1.796202 0.000000 4.307015 2.127293 3.529485 4.095996 3.312498 4.145362 2.895682 4.397254 4.875484 5.008276 5.677558 1.108259 3.593615 4.664220 6.190595 5.299157 3.220774 5.165415 5.956004 6.746545 7.071030 5.468580 4.607646 6.298394 6.959143 5.865627 6.392917 6.144682 0.000000 4.303237 2.128617 4.090271 3.510090 3.304142 4.147220 2.902560 4.862689 4.376740 4.989937 5.669796 1.108411 4.667752 3.572260 6.170753 5.302892 3.234592 5.944392 5.143303 7.053087 6.724504 5.476890 4.620142 6.944576 6.275661 5.858087 6.126603 6.393392 1.796233 0.000000 3.995986 2.092479 2.818752 2.828080 2.608508 4.354921 3.419772 3.276224 3.286764 3.488384 5.180217 1.102274 3.578367 3.593290 4.600432 5.710087 4.239479 4.255965 4.273009 5.340056 5.347077 6.228117 5.623295 5.185906 5.200085 5.077334 5.857501 5.865434 1.790581 1.790835 0.000000 3.357757 3.920528 2.135680 4.423074 3.232770 4.066082 4.370596 2.797530 4.812301 4.149845 3.592179 4.685308 1.107509 5.651009 5.183785 4.959630 5.455879 2.837670 6.197917 5.180580 6.505109 5.935118 6.144761 4.188534 6.912402 3.496890 4.696936 3.320968 4.695154 5.748643 4.618369 0.000000 2.558706 2.550509 2.110776 3.945233 2.484590 2.739639 2.734722 3.390167 4.780225 4.562918 3.446282 3.432060 1.098795 4.893463 5.856427 3.702800 3.695373 3.945391 6.169184 6.173575 7.041288 4.447503 4.444497 5.368299 7.156807 3.762492 4.433755 3.385980 3.367988 4.420437 3.749025 1.789018 0.000000 3.926711 3.363879 2.135389 4.424368 3.236684 4.378988 4.074383 2.800167 4.816295 4.154208 4.690726 3.595177 1.107445 5.653257 5.189105 5.465084 4.968302 2.839520 6.203035 5.185424 6.511102 6.154505 5.944655 4.191843 6.918365 4.621987 5.754212 4.701477 3.323908 4.700045 3.496644 1.795983 1.788877 0.000000 2.562497 2.548794 3.945613 2.111099 2.485175 2.734638 2.726717 4.780516 3.390297 4.563129 3.446788 3.424993 4.893915 1.098805 5.856611 3.695116 3.683338 6.169511 3.945341 7.041530 6.173633 4.436308 4.431540 7.157129 5.368251 3.778880 3.375094 4.429523 4.408743 3.348299 3.758639 5.606890 4.571870 5.607141 0.000000 3.355113 3.919221 4.422231 2.136046 3.231353 4.055766 4.361747 4.813223 2.798890 4.151576 3.583407 4.681846 5.649388 1.107541 5.186357 4.944666 5.443597 6.199421 2.839379 6.507813 5.183420 5.918125 6.128933 6.914723 4.190982 3.512329 3.289415 4.685804 5.745525 4.673769 4.633509 6.171622 5.603149 6.430774 1.788935 0.000000 3.929064 3.367806 4.425103 2.134951 3.238343 4.376200 4.072220 4.815045 2.798443 4.152131 4.687001 3.594700 5.654846 1.107402 5.186219 5.458837 4.962931 6.201220 2.837383 6.508094 5.182194 6.146355 5.936844 6.915786 4.188976 4.634667 4.678452 5.751670 4.697453 3.302540 3.518061 6.432929 5.609972 6.180423 1.788753 1.795962 0.000000 2.899440 4.470485 5.176567 5.172448 4.320687 2.183331 3.468487 6.402869 6.398221 6.945081 2.997768 5.880600 5.066128 5.057463 8.302294 1.095028 3.976998 7.365494 7.356865 9.054564 9.050912 2.197506 3.462709 8.636143 8.628627 4.099879 2.851886 2.833277 6.260221 6.261721 6.523706 5.198992 4.255989 6.019305 4.250085 5.183471 6.012546 0.000000 4.470370 2.899410 5.174950 5.170942 4.320176 3.468536 2.183303 6.411011 6.408824 6.958463 5.880562 2.997624 5.062657 5.054105 8.321365 3.976998 1.095028 7.375541 7.372309 9.074322 9.073032 3.462705 2.197537 8.651937 8.649332 6.524003 6.261393 6.260606 2.833070 2.851758 4.099727 6.010447 4.244576 5.206704 4.232064 5.999176 5.201463 5.072013 0.000000 4.952587 4.956730 2.722868 4.902039 4.202561 5.886013 5.888177 2.185156 4.665008 3.459776 5.167180 5.175343 2.516999 6.351806 3.947567 7.003320 7.006834 1.092133 5.902216 3.435987 5.381211 7.968750 7.970287 2.174999 6.183642 4.627552 6.233679 5.170988 5.180777 6.241871 4.636410 2.304298 3.601281 2.302916 6.650701 6.893405 6.895681 7.310526 7.316409 0.000000 4.950680 4.959485 4.902124 2.722841 4.202682 5.879808 5.884607 4.664996 2.185140 3.459790 5.157884 5.177428 6.351881 2.516869 3.947640 6.992914 7.000986 5.902207 1.092133 5.381272 3.436037 7.957356 7.960866 6.183697 2.175034 4.636567 5.135425 6.230109 6.249834 5.159340 4.658260 6.892191 6.650310 6.897130 3.601086 2.304972 2.301824 7.298334 7.311942 6.837645 0.000000 7.355147 7.369139 5.363216 5.905275 6.333882 8.618660 8.626220 3.956618 4.679803 3.468778 7.261088 7.292394 6.224708 7.158936 2.187406 9.882037 9.895164 3.456759 4.931447 1.095362 2.739699 11.015426 11.021229 2.173231 4.128262 6.260811 7.969466 7.701709 7.737668 8.004038 6.297124 6.201390 7.255447 6.206559 8.008568 7.349424 7.349333 10.099778 10.122344 4.340450 6.002489 0.000000 7.354650 7.369832 5.905378 5.363104 6.333903 8.617088 8.625329 4.679788 3.956592 3.468762 7.258610 7.292971 7.159035 6.224586 2.187418 9.879307 9.893655 4.931399 3.456779 2.739703 1.095364 11.012387 11.018730 4.128257 2.173237 6.263207 7.675987 7.984684 8.022782 7.715399 6.303088 7.346420 8.008361 7.352674 7.255494 6.204494 6.203059 10.096502 10.121182 6.002436 4.340492 2.514004 0.000000 4.710799 5.281758 6.742644 6.737222 5.801678 3.415646 3.904490 8.111179 8.106032 8.727547 5.320020 6.396331 6.414075 6.402308 10.156372 2.180807 3.458063 9.065070 9.055665 10.920055 10.916039 1.095441 2.174491 10.426584 10.418352 6.398699 5.228703 5.214352 6.522354 6.530838 7.323174 6.771979 5.374676 7.105112 5.363235 6.753353 7.095645 2.520603 4.362212 8.893678 8.880294 12.001720 11.998062 0.000000 5.281702 4.710872 6.742070 6.736690 5.801528 3.904595 3.415607 8.114386 8.110197 8.732838 6.396389 5.319963 6.412759 6.401035 10.164100 3.458076 2.180841 9.069133 9.061890 10.928174 10.925123 2.174509 1.095436 10.433074 10.426847 7.323460 6.530642 6.522782 5.214057 5.228787 6.398548 7.095203 5.370260 6.781474 5.356240 7.078324 6.772528 4.362207 2.520658 8.896099 8.885844 12.011125 12.008344 2.499066 0.000000 6.885220 6.895283 4.630282 6.165135 5.987592 8.010102 8.015545 3.439511 5.363810 3.926274 6.874571 6.896452 4.903780 7.613303 3.446437 9.191613 9.201005 2.173182 6.186512 2.163511 4.667409 10.248148 10.252303 1.096158 5.883502 6.042499 7.815308 7.006969 7.033061 7.838617 6.067301 4.670635 6.002564 4.673153 8.197968 7.995477 7.996614 9.426551 9.442627 2.478109 7.263953 2.507097 4.840213 11.194245 11.200958 0.000000 6.883703 6.897425 6.165227 4.630217 5.987678 8.005488 8.013033 5.363768 3.439472 3.926241 6.867261 6.898366 7.613382 4.903690 3.446442 9.183581 9.196736 6.186444 2.173184 4.667390 2.163490 10.239276 10.245093 5.883479 1.096160 6.048982 6.972939 7.818787 7.852126 7.010136 6.084361 7.993014 8.197645 7.999342 6.002481 4.673024 4.670439 9.416890 9.439452 7.263891 2.478174 4.840179 2.507054 11.183566 11.192973 6.818631 0.000000 0.5104803 0.1563091 0.1421264 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= 281 283 283 283 283 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16887 LenP2D= 53662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.70D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1030.54315726784 -1030.56016064407 -0.017003376228 -1030.88280996906 -0.322649324984 -1030.86471456436 0.018095404701 -1031.02979341976 -0.165078855405 -1031.03784211299 -0.008048693232 -1031.03916264886 -0.001320535873 -1031.03953959568 -0.000376946814 -1031.03954136368 -0.000001767999 -1031.03979946885 -0.000258105173 -1031.03982630864 -0.000026839792 -1031.03982411044 0.000002198202 -1031.03982669393 -0.000002583491 -1031.03982677258 -0.000000078652 -1031.03982677801 -0.000000005431 -1031.03982677834 -0.000000000329 -1031.03982677842 -0.000000000077 -1031.03982677840 0.000000000023 -1031.03982678 18 1.027056180777e+03 -6.897378978421e+03 2.588687352691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.32601429e-01 -7.04112347e-02 -1.87579090e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001190246 0.003634876 0.032101410 0.003102862 0.004193063 -0.031600298 -0.008858705 -0.019980972 -0.000745900 -0.008907669 0.019851404 -0.000593867 -0.004955480 0.001420717 -0.000716688 0.003044784 -0.000212591 -0.014749139 0.002581548 -0.000348998 0.014849954 -0.004838739 0.022899430 0.000018247 -0.005002379 -0.022989224 -0.000108659 -0.003625227 -0.000390127 0.000150738 -0.004728031 -0.001249222 0.001265062 -0.004606177 -0.001239978 -0.001255532 0.005966307 -0.006031714 0.000129866 0.005460403 0.006352847 0.000173195 0.001909983 0.000094479 -0.000020994 0.000228967 0.000139123 -0.014132962 0.000133615 0.000049627 0.014026600 0.024137870 0.012142358 -0.000192308 0.024961551 -0.011058733 -0.000290281 -0.017083461 0.022382543 0.000243268 -0.016079701 -0.023035776 0.000173165 0.016171458 -0.000237868 0.004867130 0.016260395 -0.000225600 -0.004215145 -0.012481674 -0.002226574 0.000124454 -0.012749098 0.001692559 0.000116456 -0.005250214 0.001118356 0.002469349 0.001847513 -0.008290408 -0.006434480 0.004071696 0.005248271 -0.004263224 0.003966315 0.005030893 0.004253161 0.001562142 -0.008497873 0.006392878 -0.005342601 0.001252127 -0.002450562 -0.004245688 0.004550255 -0.004777177 0.004155708 -0.008022832 -0.000082509 -0.004086801 0.004724260 0.004991584 0.004984794 0.008180514 -0.000016523 -0.004219087 -0.004848891 -0.004631504 -0.003908066 -0.005121581 0.004832034 -0.001162076 -0.000190318 -0.007150731 -0.001357149 -0.000288425 0.007106223 0.005766769 0.002111135 -0.000055414 0.005903601 -0.001947868 -0.000066715 -0.004897634 -0.004421251 0.000064480 -0.005092402 0.004223819 0.000074263 0.005220845 -0.000177620 -0.003010374 0.005064827 -0.000221977 0.003095069 -0.002234558 0.006078338 0.000031938 -0.001981584 -0.006114571 0.000010464 0.032101410 0.008602350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.06357396248 -1031.06358720267 -0.000013240192 -1031.06358718399 0.000000018683 -1031.06358723131 -0.000000047322 -1031.06358723771 -0.000000006403 -1031.06358723969 -0.000000001982 -1031.06358723971 -0.000000000018 -1031.06358723974 -0.000000000032 -1031.06358724 8 1.025824362895e+03 -6.856432101512e+03 2.568876141458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.236782 0.244771 0.248874 0.251666 0.261465 0.267635 0.275443 0.277574 0.280177 0.288030 0.296510 0.306055 0.312343 0.313364 0.314868 0.315660 0.326255 0.333939 0.346193 0.348609 0.354154 0.356242 0.358810 0.360757 0.363017 0.367357 0.368284 0.381502 0.382514 0.385451 0.387783 0.389251 0.392168 0.396266 0.401181 0.402166 0.406351 0.407256 0.409840 0.418970 0.420718 0.424917 0.433340 0.434797 0.437551 0.440446 0.451760 0.452357 0.458888 0.465921 0.481264 0.493072 0.506524 0.522748 0.528229 0.530116 0.534614 0.538845 0.548029 0.550190 0.551934 0.575917 0.585886 0.605144 0.616186 0.617945 0.627533 0.640082 0.641438 0.641880 0.653711 0.656641 0.689738 0.691810 0.695119 0.706222 0.713612 0.718288 0.764895 0.784447 0.785011 0.799705 0.822584 0.849126 0.854338 0.859421 0.900730 0.901428 0.927399 0.937448 0.938046 0.941927 0.958716 0.965329 0.979323 0.982458 1.003329 1.003472 1.009171 1.011277 1.025269 1.053774 1.057147 1.065487 1.084712 1.095457 1.098973 1.127288 1.129291 1.141355 1.146681 1.159983 1.169541 1.176598 1.179154 1.193402 1.199866 1.217067 1.225936 1.231758 1.235503 1.241802 1.254517 1.266531 1.310629 1.313464 1.323124 1.364197 1.400290 1.433799 1.462423 1.476114 1.484725 1.541582 1.545724 1.623214 1.639944 22.285570 22.341817 22.508172 22.519403 22.550408 22.562572 22.576028 22.577354 22.591676 22.602878 22.632634 22.634238 22.653021 22.683186 22.686489 22.702755 22.706380 22.760769 22.782605 22.787604 22.815166 31.571615 31.577514 31.588833 31.612428 22.045324 22.045327 22.044794 22.044795 15.963652 15.953591 15.955228 15.953902 15.952885 15.957684 15.957697 15.956808 15.956814 15.951444 15.953778 15.955287 15.955964 15.954673 15.955861 15.956151 15.954051 15.954686 15.956957 15.954085 15.954573 1.693974 1.809274 1.898172 1.940714 1.535459 1.564940 1.535007 1.647856 1.522621 1.509678 1.632228 1.665009 1.635661 1.609422 1.635246 1.591021 1.614809 1.554655 1.519286 1.491597 1.474170 1.295900 1.572161 1.390082 1.467853 1.265367 1.477415 1.388066 1.230617 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1.394241 1.952932 1.468492 2.070071 1.861549 2.020794 2.407354 2.063222 1.748320 2.020550 1.527133 1.794563 2.268708 1.569417 1.480855 2.277601 2.478834 1.844139 2.589362 2.228534 1.537222 1.863796 1.969799 2.405437 1.465288 1.982260 1.988889 2.442076 2.578573 1.876491 1.994562 1.821799 2.453925 2.687252 2.069613 2.679276 2.266859 3.360890 2.238900 2.439352 2.390735 2.693811 2.355219 3.093036 3.015327 2.433758 2.223467 1.979275 2.454350 2.338035 2.376885 2.948425 2.743349 2.950168 2.989971 2.938078 2.984501 2.969236 2.882957 2.986487 2.800773 2.942602 2.923893 2.830304 2.976914 2.973104 2.917182 2.870388 2.684219 2.593131 2.654408 2.561042 2.577633 2.774246 2.664137 2.668119 2.700340 2.774782 2.837704 2.677774 2.644372 2.734684 2.754795 2.747984 2.924028 2.891945 2.878015 2.864588 2.899123 3.350925 2.791590 2.796672 2.877632 3.033237 2.856475 2.866608 3.323200 2.977143 2.985469 3.148609 4.246383 4.308655 4.459007 4.166151 57.409067 57.405933 57.406285 57.392794 57.392172 57.400908 57.394134 57.395200 57.405603 57.406644 57.407728 57.406567 57.408008 57.397076 57.404225 57.402778 57.400538 57.403364 57.389985 57.382485 57.379483 80.076185 80.070052 80.074134 80.068917 1.025824362895D+03 PT13796.100S 2017-07-21T19:18:48.000+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 N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.144794 -0.138850 -0.109940 -0.125682 -0.116463 0.309874 0.312312 0.284063 0.298483 0.001093 -0.669312 -0.670339 -0.674046 -0.688996 0.531617 -0.406459 -0.406563 -0.418651 -0.419267 -0.502076 -0.502051 -0.252895 -0.252737 -0.261057 -0.261877 0.260086 0.230995 0.232816 0.232979 0.230917 0.260675 0.234302 0.281459 0.234662 0.282870 0.236914 0.236514 0.237193 0.236872 0.239634 0.239672 0.238742 0.239019 0.223271 0.223099 0.226029 0.225894 0.00000 -9.94575 -9.94572 -9.93546 -9.93521 -9.93142 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15907 0.83109 0.80196 0.74291 0.93931 1.23484 0.93202 0.03556 0.42012 0.06031 1.15907 0.83109 0.80181 0.74319 0.93923 1.23501 0.93207 0.03583 0.42134 0.06054 1.15910 0.83108 0.80426 0.74447 0.94885 0.92418 1.22455 -0.02278 0.08045 0.43767 1.15910 0.83108 0.80429 0.74456 0.94900 0.92395 1.22463 -0.02240 0.07997 0.43749 1.17454 0.81380 0.73836 0.55029 0.82606 0.81586 0.80802 -0.02740 0.24927 0.14848 1.17429 0.81394 0.75959 0.29914 0.85968 0.83316 0.91566 -0.12018 0.21955 -0.04702 1.17429 0.81394 0.75953 0.29944 0.85973 0.83326 0.91549 -0.12030 0.21974 -0.04696 1.17435 0.81384 0.76134 0.32208 0.82642 0.95977 0.79938 -0.04722 -0.11035 0.20654 1.17435 0.81384 0.76137 0.32186 0.82635 0.95986 0.79939 -0.04761 -0.11034 0.20627 1.17420 0.81375 0.74027 0.50251 0.91900 0.89390 0.83900 -0.03786 -0.06906 0.23664 1.17421 0.81442 0.73216 0.71419 0.95081 0.95234 0.79764 0.21352 0.20262 0.10190 1.17422 0.81442 0.73220 0.71377 0.95112 0.95225 0.79735 0.21379 0.20237 0.10182 1.17422 0.81431 0.73218 0.72467 0.92560 0.82135 0.94976 0.21629 0.10779 0.20004 1.17422 0.81431 0.73214 0.72505 0.92379 0.82321 0.94980 0.21515 0.10883 0.20034 1.17436 0.81381 0.75731 0.43331 0.90705 0.93390 0.76378 -0.41139 -0.08957 0.20535 1.17430 0.81414 0.74180 0.54002 0.89747 0.81023 0.93090 0.02679 0.27880 0.17950 1.17430 0.81414 0.74180 0.54001 0.89749 0.81017 0.93094 0.02680 0.27876 0.17973 1.17427 0.81412 0.73991 0.54776 0.91297 0.91253 0.82312 0.03921 0.16008 0.29718 1.17427 0.81412 0.73990 0.54775 0.91336 0.91214 0.82314 0.04023 0.15900 0.29723 1.17432 0.81406 0.74508 0.56031 0.93029 0.90722 0.79314 0.19224 0.11249 0.26844 1.17432 0.81406 0.74508 0.56033 0.93045 0.90704 0.79316 0.19311 0.11164 0.26845 1.17439 0.81417 0.74983 0.53037 0.91687 0.78022 0.91119 0.10040 0.26342 -0.00144 1.17439 0.81418 0.74982 0.53026 0.91688 0.78032 0.91112 0.10068 0.26347 -0.00161 1.17441 0.81410 0.75265 0.53805 0.91525 0.93921 0.75044 0.01889 0.08431 0.24920 1.17441 0.81410 0.75265 0.53807 0.91515 0.93930 0.75044 0.01730 0.08589 0.24921 0.50945 0.22760 0.51097 0.26069 0.51097 0.26064 0.51098 0.26073 0.51100 0.26076 0.50937 0.22775 0.51102 0.25872 0.51085 0.20421 0.51105 0.25871 0.51088 0.20416 0.51101 0.25873 0.51104 0.25851 0.51545 0.25230 0.51545 0.25225 0.51841 0.23815 0.51841 0.23815 0.51618 0.24889 0.51618 0.24890 0.51634 0.26562 0.51634 0.26560 0.51706 0.26547 0.51706 0.26549 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 N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.157197 -0.159173 -0.131834 -0.131661 -0.097268 0.292189 0.291840 0.293865 0.294679 -0.012350 -0.653820 -0.653284 -0.666200 -0.666845 0.512088 -0.393944 -0.394143 -0.421147 -0.421122 -0.497593 -0.497633 -0.239422 -0.239499 -0.236508 -0.236526 0.262953 0.228334 0.228394 0.228283 0.228242 0.262886 0.230261 0.284943 0.230235 0.284964 0.230259 0.230452 0.232253 0.232294 0.243444 0.243440 0.234928 0.234919 0.218038 0.218059 0.217471 0.217453 0.00000 3.91035416e-01 1.13729593e-03 4.13556804e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9939 0.0029 0.0105 0.9940 -156.8122 -139.2206 -141.1674 -0.1143 0.0592 0.0246 -11.0788 6.5128 4.5660 -0.1143 0.0592 0.0246 -50.4934 5.6933 1.4211 -32.0163 2.2158 -0.2667 40.8769 2.2539 0.3261 -0.3430 -7675.0153 -1824.1257 -1025.5976 -9.2116 -8.9929 -10.4743 -1.3960 -14.2946 -3.4911 -1708.0820 -1540.2847 -545.1807 -0.6846 -3.8012 -4.1130 0 -1031.0635872 4.6E-9 1.165E-5 -8.2368239,4.8421142,3.3947097,-0.0849503,0.0439887,0.0182569 C01 [X(C21H22N4)] 0.3910354 0.0011373 0.0041356 @ -0.000019528 -0.000017785 -0.000001526 0.000003085 -0.000003049 0.000027399 0.000003349 0.000018503 -0.000037449 0.000018421 -0.000007370 -0.000065173 -0.000007642 -0.000002749 0.000020515 0.000007763 0.000005342 0.000030516 -0.000010968 -0.000000477 -0.000032287 -0.000006081 -0.000007359 0.000019116 -0.000012558 0.000012505 0.000025694 0.000020742 -0.000002762 -0.000004389 0.000003311 0.000005113 0.000015610 0.000004104 0.000001836 -0.000020166 -0.000007814 -0.000028714 0.000005304 -0.000008570 0.000024909 0.000008597 -0.000023347 -0.000001678 -0.000001777 0.000021235 -0.000001496 -0.000007253 0.000026442 0.000001206 0.000005767 -0.000008834 0.000013608 -0.000000087 -0.000005999 -0.000013737 0.000003119 0.000000601 -0.000004210 -0.000000304 0.000001422 0.000005080 0.000001017 -0.000009005 -0.000000047 -0.000019372 -0.000011139 -0.000000668 0.000020101 0.000011344 0.000002747 -0.000001014 0.000012484 -0.000004796 -0.000000942 -0.000000429 -0.000000783 0.000000003 0.000000065 -0.000003245 -0.000002708 0.000001497 0.000002212 -0.000004754 -0.000002272 0.000005441 0.000006645 0.000003881 -0.000000222 0.000004126 -0.000001501 -0.000000640 0.000002916 -0.000000329 0.000004839 -0.000002155 0.000000679 0.000003955 -0.000001006 -0.000000802 0.000007504 0.000001391 0.000001548 -0.000000464 -0.000004664 -0.000003072 -0.000002906 0.000002315 0.000002915 -0.000009668 0.000006082 -0.000004896 0.000000109 -0.000000746 -0.000005456 0.000001359 0.000000779 0.000003928 -0.000003305 -0.000001841 0.000005048 0.000002374 0.000002549 -0.000001310 0.000001044 0.000000167 -0.000001052 -0.000002509 -0.000000262 0.000003555 0.000000779 0.000003699 0.000003743 0.000001117 -0.000003431 -0.000004753 -0.000000920 -0.000001204 -0.000003804 -0.000000023 0.000001085 308.2514999999998 AuxInfo=1/0/N:11,12,13,14,22,23,24,25,20,21,16,17,18,19,15,6,7,8,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47NNNNCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s2s6;s3;s4;s8s9;s1;s2;s3;s4;s10;s6;s7;s8;s9;s15;s15;s16;s17s22;s18s20;s19s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000145348 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2514999999998 0 1 AuxInfo=1/0/N:11,12,13,14,22,23,24,25,20,21,16,17,18,19,15,6,7,8,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47NNNNCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s2s6;s3;s4;s8s9;s1;s2;s3;s4;s10;s6;s7;s8;s9;s15;s15;s16;s17s22;s18s20;s19s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32402.inp" -scrdir="/scratch/" chk=000145348-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145348 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000061 0.000012 0.039869 0.013094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.293385e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2230.6679901539 294 688 294 88 88 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 47 47 47 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 0 308.2514999999998 AuxInfo=1/0/N:11,12,13,14,22,23,24,25,20,21,16,17,18,19,15,6,7,8,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47NNNNCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s2s6;s3;s4;s8s9;s1;s2;s3;s4;s10;s6;s7;s8;s9;s15;s15;s16;s17s22;s18s20;s19s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282733 0.000000 2.454456 2.453116 0.000000 2.454962 2.453401 2.430147 0.000000 1.489050 1.488452 1.479897 1.480069 0.000000 1.401880 2.287969 3.440902 3.438051 2.401094 0.000000 2.287886 1.402031 3.440308 3.437461 2.400907 1.432113 0.000000 3.620357 3.626958 1.406723 2.831222 2.571245 4.763430 4.766613 0.000000 3.619741 3.628068 2.831350 1.406639 2.571354 4.760824 4.764909 2.484389 0.000000 4.087988 4.098219 2.452257 2.452138 2.974911 5.312563 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2.460156 4.937770 4.952638 2.861471 5.714982 2.855868 7.061354 7.067331 0.000000 4.764160 4.774723 4.244083 2.460598 3.854554 5.845438 5.850975 3.770941 1.412797 2.460179 4.930876 4.954133 5.715090 2.861340 2.855941 7.053983 7.063143 4.920311 0.000000 6.294390 6.307239 4.267873 4.930474 5.264131 7.541081 7.547874 2.861256 3.797194 2.478429 6.266558 6.295029 5.156163 6.249946 1.433796 8.810425 8.821985 2.460981 4.289393 0.000000 6.293805 6.308047 4.930569 4.267760 5.264154 7.539285 7.546857 3.797164 2.861230 2.478403 6.263684 6.295701 6.250034 5.156041 1.433808 8.807364 8.820297 4.289333 2.461012 2.508405 0.000000 3.783630 4.188007 5.736881 5.731868 4.766998 2.422694 2.809100 7.111782 7.107278 7.719898 4.589352 5.309108 5.475786 5.464927 9.156877 1.425455 2.470024 8.099182 8.091151 9.930702 9.927335 0.000000 4.187957 3.783714 5.736511 5.731526 4.766905 2.809211 2.422649 7.113861 7.109973 7.723290 5.309168 4.589311 5.474926 5.464094 9.161733 2.470041 1.425481 8.101763 8.095098 9.935758 9.932991 1.411913 0.000000 5.986384 5.996769 3.755580 5.100216 5.028786 7.152839 7.158323 2.457605 4.267824 2.830256 6.014628 6.037181 4.285749 6.537695 2.450318 8.379053 8.388326 1.424283 5.112756 1.396514 3.773905 9.457241 9.461295 0.000000 5.985164 5.998458 5.100298 3.755475 5.028838 7.149129 7.156244 4.267781 2.457550 2.830221 6.008729 6.038604 6.537767 4.285614 2.450344 8.372746 8.384882 5.112698 1.424277 3.773917 1.396523 9.450326 9.455629 4.900382 0.000000 2.092866 3.996380 2.822152 2.830842 2.609640 3.419956 4.355254 3.260555 3.265955 3.461667 1.102289 5.180656 3.583824 3.597880 4.565824 4.239680 5.710386 4.238864 4.246065 5.306485 5.309294 5.623483 6.228409 5.159730 5.165317 0.000000 2.128681 4.302935 4.092664 3.512282 3.304653 2.902332 4.146918 4.849639 4.357554 4.967144 1.108417 5.669594 4.672391 3.577325 6.139458 3.234539 5.302605 5.929376 5.116034 7.022281 6.688117 4.620004 5.476703 6.920822 6.240729 1.790752 0.000000 2.127355 4.307434 3.532556 4.098112 3.313386 2.895887 4.145705 4.382909 4.858321 4.985564 1.108265 5.677852 3.600015 4.668356 6.159287 3.221059 5.299548 5.148155 5.932444 6.714190 7.036277 4.607972 5.468999 6.272109 6.927536 1.790393 1.796201 0.000000 4.307014 2.127294 3.529485 4.095995 3.312498 4.145362 2.895683 4.397255 4.875484 5.008276 5.677558 1.108260 3.593615 4.664220 6.190596 5.299158 3.220775 5.165415 5.956005 6.746544 7.071030 5.468580 4.607647 6.298394 6.959143 5.865627 6.392917 6.144682 0.000000 4.303236 2.128618 4.090271 3.510089 3.304142 4.147220 2.902560 4.862689 4.376740 4.989936 5.669795 1.108411 4.667752 3.572260 6.170754 5.302892 3.234592 5.944391 5.143303 7.053086 6.724504 5.476890 4.620142 6.944575 6.275661 5.858087 6.126603 6.393391 1.796233 0.000000 3.995986 2.092480 2.818752 2.828080 2.608509 4.354921 3.419773 3.276224 3.286764 3.488384 5.180217 1.102275 3.578367 3.593291 4.600432 5.710087 4.239480 4.255964 4.273009 5.340056 5.347077 6.228117 5.623296 5.185905 5.200085 5.077334 5.857501 5.865434 1.790581 1.790835 0.000000 3.357756 3.920527 2.135679 4.423073 3.232770 4.066081 4.370596 2.797530 4.812301 4.149845 3.592179 4.685308 1.107508 5.651009 5.183785 4.959629 5.455879 2.837671 6.197917 5.180580 6.505109 5.935118 6.144761 4.188534 6.912402 3.496889 4.696935 3.320968 4.695153 5.748643 4.618369 0.000000 2.558705 2.550508 2.110776 3.945233 2.484589 2.739639 2.734722 3.390168 4.780225 4.562918 3.446281 3.432060 1.098795 4.893463 5.856427 3.702800 3.695373 3.945390 6.169184 6.173575 7.041289 4.447503 4.444497 5.368299 7.156807 3.762491 4.433754 3.385980 3.367988 4.420437 3.749025 1.789017 0.000000 3.926711 3.363879 2.135389 4.424367 3.236684 4.378988 4.074383 2.800167 4.816295 4.154207 4.690726 3.595177 1.107445 5.653257 5.189104 5.465085 4.968302 2.839520 6.203035 5.185424 6.511102 6.154505 5.944655 4.191843 6.918365 4.621987 5.754212 4.701477 3.323908 4.700045 3.496644 1.795983 1.788878 0.000000 2.562498 2.548794 3.945614 2.111099 2.485176 2.734638 2.726717 4.780517 3.390297 4.563129 3.446788 3.424993 4.893916 1.098805 5.856612 3.695116 3.683339 6.169511 3.945342 7.041530 6.173634 4.436307 4.431540 7.157129 5.368251 3.778880 3.375094 4.429523 4.408744 3.348299 3.758640 5.606890 4.571870 5.607142 0.000000 3.355112 3.919221 4.422231 2.136046 3.231353 4.055766 4.361747 4.813223 2.798890 4.151575 3.583407 4.681845 5.649388 1.107541 5.186357 4.944665 5.443598 6.199420 2.839380 6.507813 5.183420 5.918124 6.128933 6.914722 4.190982 3.512329 3.289414 4.685804 5.745525 4.673769 4.633509 6.171621 5.603149 6.430774 1.788935 0.000000 3.929064 3.367806 4.425104 2.134951 3.238343 4.376199 4.072220 4.815045 2.798443 4.152131 4.687001 3.594700 5.654846 1.107403 5.186220 5.458837 4.962931 6.201220 2.837384 6.508094 5.182195 6.146355 5.936843 6.915786 4.188976 4.634667 4.678452 5.751670 4.697453 3.302540 3.518062 6.432929 5.609972 6.180423 1.788753 1.795962 0.000000 2.899440 4.470485 5.176567 5.172448 4.320687 2.183331 3.468487 6.402869 6.398221 6.945080 2.997768 5.880600 5.066127 5.057463 8.302294 1.095028 3.976998 7.365494 7.356866 9.054564 9.050912 2.197507 3.462709 8.636143 8.628627 4.099878 2.851886 2.833276 6.260221 6.261722 6.523707 5.198991 4.255989 6.019305 4.250085 5.183471 6.012546 0.000000 4.470369 2.899410 5.174950 5.170942 4.320176 3.468535 2.183303 6.411011 6.408824 6.958463 5.880562 2.997624 5.062657 5.054105 8.321365 3.976998 1.095028 7.375540 7.372308 9.074322 9.073031 3.462705 2.197536 8.651937 8.649331 6.524003 6.261392 6.260606 2.833071 2.851758 4.099727 6.010447 4.244576 5.206704 4.232063 5.999175 5.201462 5.072013 0.000000 4.952588 4.956730 2.722868 4.902039 4.202561 5.886013 5.888177 2.185156 4.665008 3.459776 5.167180 5.175343 2.516999 6.351806 3.947567 7.003321 7.006835 1.092134 5.902217 3.435987 5.381211 7.968750 7.970287 2.174999 6.183643 4.627553 6.233679 5.170989 5.180777 6.241871 4.636410 2.304299 3.601281 2.302916 6.650702 6.893405 6.895682 7.310526 7.316409 0.000000 4.950680 4.959485 4.902124 2.722841 4.202682 5.879808 5.884607 4.664996 2.185141 3.459790 5.157884 5.177428 6.351881 2.516869 3.947641 6.992914 7.000986 5.902207 1.092134 5.381272 3.436037 7.957356 7.960866 6.183696 2.175034 4.636567 5.135424 6.230108 6.249834 5.159340 4.658261 6.892191 6.650310 6.897130 3.601086 2.304972 2.301824 7.298334 7.311941 6.837646 0.000000 7.355147 7.369139 5.363216 5.905275 6.333882 8.618660 8.626221 3.956618 4.679803 3.468778 7.261088 7.292394 6.224709 7.158936 2.187406 9.882037 9.895165 3.456759 4.931447 1.095362 2.739699 11.015427 11.021229 2.173232 4.128263 6.260812 7.969466 7.701709 7.737668 8.004038 6.297124 6.201391 7.255447 6.206559 8.008568 7.349424 7.349333 10.099778 10.122344 4.340450 6.002490 0.000000 7.354651 7.369832 5.905378 5.363105 6.333903 8.617088 8.625330 4.679788 3.956593 3.468762 7.258611 7.292972 7.159035 6.224586 2.187418 9.879307 9.893656 4.931399 3.456779 2.739702 1.095364 11.012388 11.018730 4.128256 2.173238 6.263208 7.675987 7.984684 8.022782 7.715399 6.303088 7.346420 8.008362 7.352674 7.255495 6.204494 6.203060 10.096503 10.121182 6.002436 4.340493 2.514004 0.000000 4.710799 5.281758 6.742644 6.737222 5.801679 3.415646 3.904489 8.111179 8.106032 8.727547 5.320020 6.396332 6.414075 6.402308 10.156373 2.180807 3.458064 9.065071 9.055666 10.920056 10.916040 1.095442 2.174491 10.426585 10.418352 6.398698 5.228704 5.214352 6.522355 6.530838 7.323175 6.771979 5.374676 7.105112 5.363235 6.753353 7.095645 2.520603 4.362212 8.893679 8.880294 12.001721 11.998063 0.000000 5.281702 4.710872 6.742070 6.736689 5.801528 3.904595 3.415606 8.114386 8.110197 8.732837 6.396389 5.319963 6.412759 6.401035 10.164101 3.458076 2.180841 9.069133 9.061890 10.928174 10.925124 2.174508 1.095436 10.433074 10.426847 7.323460 6.530642 6.522782 5.214058 5.228787 6.398548 7.095203 5.370260 6.781474 5.356240 7.078324 6.772527 4.362208 2.520658 8.896099 8.885843 12.011125 12.008344 2.499067 0.000000 6.885220 6.895283 4.630281 6.165135 5.987592 8.010102 8.015545 3.439510 5.363809 3.926274 6.874571 6.896452 4.903780 7.613303 3.446436 9.191612 9.201005 2.173182 6.186512 2.163511 4.667409 10.248148 10.252303 1.096159 5.883502 6.042499 7.815307 7.006969 7.033061 7.838616 6.067301 4.670635 6.002564 4.673152 8.197968 7.995476 7.996614 9.426551 9.442626 2.478108 7.263953 2.507097 4.840212 11.194245 11.200958 0.000000 6.883703 6.897425 6.165227 4.630217 5.987678 8.005488 8.013033 5.363768 3.439472 3.926241 6.867261 6.898366 7.613382 4.903690 3.446442 9.183581 9.196737 6.186444 2.173184 4.667390 2.163490 10.239276 10.245093 5.883478 1.096159 6.048983 6.972939 7.818787 7.852126 7.010136 6.084360 7.993013 8.197645 7.999341 6.002482 4.673024 4.670439 9.416890 9.439452 7.263891 2.478174 4.840179 2.507055 11.183566 11.192972 6.818631 0.000000 C21H22N4 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 0 308.2514999999998 AuxInfo=1/0/N:11,12,13,14,22,23,24,25,20,21,16,17,18,19,15,6,7,8,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47NNNNCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s2s6;s3;s4;s8s9;s1;s2;s3;s4;s10;s6;s7;s8;s9;s15;s15;s16;s17s22;s18s20;s19s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5104803 0.1563091 0.1421264 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= 18915 NPrTT= 96732 LenC2= 16887 LenP2D= 53662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.70D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1030.61989090996 -1030.63145844517 -0.011567535209 -1030.90835485548 -0.276896410313 -1030.92120756013 -0.012852704648 -1031.05925232551 -0.138044765375 -1031.06207785162 -0.002825526112 -1031.06318678515 -0.001108933533 -1031.06339299296 -0.000206207809 -1031.06339732959 -0.000004336630 -1031.06357352670 -0.000176197113 -1031.06358665934 -0.000013132641 -1031.06358526870 0.000001390642 -1031.06358696762 -0.000001698915 -1031.06358701210 -0.000000044484 -1031.06358701500 -0.000000002897 -1031.06358701529 -0.000000000287 -1031.06358701539 -0.000000000102 -1031.06358701535 0.000000000039 -1031.06358702 18 1.025824364671e+03 -6.856432084865e+03 2.568876143025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 142 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.00D+03 2.08D+01. AX will form 142 AO Fock derivatives at one time. 142 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.07D+02 2.53D+00. 142 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.14D+00 1.18D-01. 141 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 4.60D-04 2.39D-03. 97 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 8.39D-08 2.80D-05. 14 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 5.34D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.58D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 681 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.186 -0.062 238.806 -0.209 -0.035 177.621 730.157 -0.232 493.796 -0.917 -0.117 333.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12655.100S 2017-07-21T20:12:41.000+02:00 -14.02875 -14.02871 -14.02325 -14.02312 -10.05933 -9.94575 -9.94572 -9.93546 -9.93521 -9.93142 -9.93137 -9.92664 -9.92655 -9.90665 -9.90538 -9.89576 -9.89575 -9.89558 -9.89554 -9.88973 -9.88963 -9.88962 -9.88941 -9.88450 -9.88449 -0.94888 -0.87438 -0.85023 -0.83358 -0.78172 -0.75613 -0.73000 -0.70027 -0.69055 -0.68463 -0.66976 -0.65694 -0.65348 -0.62652 -0.61709 -0.60949 -0.57851 -0.55462 -0.54761 -0.54344 -0.52589 -0.51121 -0.49495 -0.46966 -0.46644 -0.46127 -0.45671 -0.43659 -0.42046 -0.41433 -0.41383 -0.40959 -0.39616 -0.39302 -0.39147 -0.38951 -0.38813 -0.38499 -0.38187 -0.37802 -0.35880 -0.35861 -0.35225 -0.34888 -0.34668 -0.34535 -0.33844 -0.33354 -0.32213 -0.31408 -0.30025 -0.29791 -0.29439 -0.28519 -0.27520 -0.25681 -0.25651 -0.23943 -0.21197 -0.19054 -0.18565 -0.15408 -0.14912 -0.04359 -0.03098 -0.01761 -0.00699 0.01339 0.06423 0.06475 0.06783 0.08043 0.08523 0.08537 0.09462 0.09764 0.10380 0.10879 0.11091 0.11354 0.11437 0.12029 0.12746 0.13083 0.13199 0.13444 0.14496 0.14748 0.14897 0.15602 0.15976 0.16776 0.16880 0.17025 0.17596 0.17644 0.18607 0.18958 0.18988 0.19314 0.19748 0.20039 0.20545 0.21542 0.22005 0.23184 0.23589 0.23678 0.24477 0.24887 0.25167 0.26147 0.26763 0.27544 0.27757 0.28018 0.28803 0.29651 0.30606 0.31234 0.31337 0.31487 0.31566 0.32625 0.33394 0.34619 0.34861 0.35415 0.35624 0.35881 0.36076 0.36302 0.36736 0.36828 0.38150 0.38251 0.38545 0.38778 0.38925 0.39217 0.39627 0.40118 0.40217 0.40635 0.40726 0.40984 0.41897 0.42072 0.42492 0.43334 0.43480 0.43755 0.44045 0.45176 0.45236 0.45889 0.46592 0.48126 0.49307 0.50652 0.52275 0.52823 0.53012 0.53461 0.53884 0.54803 0.55019 0.55193 0.57592 0.58589 0.60514 0.61619 0.61795 0.62753 0.64008 0.64144 0.64188 0.65371 0.65664 0.68974 0.69181 0.69512 0.70622 0.71361 0.71829 0.76489 0.78445 0.78501 0.79971 0.82258 0.84913 0.85434 0.85942 0.90073 0.90143 0.92740 0.93745 0.93805 0.94193 0.95872 0.96533 0.97932 0.98246 1.00333 1.00347 1.00917 1.01128 1.02527 1.05377 1.05715 1.06549 1.08471 1.09546 1.09897 1.12729 1.12929 1.14136 1.14668 1.15998 1.16954 1.17660 1.17915 1.19340 1.19987 1.21707 1.22594 1.23176 1.23550 1.24180 1.25452 1.26653 1.31063 1.31346 1.32312 1.36420 1.40029 1.43380 1.46242 1.47611 1.48472 1.54158 1.54572 1.62321 1.63994 22.28557 22.34182 22.50817 22.51940 22.55041 22.56257 22.57603 22.57735 22.59168 22.60288 22.63263 22.63424 22.65302 22.68319 22.68649 22.70275 22.70638 22.76077 22.78261 22.78760 22.81517 31.57162 31.57751 31.58883 31.61243 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 N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.157194 -0.159173 -0.131836 -0.131651 -0.097275 0.292208 0.291822 0.293866 0.294671 -0.012348 -0.653825 -0.653282 -0.666208 -0.666842 0.512087 -0.393948 -0.394141 -0.421146 -0.421116 -0.497593 -0.497631 -0.239424 -0.239498 -0.236503 -0.236531 0.262953 0.228335 0.228394 0.228286 0.228240 0.262887 0.230265 0.284946 0.230235 0.284962 0.230256 0.230453 0.232252 0.232295 0.243447 0.243435 0.234928 0.234919 0.218039 0.218059 0.217470 0.217454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N C C C C C C C C C C C C C C C C C C C C C -0.157194 -0.159173 -0.131836 -0.131651 -0.097275 0.292208 0.291822 0.293866 0.294671 -0.012348 0.065857 0.066130 0.079239 0.078829 0.512087 -0.161696 -0.161845 -0.177699 -0.177680 -0.262665 -0.262713 -0.021385 -0.021439 -0.019033 -0.019077 0.00001 -3.91051689e-01 2.67598180e-04 2.61166462e-03 3.98186203e+02 -6.18530020e-02 2.38806205e+02 -2.09052407e-01 -3.54751456e-02 1.77621021e+02 -7.6968 -0.0807 -0.0002 0.0003 4.9833 12.5597 17.8741 25.7613 39.3921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8483 25.6304 38.7681 54.3707 72.6251 100.6257 105.2829 140.1545 141.8141 149.7103 200.4762 203.9291 225.7466 226.3449 233.9365 236.5688 248.4769 282.0793 283.1768 310.6668 334.3708 354.2591 373.3592 380.8600 399.2159 413.7502 436.3813 474.6083 496.0759 503.9889 515.9979 536.4924 545.9505 547.7460 564.0878 625.2960 628.7970 642.0879 642.9846 648.6886 727.1645 731.0984 736.6933 750.1470 757.4628 785.8467 819.2396 830.8539 831.5366 832.5538 841.7897 843.4900 878.2280 892.2025 937.4681 945.7153 959.1090 968.6999 976.8445 990.1464 1008.0511 1018.9445 1023.6115 1046.1613 1079.1588 1086.9775 1115.3908 1118.8094 1120.3207 1120.9336 1121.2859 1136.6748 1154.0503 1162.0571 1172.2773 1193.6631 1204.1027 1211.7424 1217.4634 1224.2853 1240.7332 1240.8871 1298.9202 1327.8548 1337.4876 1353.0473 1355.4212 1401.2282 1420.6876 1424.1906 1426.1951 1434.2625 1437.0873 1443.7100 1444.7207 1457.8088 1459.8656 1461.4048 1461.7285 1470.2848 1471.0855 1471.8019 1492.4355 1494.6485 1500.0815 1505.8527 1532.8498 1534.3923 1583.1814 1608.7884 1614.3423 1622.7976 1625.4789 2950.5646 2951.2333 2961.9582 2962.5123 3016.4681 3016.8393 3029.6200 3029.7988 3094.7378 3095.1520 3123.9589 3124.6532 3127.4760 3127.6191 3128.2317 3138.9032 3147.4589 3149.8797 3150.2886 3165.7038 3176.0400 3176.4737 4.8818 2.4720 2.6323 1.2641 1.3416 2.4296 2.6114 2.6355 3.1499 2.8782 1.3793 3.9674 2.7417 3.3674 1.4620 3.4633 5.4668 2.4744 3.3490 3.6891 4.3372 2.9788 4.3884 6.6560 5.6135 4.5146 3.3685 3.4631 4.0100 6.5331 5.3074 6.3484 4.9464 5.5156 4.0555 5.6978 3.8823 4.5015 2.9333 5.2546 4.9337 1.2129 5.0675 1.2976 1.5306 5.0458 3.1568 4.2056 1.3612 4.1264 1.3977 3.5493 1.6167 1.3854 6.9087 1.2771 1.3110 1.3467 6.8999 3.5237 2.3150 2.2106 4.1863 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1.7362 1.2206 1.0860 1.0334 1.2549 1.4439 2.0297 1.7702 1.9188 1.6232 2.8496 1.5341 3.7895 2.0624 4.5396 7.6147 7.0837 5.0637 2.7734 3.2058 3.0805 1.7829 1.6206 1.8090 2.2369 1.9073 1.3124 1.3459 2.6772 1.3306 1.3444 1.4187 1.4231 1.4373 1.4517 7.9980 6.1122 7.8242 11.5013 11.1294 11.4636 11.9116 5.3172 5.3201 5.3679 5.3700 5.9051 5.9072 5.9575 5.9577 6.1837 6.1850 6.2437 6.2466 6.3096 6.2504 6.3119 6.3242 6.3975 6.4010 6.3994 6.4957 6.5006 6.5019 0.1354 0.0099 0.0038 0.0058 0.1009 5.9642 0.0390 2.4151 0.1023 2.0735 0.0004 0.0044 1.3405 0.0027 0.5333 6.2169 3.7829 0.0002 0.0355 0.4400 1.1176 0.0566 0.8711 0.0027 18.4813 1.5794 0.2032 0.5855 0.0002 0.1341 17.9615 2.9090 0.0228 13.7853 0.0001 4.2764 4.4564 2.9926 0.0002 0.0001 0.0033 109.1494 11.7038 0.0002 92.0367 0.5569 59.0048 0.1655 0.0001 1.8911 0.0008 4.2574 12.7699 5.7345 8.1355 0.0000 0.0000 3.6401 6.6794 0.0031 561.5698 174.9948 13.0134 19.3669 64.0157 0.0292 32.1378 0.0025 0.0276 0.0009 0.0621 32.2140 12.9011 19.1206 7.9104 1.9986 12.2751 63.7427 32.4574 38.0631 10.7004 273.9247 3.4262 0.0153 179.6999 169.5137 68.3057 20.3308 222.7722 13.2452 54.3593 29.2658 2.2687 11.5460 137.5044 14.9211 14.2921 0.1151 4.3073 14.4140 0.7904 11.8797 95.9616 11.0237 15.5507 23.9281 466.2098 6.3218 155.7997 261.5777 9.2526 47.1600 49.4487 142.9995 1.9811 96.9647 9.6180 0.6620 62.2219 3.0575 52.4031 2.8791 15.0085 11.8846 4.1005 0.1281 0.1444 7.9799 15.1634 11.5782 64.7307 31.9645 27.3920 29.0910 0.8990 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.00 0.05 -0.06 0.00 0.05 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.11 0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.13 -0.01 0.08 -0.13 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 -0.12 0.07 0.00 -0.07 -0.07 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 -0.17 0.04 0.00 -0.14 -0.03 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.11 0.13 0.02 0.13 0.14 -0.02 0.05 0.17 -0.02 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