Gaussian 09 GINC-KIMIK2033 CBGUSER 000256497 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2181999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,15,16,7,8,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,23.1,24.1/rA:60O1O1NNNNCCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s7;s8;s9;s10;s11;s12;s1s3;s2s4;s13;s14;s17;s18;s15;s16;s19;s20;s7;s8;s9;s9;s10;s10;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11137.inp" -scrdir="/scratch/" chk=000256497.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256497 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 16 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 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 15 16 5 7 15 6 8 16 8 31 7 32 9 25 10 26 11 27 28 12 29 30 13 33 34 14 35 36 17 37 38 18 39 40 21 22 19 41 42 20 43 44 23 45 46 24 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.2174 1.2174 1.4141 1.5202 1.4331 1.4141 1.5202 1.4331 1.5018 1.0372 1.5018 1.0372 1.5384 1.1278 1.5384 1.1278 1.5331 1.1056 1.1145 1.5331 1.1056 1.1145 1.5345 1.1084 1.1076 1.5345 1.1084 1.1076 1.5344 1.1078 1.1068 1.5344 1.1078 1.1068 1.4926 1.4926 1.5353 1.1073 1.1068 1.5353 1.1069 1.1073 1.527 1.1075 1.1078 1.527 1.1075 1.1078 1.1003 1.1009 1.1013 1.1003 1.1009 1.1013 1.0961 1.0958 1.0958 1.0961 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 A109 A110 A111 A112 A113 A114 5 5 7 6 6 8 3 3 8 4 4 7 3 3 3 6 6 9 4 4 4 5 5 10 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 17 17 37 12 12 12 18 18 39 1 1 3 2 2 4 13 13 13 19 19 41 14 14 14 20 20 43 17 17 17 23 23 45 18 18 18 24 24 47 15 15 15 49 49 50 16 16 16 52 52 53 19 19 19 55 55 56 20 20 20 58 58 59 3 3 3 4 4 4 5 5 5 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 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 15 15 8 16 16 8 31 31 7 32 32 6 9 25 9 25 25 5 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 3 21 21 4 22 22 19 41 42 41 42 42 20 43 44 43 44 44 23 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 118.204 117.4199 118.1053 118.2039 117.4198 118.1051 113.3941 108.0985 111.165 113.3941 108.0985 111.1651 111.85 108.2074 108.161 110.2296 107.9147 110.4659 111.8501 108.2073 108.161 110.2296 107.9146 110.466 111.8065 111.1715 107.8982 110.7721 109.6137 105.3247 111.8064 111.1716 107.8982 110.7721 109.6136 105.3247 111.1307 109.7651 110.3512 109.8047 109.9983 105.6468 111.1306 109.7651 110.3511 109.8047 109.9983 105.6469 111.3064 109.8547 110.0559 109.804 109.8696 105.8036 111.3064 109.8547 110.0559 109.804 109.8696 105.8036 116.9102 124.9488 117.9787 116.9102 124.9488 117.9786 111.4545 109.9488 110.0465 109.7278 109.7852 105.7185 111.4546 110.0465 109.9488 109.7852 109.7278 105.7184 111.687 109.9091 109.8464 109.7114 109.6835 105.8355 111.687 109.9091 109.8464 109.7114 109.6834 105.8355 110.602 111.7052 111.9083 108.0797 108.2601 106.0782 110.6021 111.7052 111.9085 108.0797 108.2601 106.0782 111.6117 111.177 111.6611 107.3696 107.3723 107.4169 111.6117 111.177 111.661 107.3697 107.3722 107.4168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 5 5 5 15 15 15 5 5 7 7 8 8 16 16 6 6 6 16 16 16 6 6 8 8 3 3 3 31 31 31 4 4 4 32 32 32 3 3 3 6 6 6 25 25 25 4 4 4 5 5 5 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 1 1 1 3 3 3 2 2 2 4 4 4 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 5 5 5 7 7 7 7 7 7 15 15 15 15 6 6 6 6 8 8 8 8 8 8 16 16 16 16 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 8 31 8 31 6 9 25 6 9 25 1 21 1 21 7 32 7 32 5 10 26 5 10 26 2 22 2 22 4 10 26 4 10 26 3 9 25 3 9 25 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 49 50 51 49 50 51 52 53 54 52 53 54 23 45 46 23 45 46 23 45 46 24 47 48 24 47 48 24 47 48 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60 46.4982 -77.2304 -105.1969 131.0745 -3.2791 118.327 -121.9852 148.2209 -90.173 29.5148 166.8068 -17.5928 15.0832 -169.3164 46.4983 -77.2304 -105.1959 131.0755 -3.2791 118.3269 -121.9853 148.2199 -90.1741 29.5138 166.8061 -17.5937 15.0835 -169.3162 -42.9348 -163.3684 75.9174 79.1015 -41.3321 -162.0462 -42.9349 -163.3686 75.9172 79.1014 -41.3323 -162.0464 173.4058 -62.2201 52.7986 -63.9945 60.3796 175.3983 55.178 179.5521 -65.4292 173.4054 -62.2205 52.7983 -63.9949 60.3792 175.3979 55.1775 179.5516 -65.4296 -178.7905 -57.132 58.9054 56.6125 178.271 -65.6916 -59.188 62.4704 178.5079 -178.7909 -57.1324 58.9051 56.6121 178.2705 -65.6919 -59.1885 62.47 178.5075 -179.7855 58.3794 -57.7293 58.5791 -63.256 -179.3646 -57.2771 -179.1122 64.7791 -179.7857 58.3792 -57.7295 58.5789 -63.2562 -179.3649 -57.2774 -179.1125 64.7787 179.981 -58.1166 57.9383 -58.1544 63.748 179.8029 57.8169 179.7194 -64.2258 179.981 57.9383 -58.1165 -58.1544 179.8028 63.7481 57.8169 -64.2258 179.7194 -2.0317 118.3978 -122.8272 -177.2445 -56.8149 61.96 -2.0319 118.3976 -122.8275 -177.2445 -56.815 61.9599 -179.9973 -57.9865 58.0709 57.9725 179.9833 -63.9593 -57.8037 64.2071 -179.7356 -179.9974 -57.9865 58.0708 -57.8038 64.207 -179.7356 57.9723 179.9832 -63.9595 -60.0871 -179.9444 60.105 177.7884 57.9312 -62.0195 61.9385 -57.9187 -177.8694 -60.087 -179.9445 60.1049 177.7885 57.931 -62.0196 61.9386 -57.9189 -177.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 344 360 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 60 60 60 1.00e+00 60 T 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= 23436 NPrTT= 116052 LenC2= 17933 LenP2D= 53131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.25D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 344 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00258 0.00266 0.00300 0.00300 0.00310 0.00310 0.00311 0.00315 0.00328 0.00349 0.00409 0.00409 0.00587 0.00657 0.00804 0.00864 0.00904 0.01138 0.01261 0.01379 0.01642 0.02503 0.03412 0.03413 0.03431 0.03435 0.03438 0.03442 0.03472 0.03485 0.03486 0.03488 0.03522 0.03862 0.04309 0.04603 0.04762 0.04769 0.04769 0.04778 0.04783 0.04788 0.04793 0.04799 0.04811 0.04812 0.04855 0.05278 0.05485 0.05485 0.05557 0.05558 0.06536 0.06981 0.07336 0.07355 0.07549 0.07563 0.08312 0.08313 0.08374 0.08386 0.08389 0.08389 0.08390 0.08425 0.08426 0.08467 0.10087 0.10448 0.12195 0.12196 0.12242 0.12245 0.12245 0.12247 0.12250 0.12251 0.12277 0.12278 0.13252 0.14972 0.15161 0.15959 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16033 0.16056 0.16303 0.19100 0.19497 0.21469 0.21878 0.21897 0.21902 0.21904 0.21905 0.21909 0.21932 0.21939 0.22649 0.22954 0.23981 0.24038 0.24433 0.24998 0.25000 0.26753 0.27763 0.28661 0.28794 0.28934 0.28943 0.29014 0.29017 0.29025 0.29064 0.29140 0.29471 0.29702 0.29957 0.30047 0.30782 0.30847 0.30926 0.32014 0.32133 0.32310 0.32461 0.32765 0.32767 0.32830 0.32831 0.32832 0.32845 0.32851 0.32864 0.32865 0.32883 0.32891 0.32914 0.32936 0.32938 0.32939 0.33049 0.33074 0.33112 0.33166 0.33542 0.33550 0.33581 0.33649 0.33666 0.33830 0.34120 0.34131 0.34146 0.34151 0.34158 0.34826 0.40553 0.40698 0.40732 0.41027 0.41709 0.41973 0.83390 0.96525 RFO step: Lambda=-7.00155321D-08. 1 2 0.00131141 0.00000055 0.00000037 0.00000010 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 R54 R55 R56 R57 R58 R59 R60 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 A108 A109 A110 A111 A112 A113 A114 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 2.40028 2.40028 2.68813 2.86928 2.64100 2.68814 2.86926 2.64101 2.79134 1.94846 2.79131 1.94846 2.91038 2.08972 2.91042 2.08971 2.92076 2.10149 2.08760 2.92074 2.10149 2.08761 2.91973 2.09625 2.09379 2.91975 2.09625 2.09379 2.92008 2.09730 2.09888 2.92006 2.09729 2.09889 2.87299 2.87298 2.92126 2.09757 2.09833 2.92128 2.09833 2.09757 2.91776 2.09645 2.09594 2.91776 2.09645 2.09594 2.07944 2.08549 2.08617 2.07944 2.08549 2.08618 2.09076 2.08920 2.09107 2.09076 2.08920 2.09106 2.04798 2.11646 2.09077 2.04795 2.11643 2.09080 1.97944 1.94973 1.97141 1.97935 1.94965 1.97135 1.88987 1.95853 1.86009 1.92845 1.91807 1.90749 1.88988 1.95840 1.86012 1.92842 1.91810 1.90758 1.97547 1.90944 1.86716 1.92534 1.91447 1.86808 1.97568 1.90936 1.86711 1.92524 1.91454 1.86802 1.96508 1.89902 1.91993 1.90688 1.91349 1.85615 1.96493 1.89916 1.91993 1.90691 1.91349 1.85613 1.97342 1.90821 1.90952 1.90835 1.90583 1.85474 1.97353 1.90819 1.90945 1.90837 1.90581 1.85471 2.08040 2.15687 2.04583 2.08041 2.15690 2.04581 1.97754 1.90811 1.90904 1.90596 1.90508 1.85405 1.97746 1.90905 1.90818 1.90508 1.90594 1.85406 1.97107 1.90529 1.90507 1.91186 1.91232 1.85457 1.97112 1.90527 1.90505 1.91186 1.91233 1.85456 1.88684 1.94082 1.93945 1.91663 1.91631 1.86396 1.88685 1.94083 1.93943 1.91665 1.91630 1.86396 1.93703 1.94668 1.93712 1.88102 1.87786 1.88133 1.93706 1.94665 1.93712 1.88101 1.87786 1.88134 0.97421 -1.27794 -1.91487 2.11616 -0.16980 1.96333 -2.23249 2.72316 -1.42689 0.66047 3.01938 -0.13563 0.13638 -3.01862 0.97453 -1.27739 -1.91440 2.11687 -0.17011 1.96292 -2.23286 2.72269 -1.42747 0.65994 3.01878 -0.13535 0.13595 -3.01818 -0.76218 -2.91344 1.26325 1.47886 -0.67239 -2.77889 -0.76247 -2.91390 1.26291 1.47833 -0.67310 -2.77948 3.00774 -1.12077 0.89703 -1.16439 0.99029 3.00809 0.94829 3.10297 -1.16242 3.00916 -1.11938 0.89828 -1.16306 0.99158 3.00925 0.94970 3.10434 -1.16117 3.13423 -1.03244 0.99444 0.98832 3.10484 -1.15147 -1.06524 1.05128 3.07816 3.13408 -1.03256 0.99438 0.98820 3.10475 -1.15149 -1.06528 1.05128 3.07822 3.13191 1.00146 -1.02312 1.01988 -1.11057 -3.13514 -1.00788 -3.13832 1.12028 3.13260 1.00206 -1.02243 1.02047 -1.11006 -3.13456 -1.00728 -3.13781 1.12088 3.13005 -1.02304 1.00039 -1.02277 1.10733 3.13076 0.99981 3.12992 -1.12984 3.13014 1.00052 -1.02295 -1.02261 3.13096 1.10748 0.99994 -1.12968 3.13003 0.00956 2.11482 -2.09447 -3.11798 -1.01272 1.06118 0.00997 2.11525 -2.09405 -3.11849 -1.01321 1.06068 -3.13806 -1.00681 1.01346 1.01382 -3.13811 -1.11785 -1.00620 1.12505 -3.13787 -3.13778 -1.00652 1.01370 -1.00595 1.12531 -3.13765 1.01407 -3.13786 -1.11764 -1.04399 3.14149 1.04334 3.11163 1.01393 -1.08422 1.08361 -1.01409 -3.11224 -1.04413 3.14137 1.04323 3.11150 1.01382 -1.08433 1.08349 -1.01420 -3.11234 0.00008 0.00008 0.00001 -0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00001 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-0.00004 -0.00012 0.00003 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00005 0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00009 -0.00001 0.00000 0.00000 0.00006 0.00005 -0.00010 0.00000 0.00000 0.00000 0.00006 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00003 -0.00007 0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00007 -0.00033 -0.00001 0.00012 0.00019 0.00011 -0.00007 -0.00028 -0.00006 0.00010 0.00021 0.00011 -0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00004 -0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00004 0.00045 0.00042 0.00017 0.00015 -0.00076 -0.00076 -0.00072 -0.00046 -0.00046 -0.00043 -0.00073 0.00071 -0.00103 0.00040 0.00050 0.00053 0.00005 0.00007 -0.00081 -0.00079 -0.00077 -0.00034 -0.00031 -0.00029 0.00121 -0.00017 0.00072 -0.00066 0.00041 0.00024 0.00044 0.00041 0.00024 0.00044 0.00037 0.00019 0.00043 0.00034 0.00017 0.00040 0.00015 0.00018 0.00015 0.00015 0.00018 0.00015 -0.00003 0.00000 -0.00003 0.00023 0.00027 0.00023 0.00025 0.00028 0.00024 0.00009 0.00013 0.00009 -0.00013 -0.00019 -0.00014 -0.00017 -0.00024 -0.00018 -0.00014 -0.00021 -0.00015 0.00004 -0.00002 0.00003 -0.00001 -0.00007 -0.00002 0.00004 -0.00003 0.00003 -0.00067 -0.00067 -0.00066 -0.00060 -0.00060 -0.00059 -0.00069 -0.00069 -0.00068 -0.00058 -0.00058 -0.00057 -0.00052 -0.00052 -0.00051 -0.00060 -0.00061 -0.00059 -0.00029 -0.00032 -0.00029 -0.00030 -0.00032 -0.00029 -0.00029 -0.00031 -0.00028 -0.00023 -0.00022 -0.00025 -0.00024 -0.00023 -0.00026 -0.00023 -0.00022 -0.00025 0.00006 -0.00004 -0.00013 -0.00144 -0.00154 -0.00163 -0.00150 -0.00159 -0.00168 -0.00005 -0.00014 -0.00023 -0.00026 -0.00027 -0.00024 -0.00022 -0.00024 -0.00021 -0.00026 -0.00027 -0.00025 -0.00023 -0.00024 -0.00022 -0.00023 -0.00024 -0.00022 -0.00020 -0.00021 -0.00019 -0.00013 -0.00014 -0.00016 -0.00010 -0.00012 -0.00013 -0.00015 -0.00017 -0.00018 -0.00011 -0.00013 -0.00014 -0.00009 -0.00010 -0.00012 -0.00014 -0.00015 -0.00017 2.40041 2.40040 2.68807 2.86908 2.64101 2.68808 2.86905 2.64102 2.79149 1.94839 2.79145 1.94839 2.91039 2.08972 2.91044 2.08970 2.92070 2.10156 2.08761 2.92068 2.10156 2.08762 2.91972 2.09627 2.09377 2.91974 2.09626 2.09377 2.92007 2.09731 2.09889 2.92005 2.09730 2.09890 2.87314 2.87313 2.92128 2.09758 2.09834 2.92130 2.09833 2.09758 2.91779 2.09645 2.09594 2.91778 2.09645 2.09594 2.07940 2.08550 2.08615 2.07941 2.08551 2.08614 2.09079 2.08921 2.09109 2.09079 2.08921 2.09109 2.04805 2.11654 2.09069 2.04802 2.11654 2.09073 1.97932 1.94976 1.97148 1.97921 1.94970 1.97140 1.88979 1.95875 1.86019 1.92838 1.91802 1.90737 1.88980 1.95860 1.86020 1.92838 1.91806 1.90746 1.97550 1.90947 1.86713 1.92533 1.91448 1.86806 1.97574 1.90938 1.86708 1.92523 1.91453 1.86799 1.96499 1.89901 1.91992 1.90688 1.91355 1.85620 1.96483 1.89916 1.91993 1.90691 1.91356 1.85617 1.97346 1.90819 1.90950 1.90834 1.90583 1.85475 1.97357 1.90817 1.90943 1.90837 1.90580 1.85472 2.08033 2.15692 2.04586 2.08034 2.15694 2.04582 1.97752 1.90809 1.90905 1.90596 1.90508 1.85408 1.97744 1.90906 1.90817 1.90508 1.90595 1.85408 1.97107 1.90527 1.90505 1.91187 1.91232 1.85461 1.97112 1.90524 1.90503 1.91186 1.91233 1.85460 1.88676 1.94049 1.93945 1.91676 1.91650 1.86407 1.88678 1.94055 1.93937 1.91675 1.91651 1.86407 1.93700 1.94664 1.93710 1.88107 1.87786 1.88137 1.93703 1.94661 1.93711 1.88106 1.87786 1.88138 0.97466 -1.27751 -1.91470 2.11631 -0.17056 1.96257 -2.23321 2.72269 -1.42735 0.66004 3.01865 -0.13492 0.13535 -3.01822 0.97503 -1.27687 -1.91435 2.11694 -0.17092 1.96213 -2.23362 2.72236 -1.42778 0.65965 3.01999 -0.13552 0.13667 -3.01884 -0.76177 -2.91320 1.26369 1.47928 -0.67216 -2.77845 -0.76210 -2.91370 1.26333 1.47868 -0.67293 -2.77908 3.00789 -1.12059 0.89718 -1.16424 0.99047 3.00824 0.94826 3.10296 -1.16245 3.00940 -1.11911 0.89851 -1.16281 0.99186 3.00949 0.94979 3.10447 -1.16109 3.13410 -1.03264 0.99430 0.98815 3.10460 -1.15165 -1.06538 1.05107 3.07800 3.13412 -1.03258 0.99442 0.98819 3.10468 -1.15152 -1.06524 1.05125 3.07824 3.13124 1.00079 -1.02378 1.01928 -1.11116 -3.13573 -1.00857 -3.13901 1.11960 3.13202 1.00148 -1.02300 1.01996 -1.11058 -3.13506 -1.00788 -3.13842 1.12029 3.12975 -1.02335 1.00010 -1.02307 1.10701 3.13047 0.99953 3.12961 -1.13012 3.12991 1.00030 -1.02320 -1.02285 3.13073 1.10722 0.99971 -1.12990 3.12978 0.00962 2.11478 -2.09460 -3.11942 -1.01426 1.05955 0.00846 2.11366 -2.09573 -3.11855 -1.01335 1.06045 -3.13831 -1.00707 1.01321 1.01360 -3.13835 -1.11806 -1.00645 1.12479 -3.13811 -3.13801 -1.00676 1.01349 -1.00618 1.12506 -3.13787 1.01387 -3.13807 -1.11782 -1.04412 3.14135 1.04318 3.11153 1.01382 -1.08435 1.08345 -1.01426 -3.11243 -1.04424 3.14124 1.04308 3.11142 1.01371 -1.08444 1.08335 -1.01435 -3.11251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.006885 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533187e-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 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 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 15 16 5 7 15 6 8 16 8 31 7 32 9 25 10 26 11 27 28 12 29 30 13 33 34 14 35 36 17 37 38 18 39 40 21 22 19 41 42 20 43 44 23 45 46 24 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.2702 1.2702 1.4225 1.5184 1.3976 1.4225 1.5183 1.3976 1.4771 1.0311 1.4771 1.0311 1.5401 1.1058 1.5401 1.1058 1.5456 1.1121 1.1047 1.5456 1.1121 1.1047 1.5451 1.1093 1.108 1.5451 1.1093 1.108 1.5452 1.1098 1.1107 1.5452 1.1098 1.1107 1.5203 1.5203 1.5459 1.11 1.1104 1.5459 1.1104 1.11 1.544 1.1094 1.1091 1.544 1.1094 1.1091 1.1004 1.1036 1.104 1.1004 1.1036 1.104 1.1064 1.1056 1.1065 1.1064 1.1056 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A108 A109 A110 A111 A112 A113 A114 5 5 7 6 6 8 3 3 8 4 4 7 3 3 3 6 6 9 4 4 4 5 5 10 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 17 17 37 12 12 12 18 18 39 1 1 3 2 2 4 13 13 13 19 19 41 14 14 14 20 20 43 17 17 17 23 23 45 18 18 18 24 24 47 15 15 15 49 49 50 16 16 16 52 52 53 19 19 19 55 55 56 20 20 20 58 58 59 3 3 3 4 4 4 5 5 5 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 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 15 15 8 16 16 8 31 31 7 32 32 6 9 25 9 25 25 5 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 3 21 21 4 22 22 19 41 42 41 42 42 20 43 44 43 44 44 23 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 117.3409 121.2642 119.7922 117.3387 121.2627 119.7939 113.4138 111.7114 112.9533 113.4084 111.707 112.9499 108.2813 112.2157 106.5754 110.492 109.8971 109.2913 108.2821 112.2081 106.577 110.4903 109.8993 109.2962 113.1864 109.403 106.9804 110.3137 109.6912 107.033 113.1982 109.3983 106.9774 110.3083 109.695 107.0297 112.5906 108.8059 110.0036 109.2563 109.6349 106.3497 112.5822 108.8138 110.004 109.2579 109.6351 106.3484 113.0689 109.3324 109.4075 109.3403 109.1959 106.2687 113.0751 109.3313 109.4037 109.3417 109.1947 106.267 119.1981 123.5795 117.2176 119.1987 123.581 117.2161 113.3044 109.3265 109.3797 109.2032 109.1532 106.2295 113.3004 109.3806 109.3306 109.1531 109.2026 106.2296 112.9342 109.1653 109.1524 109.5415 109.5677 106.2591 112.9367 109.1638 109.1516 109.5413 109.5683 106.2584 108.1077 111.201 111.1225 109.815 109.7966 106.7972 108.1085 111.2012 111.1213 109.8157 109.7961 106.7972 110.9836 111.5364 110.9885 107.7747 107.5935 107.7926 110.9852 111.5351 110.9887 107.7741 107.5935 107.7927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 15 5 5 5 15 15 15 5 5 7 7 8 8 16 16 6 6 6 16 16 16 6 6 8 8 3 3 3 31 31 31 4 4 4 32 32 32 3 3 3 6 6 6 25 25 25 4 4 4 5 5 5 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 1 1 1 3 3 3 2 2 2 4 4 4 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 5 5 5 7 7 7 7 7 7 15 15 15 15 6 6 6 6 8 8 8 8 8 8 16 16 16 16 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 8 31 8 31 6 9 25 6 9 25 1 21 1 21 7 32 7 32 5 10 26 5 10 26 2 22 2 22 4 10 26 4 10 26 3 9 25 3 9 25 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 49 50 51 49 50 51 52 53 54 52 53 54 23 45 46 23 45 46 23 45 46 24 47 48 24 47 48 24 47 48 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 55.8183 -73.2204 -109.714 121.2473 -9.7291 112.4908 -127.9122 156.0254 -81.7547 37.8422 172.9977 -7.7707 7.8141 -172.9543 55.8363 -73.1891 -109.6871 121.2875 -9.7463 112.467 -127.9333 155.9989 -81.7878 37.8119 172.9633 -7.7549 7.7895 -172.9287 -43.6698 -166.9276 72.3791 84.7326 -38.5252 -159.2185 -43.686 -166.954 72.3593 84.7023 -38.5656 -159.2523 172.3307 -64.2154 51.3962 -66.7146 56.7393 172.3509 54.3329 177.7868 -66.6016 172.4123 -64.1359 51.4679 -66.6384 56.8134 172.4172 54.414 177.8658 -66.5304 179.5779 -59.1546 56.9772 56.6266 177.8941 -65.9741 -61.0338 60.2337 176.3654 179.5694 -59.1611 56.9739 56.6197 177.8892 -65.9758 -61.0358 60.2338 176.3688 179.4451 57.3795 -58.6202 58.4348 -63.6308 -179.6305 -57.7472 -179.8128 64.1875 179.4847 57.414 -58.5808 58.4688 -63.6019 -179.5968 -57.7127 -179.7834 64.2217 179.3385 -58.6156 57.3181 -58.6004 63.4456 179.3793 57.2852 179.3311 -64.7352 179.3439 57.3258 -58.6108 -58.5912 179.3907 63.4541 57.2923 -64.7258 179.3376 0.5479 121.1704 -120.0042 -178.647 -58.0244 60.8009 0.571 121.195 -119.9803 -178.6765 -58.0525 60.7722 -179.7974 -57.6858 58.0668 58.0879 -179.8005 -64.0479 -57.6508 64.4608 -179.7866 -179.7814 -57.6695 58.0809 -57.6365 64.4754 -179.7742 58.1019 -179.7863 -64.0358 -59.8164 179.9943 59.7791 178.2834 58.0941 -62.1211 62.086 -58.1032 -178.3185 -59.8242 179.9871 59.7724 178.276 58.0873 -62.1273 62.0793 -58.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 0.0000 -0.0106 -4.3831 4.3831 -150.4624 -155.5917 -155.3574 -10.4736 0.0252 0.0006 3.3415 -1.7879 -1.5536 -10.4736 0.0252 0.0006 -0.0085 0.0273 44.7365 -0.1631 0.0521 20.5193 0.1582 0.0964 2.7420 -33.4777 -18195.8887 -2271.5769 -1942.1065 214.9703 -0.5644 -47.0634 -0.0089 0.4378 0.7986 -3442.7081 -3327.4160 -758.3566 0.2780 -0.2243 -67.1369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,15,16,7,8,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,23.1,24.1/rA:60O1O1NNNNCCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s7;s8;s9;s10;s11;s12;s1s3;s2s4;s13;s14;s17;s18;s15;s16;s19;s20;s7;s8;s9;s9;s10;s10;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342351 0.0714945 0.0697804 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= 277 277 277 279 279 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 23436 NPrTT= 116052 LenC2= 17797 LenP2D= 52692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.25D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 276 277 277 278 278 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1074.79433470576 -1074.68475027988 0.109584425878 -1075.25044551266 -0.565695232779 -1075.20281152740 0.047633985259 -1075.41967498750 -0.216863460103 -1075.49354724616 -0.073872258653 -1075.49449319531 -0.000945949156 -1075.49483457953 -0.000341384211 -1075.49483776147 -0.000003181947 -1075.49462791990 0.000209841571 -1075.49463560399 -0.000007684086 -1075.49463419509 0.000001408900 -1075.49463576277 -0.000001567681 -1075.49463581130 -0.000000048532 -1075.49463581178 -0.000000000480 -1075.49463581177 0.000000000010 -1075.49463581182 -0.000000000046 -1075.49463581 17 1.070664321580e+03 -6.775384167916e+03 2.493453416796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314446 IEndB= 314446 NGot= 939524096 MDV= 939323947 LenX= 939323947 LenY= 939226162 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01799346e-05 -4.16125619e-03 -1.72444171e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 7 7 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 1 1 1 1 1 1 1 1 -0.059167073 -0.013645820 0.042022053 0.059167694 0.013845241 0.041957276 0.006983391 -0.004624686 0.021426874 -0.006992459 0.004724178 0.021403528 0.002249642 0.019089582 -0.014618662 -0.002243946 -0.019157099 -0.014527560 -0.004566393 -0.000722709 0.002484575 0.004557306 0.000735449 0.002485954 -0.003476222 -0.001484695 0.010966963 0.003488775 0.001536095 0.010957834 -0.000080213 -0.000795984 -0.002752346 0.000071444 0.000787291 -0.002756896 -0.000389933 0.003866834 0.004072394 0.000399185 -0.003850493 0.004089722 0.031786464 0.022902532 -0.044396940 -0.031789479 -0.023109361 -0.044283722 -0.000782092 -0.004771032 -0.003067496 0.000772582 0.004757899 -0.003090254 -0.001077690 0.000249243 0.000013076 0.001081921 -0.000253370 0.000014058 0.016615903 -0.007928962 0.001745812 -0.016615223 0.007934283 0.001701570 -0.005540269 -0.001062009 -0.002833587 0.005536846 0.001046510 -0.002839327 0.003869333 -0.003919346 -0.011872458 -0.003871088 0.003865760 -0.011890307 0.003705728 0.002566823 -0.002547011 0.002108967 0.005784752 0.000642667 -0.003707843 -0.002576976 -0.002534197 -0.002106751 -0.005780001 0.000670487 0.005078287 0.001376999 0.001704178 -0.005072333 -0.001373803 0.001707867 -0.000006300 -0.001525027 0.000468586 0.000129278 -0.000196238 -0.000901292 0.000009624 0.001526062 0.000461715 -0.000131198 0.000192765 -0.000901221 -0.000515022 -0.000637387 0.001323266 0.000752594 0.001085216 -0.002064947 0.000514742 0.000644132 0.001319950 -0.000756142 -0.001094520 -0.002058772 -0.000563648 -0.001125231 0.001468495 0.000782155 0.001296904 -0.001746402 -0.000780074 -0.001304346 -0.001739361 0.000566784 0.001131513 0.001462523 0.001265740 0.000549859 -0.000782340 0.000476874 -0.000534262 0.001179327 -0.001267506 -0.000552869 -0.000779085 -0.000476981 0.000540824 0.001177040 -0.004102509 0.001187298 0.000945469 0.000006046 0.000564026 -0.002865087 0.001248153 0.002058158 -0.000568019 0.004102005 -0.001181341 0.000951952 -0.000004663 -0.000581899 -0.002862743 -0.001246825 -0.002059644 -0.000555409 -0.001559808 0.000135496 0.006537494 -0.005654790 -0.001863424 -0.003702961 0.002262270 0.006133177 -0.002340056 0.001562100 -0.000104057 0.006537596 0.005654874 0.001846524 -0.003711730 -0.002262234 -0.006144833 -0.002310110 0.059167694 0.011134332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.51396456391 -1075.51397646339 -0.000011899476 -1075.51397643362 0.000000029772 -1075.51397651649 -0.000000082868 -1075.51397652021 -0.000000003722 -1075.51397652113 -0.000000000924 -1075.51397652127 -0.000000000142 -1075.51397652129 -0.000000000018 -1075.51397652 8 1.070005338685e+03 -6.741444676024e+03 2.476720632018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314446 IEndB= 314446 NGot= 939524096 MDV= 939323947 LenX= 939323947 LenY= 939226162 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732908 -18.732907 -14.055345 -14.055343 -14.045725 -14.045712 -10.000142 -10.000140 -9.977470 -9.977462 -9.904971 -9.904956 -9.895406 -9.895387 -9.894765 -9.894764 -9.891591 -9.891576 -9.889442 -9.889431 -9.888309 -9.888295 -9.880170 -9.880160 -0.975246 -0.950300 -0.926749 -0.890335 -0.809259 -0.746485 -0.730596 -0.728143 -0.706830 -0.696125 -0.674220 -0.674160 -0.656195 -0.643002 -0.612950 -0.598291 -0.571083 -0.561523 -0.531329 -0.527886 -0.526337 -0.525033 -0.514123 -0.512803 -0.491447 -0.475507 -0.442916 -0.436878 -0.425309 -0.423141 -0.414720 -0.413092 -0.398624 -0.397399 -0.393471 -0.387180 -0.381285 -0.381039 -0.370651 -0.367804 -0.359108 -0.359063 -0.351026 -0.349044 -0.345560 -0.345300 -0.338969 -0.336561 -0.335178 -0.328832 -0.315696 -0.313754 -0.307093 -0.302861 -0.302252 -0.301296 -0.286187 -0.285699 -0.283571 -0.283457 -0.275668 -0.275622 -0.274707 -0.274623 -0.242813 -0.230930 -0.215288 -0.214923 -0.202782 -0.191834 -0.026967 -0.023984 0.017129 0.058949 0.065634 0.071762 0.084165 0.085039 0.087235 0.091184 0.091262 0.097013 0.099130 0.108486 0.110505 0.112948 0.115670 0.118973 0.127138 0.129730 0.132644 0.134021 0.144010 0.145998 0.146202 0.150408 0.154414 0.155914 0.158977 0.161326 0.163361 0.167658 0.171848 0.172524 0.175140 0.175436 0.178787 0.179215 0.184559 0.186595 0.188120 0.191630 0.192634 0.192976 0.196262 0.199907 0.207254 0.210300 0.213489 0.219915 0.225498 0.228689 0.233228 0.237637 0.237691 0.241219 0.243776 0.246886 0.256790 0.262185 0.262511 0.263581 0.272140 0.272809 0.276859 0.277569 0.286504 0.290927 0.292370 0.294510 0.301819 0.303669 0.305155 0.307316 0.308757 0.317105 0.327046 0.333330 0.343906 0.351715 0.357545 0.357625 0.358238 0.362385 0.371785 0.381601 0.384448 0.391662 0.405697 0.411607 0.416659 0.422902 0.428125 0.435705 0.444067 0.445860 0.452734 0.472503 0.480417 0.480429 0.485223 0.489885 0.489997 0.497813 0.498814 0.500778 0.507427 0.508949 0.513371 0.524912 0.549242 0.553218 0.563879 0.585969 0.596685 0.615803 0.620866 0.634382 0.682667 0.685795 0.693801 0.698563 0.701567 0.747254 0.757421 0.777286 0.779989 0.783639 0.806856 0.819842 0.841860 0.847383 0.848468 0.867423 0.869209 0.890485 0.897190 0.897836 0.905408 0.909465 0.927434 0.940829 0.952330 0.962439 0.971722 0.984330 0.985881 0.991798 0.995567 1.006795 1.009052 1.022456 1.022993 1.038059 1.051645 1.057795 1.070523 1.074457 1.083264 1.083977 1.085698 1.095884 1.098960 1.102451 1.119217 1.123174 1.123450 1.141210 1.157415 1.162493 1.163422 1.169842 1.171585 1.171619 1.185660 1.197672 1.215314 1.252067 1.263414 1.266187 1.280608 1.292141 1.299207 1.341799 1.363018 1.390805 1.443445 1.455294 1.504153 1.565023 1.598748 1.644930 1.688822 1.703517 22.404631 22.405079 22.481419 22.494004 22.546989 22.557700 22.589044 22.594752 22.623822 22.624768 22.627348 22.631261 22.659570 22.660081 22.679906 22.680680 22.688273 22.692792 31.454767 31.479926 31.504990 31.528993 41.556841 41.556909 29.117704 29.117704 22.046376 22.046379 22.047685 22.048865 15.958169 15.958334 15.958787 15.959583 15.956401 15.956412 15.957914 15.957914 15.954952 15.955063 15.958113 15.958113 15.958961 15.958961 15.958234 15.958235 15.957717 15.957717 1.929242 2.389595 2.452049 2.258801 1.849716 1.826482 1.562870 1.364869 1.445213 1.467219 1.509329 1.453404 1.463541 1.471295 1.515813 1.576732 1.411832 1.511067 1.291731 1.655939 1.550394 1.335838 1.208807 1.249151 1.436905 1.562840 1.212312 1.183334 1.123628 0.940906 1.606575 1.243452 1.176774 1.056337 1.084989 1.125367 1.055487 1.058124 1.095074 1.167799 1.284352 1.388717 1.070656 1.109606 1.237521 1.466662 1.651281 1.965313 1.154617 1.335966 1.223982 1.233887 1.327537 1.333430 1.254525 1.276487 1.068668 1.099285 1.196633 1.193389 1.037534 1.027008 1.474787 1.463613 1.927327 1.996468 2.049738 2.006447 2.368241 2.233869 2.129084 2.154044 1.692238 1.967882 1.525946 1.016548 1.060870 1.272976 1.124266 1.309957 1.233862 1.143104 1.427206 1.209053 1.468296 1.208599 1.491546 1.188783 1.336567 1.747761 1.379981 1.134790 1.118672 1.249819 1.074700 1.215348 0.943925 1.025194 1.237037 1.233957 1.259117 1.321466 1.188065 1.353512 1.400091 1.404848 0.895368 0.927681 1.422200 1.363853 1.149556 1.104645 1.156483 1.217832 1.578136 1.499948 1.243179 1.351550 1.477490 1.500289 1.658507 1.556141 1.463835 1.594460 1.555796 1.498687 1.273339 1.664270 1.881681 1.796696 1.495368 1.676648 1.612697 1.451411 1.245206 1.279544 1.418438 1.458890 1.674785 1.440362 1.541931 1.346602 1.106488 1.667523 1.888486 1.291331 1.624431 1.434804 1.573683 1.699949 1.712394 1.735466 1.792602 1.725711 1.484175 1.594414 1.588199 1.908031 2.601354 1.766879 2.303115 2.326295 2.757844 2.359133 2.393312 2.213876 1.644129 2.018568 2.026014 2.602260 2.647542 2.645125 1.983092 2.345984 2.415957 2.829688 2.533700 1.981672 1.775213 2.003284 2.134832 2.184669 1.993528 2.068063 1.715435 1.998701 2.293240 2.232557 2.395532 2.005148 2.267859 2.194619 2.346999 2.085006 2.574563 2.452927 2.721806 2.399705 2.717272 2.482079 2.546598 2.995536 3.017588 2.764976 2.723336 2.896510 3.035625 2.791839 2.795386 3.009674 2.842700 2.845706 3.035219 3.019341 2.927616 2.886125 2.928647 2.909696 2.928030 2.768044 2.635833 3.002304 2.963667 2.933993 2.837819 2.947537 2.808895 2.530190 2.570389 2.577877 2.564992 2.673260 2.605390 2.670615 2.625886 2.690368 2.647994 2.701051 2.617576 2.678283 2.609606 2.595134 2.569938 2.627312 2.592431 2.587736 2.688943 2.980285 2.895633 2.684916 2.857483 2.733913 2.797977 2.820257 3.491540 2.981190 3.170399 3.867302 3.100936 3.268505 3.750155 4.407192 4.875406 4.585029 57.405799 57.406593 57.415533 57.417024 57.414601 57.414633 57.410682 57.408702 57.386906 57.391047 57.400835 57.395514 57.384318 57.384541 57.377494 57.376144 57.373271 57.375974 80.092423 80.086363 80.054280 80.051929 105.845429 105.845461 1.070005338685D+03 PT8607.300S 2018-02-24T02:51:37.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13242 0.85927 0.96820 0.84360 1.11137 1.19682 1.10947 0.25776 0.41105 0.34605 1.13242 0.85927 0.96820 0.84360 1.11137 1.19799 1.10831 0.25776 0.41117 0.34593 1.15935 0.83087 0.82909 0.74038 0.89544 1.02320 1.10306 0.10878 0.21688 0.27146 1.15935 0.83087 0.82909 0.74038 0.89544 1.02208 1.10418 0.10879 0.21534 0.27302 1.15949 0.83072 0.84329 0.83589 0.97351 1.05501 0.96715 0.23554 0.25713 0.13806 1.15949 0.83072 0.84329 0.83589 0.97351 1.05557 0.96657 0.23555 0.25744 0.13776 1.17448 0.81399 0.73836 0.58918 0.82877 0.75063 0.95008 0.02960 0.02021 0.22223 1.17448 0.81399 0.73836 0.58918 0.82877 0.75021 0.95050 0.02960 0.01953 0.22290 1.17428 0.81411 0.72473 0.62405 0.86602 0.91128 0.89149 0.06195 0.21122 0.15939 1.17428 0.81411 0.72473 0.62404 0.86602 0.91152 0.89125 0.06194 0.21173 0.15887 1.17427 0.81421 0.72264 0.61604 0.86676 0.89467 0.90610 0.04636 0.14895 0.17545 1.17427 0.81421 0.72264 0.61604 0.86676 0.89482 0.90596 0.04636 0.14928 0.17512 1.17429 0.81421 0.72377 0.61469 0.87251 0.89173 0.89841 0.06407 0.15496 0.17397 1.17429 0.81421 0.72377 0.61469 0.87251 0.89188 0.89826 0.06407 0.15517 0.17375 1.17456 0.81408 0.80146 0.21293 0.89725 0.82159 0.77033 0.04780 0.09574 0.11584 1.17456 0.81408 0.80146 0.21293 0.89725 0.82205 0.76987 0.04780 0.09537 0.11619 1.17430 0.81422 0.72528 0.60595 0.87099 0.88800 0.90113 0.06089 0.15274 0.16861 1.17430 0.81422 0.72528 0.60596 0.87098 0.88814 0.90099 0.06089 0.15297 0.16838 1.17429 0.81427 0.72488 0.59928 0.86751 0.89191 0.90104 0.06255 0.15030 0.17355 1.17429 0.81427 0.72488 0.59928 0.86751 0.89204 0.90091 0.06255 0.15047 0.17338 1.17415 0.81428 0.72650 0.70675 0.90268 0.91243 0.94014 0.17297 0.20066 0.22169 1.17415 0.81428 0.72650 0.70675 0.90268 0.91243 0.94014 0.17298 0.20067 0.22168 1.17423 0.81433 0.72641 0.67305 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13252 0.85920 0.97090 0.86716 1.09062 1.20303 1.08387 0.28076 0.42648 0.36789 1.13252 0.85920 0.97090 0.86715 1.09081 1.20397 1.08274 0.28097 0.42651 0.36765 1.15928 0.83097 0.82483 0.71312 0.90154 1.03341 1.10726 0.11644 0.20359 0.26587 1.15928 0.83097 0.82484 0.71308 0.90173 1.03224 1.10824 0.11667 0.20193 0.26730 1.15937 0.83088 0.83352 0.80895 0.98468 1.07769 0.96094 0.25286 0.26574 0.13465 1.15938 0.83088 0.83354 0.80896 0.98489 1.07825 0.96014 0.25298 0.26605 0.13411 1.17445 0.81398 0.74148 0.56499 0.82985 0.75240 0.96143 0.00871 0.01591 0.22161 1.17445 0.81398 0.74147 0.56504 0.82983 0.75189 0.96196 0.00869 0.01526 0.22237 1.17428 0.81413 0.72455 0.62974 0.86187 0.91835 0.88738 0.06592 0.21095 0.14663 1.17428 0.81413 0.72455 0.62972 0.86187 0.91859 0.88714 0.06591 0.21136 0.14617 1.17429 0.81422 0.72280 0.62165 0.85907 0.89410 0.90504 0.04793 0.15420 0.16611 1.17429 0.81422 0.72280 0.62166 0.85909 0.89421 0.90491 0.04801 0.15435 0.16594 1.17431 0.81422 0.72343 0.62166 0.86587 0.89269 0.89397 0.06531 0.15780 0.16643 1.17431 0.81422 0.72343 0.62166 0.86590 0.89280 0.89383 0.06535 0.15793 0.16624 1.17461 0.81414 0.79895 0.23635 0.88843 0.81640 0.76023 0.04885 0.10648 0.12830 1.17461 0.81414 0.79895 0.23633 0.88838 0.81683 0.75983 0.04895 0.10617 0.12853 1.17432 0.81424 0.72482 0.61278 0.86468 0.88764 0.89772 0.06173 0.15532 0.16267 1.17432 0.81424 0.72482 0.61278 0.86471 0.88773 0.89761 0.06183 0.15544 0.16249 1.17431 0.81428 0.72449 0.60724 0.86089 0.89155 0.89664 0.06387 0.15468 0.16872 1.17431 0.81428 0.72448 0.60724 0.86093 0.89164 0.89652 0.06396 0.15473 0.16857 1.17419 0.81429 0.72653 0.70967 0.89033 0.91113 0.93629 0.16690 0.20447 0.21532 1.17419 0.81429 0.72653 0.70968 0.89026 0.91119 0.93631 0.16686 0.20449 0.21533 1.17426 0.81436 0.72494 0.68450 0.88370 0.89863 0.91671 0.16870 0.19800 0.23160 1.17426 0.81436 0.72494 0.68451 0.88373 0.89861 0.91670 0.16877 0.19796 0.23157 0.51266 0.21149 0.51266 0.21139 0.51229 0.30533 0.50902 0.22766 0.51228 0.30535 0.50903 0.22764 0.50113 0.22223 0.50114 0.22226 0.51280 0.28370 0.51372 0.27732 0.51280 0.28365 0.51372 0.27737 0.51326 0.28868 0.51386 0.29886 0.51326 0.28865 0.51386 0.29888 0.51335 0.29322 0.51353 0.29920 0.51354 0.29921 0.51335 0.29321 0.51425 0.29230 0.51405 0.28818 0.51425 0.29230 0.51405 0.28817 0.50619 0.24587 0.50513 0.26007 0.50471 0.25112 0.50619 0.24587 0.50513 0.26006 0.50471 0.25112 0.51085 0.27766 0.51133 0.27247 0.51093 0.28002 0.51085 0.27766 0.51132 0.27247 0.51093 0.28003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O N N 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 H H H H H H H H -0.282432 -0.282419 -0.156314 -0.156281 -0.309283 -0.309171 -0.084825 -0.084954 -0.433794 -0.433709 -0.359408 -0.359472 -0.375693 -0.375667 0.227271 0.227280 -0.355923 -0.355961 -0.356679 -0.356658 -0.749117 -0.749118 -0.695414 -0.695419 0.275853 0.275949 0.182378 0.263322 0.182366 0.263328 0.276633 0.276599 0.203508 0.208957 0.203550 0.208904 0.198061 0.187277 0.198090 0.187258 0.193422 0.187262 0.187258 0.193436 0.193458 0.197766 0.193451 0.197773 0.247935 0.234805 0.244163 0.247935 0.234815 0.244165 0.211493 0.216200 0.209046 0.211495 0.216202 0.209044 0.00000 1.35167801e-03 -5.11017106e-03 -2.00539141e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0034 -0.0130 -5.0972 5.0972 -148.5784 -159.8381 -156.9065 -11.8466 0.0287 -0.0016 6.5292 -4.7304 -1.7988 -11.8466 0.0287 -0.0016 0.0715 -0.1131 36.9467 -0.1733 0.0528 12.5686 0.1689 0.0835 -9.1808 -35.0868 -18412.9509 -2372.9038 -2038.7397 209.4651 -0.3093 -69.5270 -0.3889 0.5777 0.5157 -3537.2537 -3404.6517 -802.1752 0.2576 -0.2110 -78.5492 0 -1075.5139765 4.199E-9 1.996E-5 4.8543321,-3.5169575,-1.3373746,-8.807678,0.0213287,-0.0011718 C01 [X(C18H36N4O2)] 0.0013517 -0.0051102 -2.0053914 @ -0.000070934 0.000001837 0.000042149 0.000083174 0.000024555 0.000009497 -0.000023853 0.000046060 0.000023373 0.000030706 -0.000034509 0.000008513 0.000009387 -0.000017844 -0.000036340 -0.000008261 0.000023954 -0.000046290 0.000023594 -0.000064770 0.000030699 -0.000022631 0.000063629 0.000029657 -0.000022037 0.000020675 0.000010910 0.000022017 -0.000022006 0.000012549 0.000009177 0.000004450 -0.000003323 -0.000009356 -0.000002464 -0.000002878 -0.000002263 -0.000000344 0.000002902 0.000002338 0.000000395 0.000002427 0.000032066 -0.000003449 -0.000087173 -0.000060327 -0.000058056 -0.000008640 0.000002226 0.000000463 0.000000135 -0.000001927 -0.000000634 0.000000327 0.000001558 -0.000005608 -0.000005141 -0.000001639 0.000005522 -0.000004931 0.000070419 -0.000018097 0.000051473 -0.000062454 0.000033668 0.000030483 -0.000010741 0.000002890 -0.000002833 0.000010853 -0.000003204 -0.000002470 -0.000001642 0.000002278 -0.000006584 -0.000000755 -0.000000560 -0.000006881 0.000001987 -0.000002370 -0.000011378 0.000000163 -0.000003588 0.000000760 -0.000002146 0.000002730 -0.000011175 0.000001301 0.000005077 -0.000000098 -0.000004638 -0.000001337 0.000014745 0.000002719 -0.000001267 0.000014752 -0.000001962 -0.000000554 0.000002728 0.000003550 -0.000004353 -0.000000668 0.000001452 -0.000000182 0.000002770 -0.000003149 0.000004392 -0.000000218 0.000000994 -0.000002182 0.000002133 0.000000251 0.000002203 -0.000002698 -0.000000850 0.000002141 0.000002291 -0.000000174 -0.000002418 -0.000002620 -0.000000591 -0.000001050 0.000002270 0.000001142 0.000001804 -0.000001864 -0.000001059 -0.000001924 -0.000001571 0.000000460 0.000001023 0.000002508 0.000001095 0.000002447 -0.000000799 0.000000294 0.000000379 0.000002934 -0.000001060 -0.000002860 -0.000000566 -0.000000206 -0.000000597 0.000002999 -0.000013604 0.000012918 -0.000003888 -0.000020695 0.000006678 -0.000015014 -0.000005381 0.000004810 -0.000011323 0.000014177 -0.000011287 -0.000005854 0.000016275 -0.000001709 -0.000015948 0.000010860 -0.000007117 -0.000014004 0.000001441 0.000000556 0.000005368 0.000003011 -0.000002480 -0.000002702 0.000003537 0.000005371 0.000000363 -0.000001486 -0.000000628 0.000005772 -0.000002928 0.000002145 -0.000002384 -0.000003472 -0.000005601 0.000000763 304.2181999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,15,16,7,8,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,23.1,24.1/rA:60O1O1NNNNCCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s7;s8;s9;s10;s11;s12;s1s3;s2s4;s13;s14;s17;s18;s15;s16;s19;s20;s7;s8;s9;s9;s10;s10;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000256497 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C18H36N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,15,16,7,8,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,23.1,24.1/rA:60O1O1NNNNCCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s7;s8;s9;s10;s11;s12;s1s3;s2s4;s13;s14;s17;s18;s15;s16;s19;s20;s7;s8;s9;s9;s10;s10;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16413.inp" -scrdir="/scratch/" chk=000256497-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 000256497 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 16 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000085 0.000019 0.022746 0.006368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.863998e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2119.2047892281 312 720 312 94 94 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 60 60 60 1.00e+00 60 T C18H36N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,15,16,7,8,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,23.1,24.1/rA:60O1O1NNNNCCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s7;s8;s9;s10;s11;s12;s1s3;s2s4;s13;s14;s17;s18;s15;s16;s19;s20;s7;s8;s9;s9;s10;s10;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342351 0.0714945 0.0697804 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= 23436 NPrTT= 116052 LenC2= 17797 LenP2D= 52692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.25D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 276 277 277 278 278 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1074.81319437924 -1074.46797379571 0.345220583537 -1075.21847287020 -0.750499074494 -1075.30464393221 -0.086171062010 -1075.48255381273 -0.177909880517 -1075.51185090723 -0.029297094506 -1075.51405780190 -0.002206894667 -1075.51424705984 -0.000189257936 -1075.51425158367 -0.000004523837 -1075.51396670451 0.000284879164 -1075.51397445310 -0.000007748592 -1075.51397143528 0.000003017823 -1075.51397475676 -0.000003321476 -1075.51397488146 -0.000000124700 -1075.51397488170 -0.000000000244 -1075.51397488182 -0.000000000120 -1075.51397488189 -0.000000000075 -1075.51397488 17 1.070005324761e+03 -6.741444751945e+03 2.476720663074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314974 IEndB= 314974 NGot= 402653184 MDV= 402452507 LenX= 402452507 LenY= 402354722 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 402652268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 2.33D+02 4.63D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.18D+02 2.20D+00. 180 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.13D-01 2.73D-02. 177 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 3.48D-05 4.49D-04. 93 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 2.42D-09 3.64D-06. 11 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 2.03D-13 4.03D-08. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 8.78D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 827 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.136 -2.964 216.915 0.005 -0.015 194.535 383.337 19.581 349.673 -0.005 0.014 350.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7311.600S 2018-02-24T03:30:18.000+01:00 -18.73291 -18.73291 -14.05535 -14.05534 -14.04572 -14.04571 -10.00014 -10.00014 -9.97747 -9.97746 -9.90497 -9.90496 -9.89541 -9.89539 -9.89477 -9.89476 -9.89159 -9.89158 -9.88944 -9.88943 -9.88831 -9.88829 -9.88017 -9.88016 -0.97525 -0.95030 -0.92675 -0.89034 -0.80926 -0.74649 -0.73060 -0.72814 -0.70683 -0.69613 -0.67422 -0.67416 -0.65620 -0.64300 -0.61295 -0.59829 -0.57108 -0.56152 -0.53133 -0.52789 -0.52634 -0.52503 -0.51412 -0.51280 -0.49145 -0.47551 -0.44292 -0.43688 -0.42531 -0.42314 -0.41472 -0.41309 -0.39862 -0.39740 -0.39347 -0.38718 -0.38128 -0.38104 -0.37065 -0.36780 -0.35911 -0.35906 -0.35103 -0.34904 -0.34556 -0.34530 -0.33897 -0.33656 -0.33518 -0.32883 -0.31570 -0.31375 -0.30709 -0.30286 -0.30225 -0.30130 -0.28619 -0.28570 -0.28357 -0.28346 -0.27567 -0.27562 -0.27471 -0.27462 -0.24281 -0.23093 -0.21529 -0.21492 -0.20278 -0.19183 -0.02697 -0.02398 0.01713 0.05895 0.06563 0.07176 0.08416 0.08504 0.08723 0.09118 0.09126 0.09701 0.09913 0.10849 0.11051 0.11295 0.11567 0.11897 0.12714 0.12973 0.13264 0.13402 0.14401 0.14600 0.14620 0.15041 0.15441 0.15591 0.15898 0.16133 0.16336 0.16766 0.17185 0.17252 0.17514 0.17544 0.17879 0.17922 0.18456 0.18660 0.18812 0.19163 0.19263 0.19298 0.19626 0.19991 0.20725 0.21030 0.21349 0.21991 0.22550 0.22869 0.23323 0.23764 0.23769 0.24122 0.24378 0.24689 0.25679 0.26218 0.26251 0.26358 0.27214 0.27281 0.27686 0.27757 0.28650 0.29093 0.29237 0.29451 0.30182 0.30367 0.30515 0.30732 0.30876 0.31710 0.32704 0.33333 0.34391 0.35172 0.35755 0.35762 0.35824 0.36238 0.37178 0.38160 0.38445 0.39166 0.40570 0.41161 0.41666 0.42290 0.42812 0.43570 0.44407 0.44586 0.45273 0.47250 0.48041 0.48043 0.48522 0.48988 0.49000 0.49781 0.49881 0.50078 0.50743 0.50895 0.51337 0.52491 0.54924 0.55322 0.56388 0.58596 0.59668 0.61580 0.62087 0.63438 0.68267 0.68579 0.69380 0.69856 0.70156 0.74725 0.75742 0.77729 0.77999 0.78364 0.80686 0.81984 0.84186 0.84738 0.84847 0.86742 0.86921 0.89048 0.89719 0.89784 0.90541 0.90947 0.92743 0.94083 0.95233 0.96244 0.97172 0.98433 0.98588 0.99180 0.99557 1.00680 1.00905 1.02246 1.02299 1.03806 1.05165 1.05779 1.07052 1.07446 1.08326 1.08398 1.08570 1.09588 1.09896 1.10245 1.11922 1.12317 1.12345 1.14121 1.15742 1.16249 1.16342 1.16984 1.17158 1.17162 1.18566 1.19767 1.21531 1.25207 1.26341 1.26619 1.28061 1.29214 1.29921 1.34180 1.36302 1.39080 1.44344 1.45529 1.50415 1.56502 1.59875 1.64493 1.68882 1.70352 22.40463 22.40508 22.48142 22.49400 22.54699 22.55770 22.58904 22.59475 22.62382 22.62477 22.62735 22.63126 22.65957 22.66008 22.67991 22.68068 22.68827 22.69279 31.45477 31.47992 31.50499 31.52899 41.55684 41.55691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O N N 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 H H H H H H H H -0.282435 -0.282421 -0.156330 -0.156293 -0.309278 -0.309165 -0.084815 -0.084944 -0.433805 -0.433728 -0.359404 -0.359465 -0.375691 -0.375665 0.227282 0.227288 -0.355919 -0.355959 -0.356675 -0.356653 -0.749113 -0.749113 -0.695412 -0.695417 0.275853 0.275948 0.182378 0.263324 0.182367 0.263332 0.276634 0.276599 0.203507 0.208957 0.203548 0.208904 0.198060 0.187275 0.198088 0.187256 0.193420 0.187261 0.187257 0.193433 0.193456 0.197764 0.193448 0.197771 0.247934 0.234804 0.244162 0.247935 0.234814 0.244164 0.211492 0.216200 0.209045 0.211494 0.216202 0.209044 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 O O N N N N C C C C C C C C C C C C C C C C C C -0.282435 -0.282421 -0.156330 -0.156293 -0.032644 -0.032567 0.191037 0.191004 0.011897 0.011971 0.053061 0.052987 0.009644 0.009679 0.227282 0.227288 0.024762 0.024731 0.034544 0.034567 -0.022213 -0.022201 -0.058675 -0.058677 0.00000 1.36326419e-03 -2.23336462e-03 -2.00540745e+00 2.87136185e+02 -2.96352373e+00 2.16915373e+02 4.96377456e-03 -1.49794832e-02 1.94535217e+02 -10.4843 -3.0676 -0.0013 0.0009 0.0011 4.6855 10.6796 22.7823 32.1130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5029 22.7348 32.1002 36.6925 37.2998 38.2816 39.2585 63.4266 66.4667 76.5136 79.0156 85.5495 95.2719 101.8396 103.3832 112.4588 112.5381 128.0618 134.8032 141.9739 158.1945 180.5473 200.4211 213.5707 220.9842 228.5852 228.7290 267.6289 276.2176 280.0127 336.3457 367.7700 391.0604 397.0281 411.2697 418.0543 457.3413 481.6753 494.6930 504.7458 533.3741 554.3007 573.3920 576.5451 611.6367 627.6321 680.4968 681.3827 724.1008 724.1288 739.0251 739.3605 778.2058 786.0742 808.1719 846.9375 863.7539 870.3764 889.5630 889.6271 921.3721 926.5102 958.2700 960.3522 1001.4517 1004.2648 1017.8056 1018.1784 1030.4915 1031.5319 1032.7038 1032.9910 1042.2685 1048.3919 1064.8004 1066.5281 1080.5879 1080.6994 1091.7900 1102.5494 1122.0909 1127.2464 1142.2820 1164.1544 1176.5417 1182.4512 1198.3726 1198.5487 1229.3327 1229.8000 1243.1878 1243.8804 1273.7023 1274.1881 1283.5982 1283.8551 1286.0955 1286.7112 1292.2160 1292.8231 1304.7577 1317.6856 1323.9390 1324.0790 1345.8936 1346.9112 1348.7151 1350.1550 1355.4121 1355.4790 1358.6479 1361.4170 1378.8458 1379.4092 1389.6768 1389.7183 1440.3664 1441.3775 1450.2212 1452.6213 1454.2095 1454.6652 1463.4317 1463.7344 1465.8426 1466.0688 1469.8778 1474.3575 1474.7364 1476.9125 1476.9322 1476.9878 1483.0983 1483.1216 1488.8572 1488.8631 1590.8432 1595.0008 2950.8198 2950.8730 2953.5189 2953.9454 2955.7131 2955.7328 2967.3680 2967.3729 2972.1050 2972.1351 2973.7655 2973.7930 2988.5474 2988.5708 3003.0110 3003.0447 3003.7543 3003.7726 3019.8707 3020.6733 3023.4706 3023.4979 3038.2445 3038.2848 3062.9311 3063.0394 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