Gaussian 09 GINC-KIMIK2025 CBGUSER 000217416 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.25159999999977 0 1 AuxInfo=1/0/N:12,13,14,19,16,21,22,23,24,25,17,5,11,8,15,7,6,20,10,26,18,9,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3,21.3/rA:57OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s7;s4;s3;s9;s9;s9;s10;s10;s11;s1s15;s16;s17;s18s19;s20;s20;s22;s23;s2s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s21;s22;s23;s1;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17804.inp" -scrdir="/scratch/" chk=000217416.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 000217416 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 16 16 14 12 12 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 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 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 18 54 26 57 6 8 11 5 6 7 10 8 27 28 29 30 9 31 32 33 34 12 13 14 15 16 17 35 36 37 38 39 40 41 42 43 44 45 18 46 19 47 20 48 49 21 21 50 22 23 51 24 52 25 53 26 55 26 56 1.3764 0.9874 1.3772 0.9869 1.4964 1.4998 1.4986 1.5678 1.5596 1.5482 1.5261 1.5402 1.1011 1.1037 1.1104 1.1149 1.5568 1.1106 1.1105 1.1121 1.1047 1.5476 1.5434 1.5346 1.4024 1.4068 1.5416 1.1117 1.1117 1.0948 1.0936 1.0946 1.1007 1.0939 1.0942 1.0966 1.0946 1.0945 1.4012 1.0883 1.396 1.0921 1.502 1.1079 1.1109 1.4018 1.3969 1.0906 1.408 1.4017 1.0828 1.3914 1.0905 1.3979 1.0901 1.4056 1.0874 1.4004 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 26 6 6 8 5 5 5 6 6 7 4 4 4 8 8 27 3 3 3 4 4 29 4 4 4 9 9 31 3 3 3 5 5 33 7 7 7 12 12 13 4 4 15 3 3 3 17 17 35 9 9 9 37 37 38 9 9 9 40 40 41 9 9 9 43 43 44 10 10 18 10 10 19 11 11 11 20 20 48 1 1 15 16 16 21 17 17 22 18 18 19 20 20 24 20 20 25 22 22 26 23 23 26 2 2 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 54 57 8 11 11 6 7 10 7 10 10 8 27 28 27 28 28 4 29 30 29 30 30 9 31 32 31 32 32 5 33 34 33 34 34 12 13 14 13 14 14 15 16 16 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 18 46 46 19 47 47 20 48 49 48 49 49 15 21 21 21 50 50 22 23 23 19 51 51 24 52 52 25 53 53 26 55 55 26 56 56 24 25 25 112.1013 112.0164 104.8327 112.7897 112.2562 103.3826 108.9041 107.0508 111.4316 114.1755 111.3756 106.6982 111.4884 111.3056 111.2667 110.6086 105.552 108.9521 111.8535 106.1217 112.1668 111.2893 106.2873 120.3006 107.418 107.6188 107.9146 107.5129 105.1042 108.4092 106.3842 112.2806 110.728 112.1793 106.7108 107.3946 110.4413 113.0848 108.0061 108.5241 109.2353 118.8688 122.2962 118.7881 108.4671 113.3109 109.1193 110.3302 109.0546 106.4765 111.4897 111.8245 111.1738 107.7879 107.0426 107.2825 111.0398 111.7206 111.2701 107.7012 107.4509 107.4539 111.4534 111.4121 112.0621 107.1565 107.2499 107.2382 119.0497 121.6411 119.3082 121.0797 119.6322 119.2857 110.5677 110.3679 109.2894 110.9808 110.9817 104.4896 115.0051 122.2643 122.7306 120.9403 119.6439 119.4157 120.0216 120.4043 119.5728 117.4056 121.5651 121.0291 120.8157 119.6333 119.551 120.8214 119.9212 119.2573 118.2796 121.9909 119.7293 118.2317 120.5568 121.2115 115.1209 122.6004 122.2786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 54 54 57 57 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 7 7 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 4 4 16 16 4 4 15 15 3 3 3 35 35 35 36 36 36 10 10 46 46 10 10 47 47 11 11 48 48 49 49 1 1 15 15 16 16 50 50 17 17 23 23 17 17 22 22 20 20 52 52 20 20 53 53 22 22 55 55 23 23 56 56 1 1 2 2 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 18 26 26 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 15 21 24 25 4 29 30 4 29 30 5 33 34 5 33 34 17 35 36 17 35 36 8 27 28 8 27 28 8 27 28 3 29 30 3 29 30 3 29 30 9 31 32 9 31 32 9 31 32 15 16 15 16 15 16 3 33 34 3 33 34 3 33 34 12 13 14 12 13 14 12 13 14 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 46 18 46 19 47 19 47 20 48 49 20 48 49 20 48 49 1 21 1 21 21 50 21 50 22 23 22 23 22 23 19 51 19 51 18 51 18 51 24 52 24 52 25 53 25 53 26 55 26 55 26 56 26 56 2 25 2 25 2 24 2 24 179.6549 -0.3234 -179.6165 0.4179 -28.5595 -153.1383 91.365 93.869 -30.7098 -146.2065 25.4002 -93.7216 149.8958 -97.3742 143.504 27.1215 83.8477 -39.0234 -157.4632 -157.9902 79.1387 -39.3011 -4.2748 -125.9472 116.4841 114.3112 -7.3612 -124.9299 -125.1578 113.1698 -4.3989 20.2895 144.6838 -96.3841 -96.5283 27.866 146.7981 136.2136 -99.3921 19.5401 -173.4568 62.7139 -50.0026 -60.0506 176.1201 63.4036 68.7118 -55.1176 -167.834 -70.1346 107.3428 176.0965 -6.4261 48.8096 -133.713 -12.9184 103.4294 -137.4742 108.8943 -134.7579 -15.6615 -134.1219 -17.7741 101.3223 -155.9046 86.5491 -36.2062 -32.3123 -149.8586 87.386 80.5906 -36.9557 -159.7111 64.4397 -56.3129 -176.2012 -176.439 62.8084 -57.0799 -58.1285 -178.881 61.2307 -60.2961 59.9626 -179.9356 -177.4652 -57.2065 62.8954 64.68 -175.0613 -54.9594 -56.3682 -176.0075 63.834 62.6797 -56.9596 -177.1181 -179.7913 60.5694 -59.5891 178.4092 -1.9523 0.8422 -179.5193 -178.3277 1.1058 -0.8483 178.5851 177.5747 -59.247 55.1276 -57.7688 65.4095 179.7841 58.8447 -177.977 -63.6024 179.7095 -0.3123 0.0624 -179.9593 0.2981 -179.8176 -179.1373 0.747 -86.3328 93.2538 150.8451 -29.5684 35.1194 -145.2941 179.7393 -0.0763 -0.2374 179.947 0.2447 -179.9387 -179.6399 0.1767 179.6682 -0.3817 0.0782 -179.9717 -179.6922 0.3683 -0.1037 179.9567 -0.0123 179.8954 -179.9624 -0.0547 0.062 -179.8539 -179.998 0.086 -179.9959 -0.0302 0.0943 -179.94 179.9687 0.0056 -0.1159 179.921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 339 342 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 19990 LenP2D= 61382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.87D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 339 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00108 0.00247 0.00253 0.00331 0.00369 0.00471 0.00549 0.00627 0.00961 0.01044 0.01501 0.01563 0.01778 0.01973 0.01994 0.02021 0.02042 0.02055 0.02060 0.02070 0.02074 0.02081 0.02098 0.02099 0.02101 0.02108 0.02116 0.02134 0.02136 0.02155 0.02214 0.02368 0.03272 0.03765 0.04064 0.04307 0.04418 0.04617 0.04929 0.05100 0.05219 0.05272 0.05308 0.05396 0.05411 0.05456 0.05466 0.05535 0.05589 0.05627 0.05751 0.05893 0.06042 0.06495 0.06605 0.07287 0.08169 0.08372 0.08978 0.09245 0.09291 0.09745 0.10201 0.10407 0.12630 0.12714 0.12865 0.13790 0.14746 0.15152 0.15624 0.15746 0.15912 0.15974 0.15980 0.15996 0.15999 0.16000 0.16001 0.16003 0.16008 0.16016 0.16032 0.16037 0.16057 0.16074 0.16148 0.16252 0.16342 0.17143 0.19913 0.20719 0.21595 0.22010 0.22039 0.22968 0.23141 0.23483 0.23764 0.24282 0.24456 0.24814 0.24979 0.25129 0.25484 0.26630 0.27347 0.27740 0.28379 0.28463 0.28723 0.29231 0.30408 0.30593 0.31401 0.31665 0.31876 0.32368 0.32418 0.32441 0.32476 0.32503 0.32601 0.32728 0.32895 0.32962 0.33162 0.33383 0.33444 0.33675 0.33827 0.34126 0.34209 0.34280 0.34302 0.34327 0.34392 0.34570 0.34702 0.34749 0.34761 0.34805 0.35067 0.35171 0.35457 0.35579 0.35861 0.40117 0.41318 0.41602 0.41745 0.42061 0.44809 0.44970 0.45115 0.45285 0.45488 0.45972 0.46259 0.48014 0.49683 0.49935 0.50069 0.50585 RFO step: Lambda=-1.84904370D-08. 1 2 0.00100335 0.00000061 0.00000054 0.00000039 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 2.66270 1.86939 2.66242 1.86942 2.81651 2.81330 2.80701 2.99800 3.01321 2.98848 2.91959 2.93551 2.09140 2.08260 2.07684 2.08811 2.96988 2.09921 2.09630 2.09382 2.08544 2.94560 2.93076 2.93733 2.67956 2.68808 2.93465 2.11185 2.09091 2.09165 2.09262 2.09082 2.08665 2.09278 2.09177 2.09067 2.09248 2.08202 2.66443 2.06840 2.66918 2.06632 2.87364 2.09217 2.08891 2.67437 2.66663 2.07072 2.68425 2.67869 2.07443 2.66328 2.07301 2.66977 2.07369 2.67114 2.06753 2.67445 2.07549 1.93251 1.93202 1.79685 2.02635 2.00009 1.77216 1.86527 1.93993 1.96566 1.97941 1.93231 1.83395 1.91553 1.96284 1.91515 1.95491 1.88133 1.90004 1.92747 1.86924 1.96975 1.91161 1.88303 2.16966 1.86366 1.84389 1.84802 1.87067 1.84582 1.84155 1.89431 1.93776 1.92051 1.98243 1.88577 1.84364 1.98922 1.96046 1.88566 1.87946 1.90022 2.08101 2.14593 2.05542 1.95370 1.99101 1.87334 1.89335 1.88886 1.85867 1.93973 1.94182 1.93132 1.88253 1.88146 1.88466 1.95024 1.95079 1.91417 1.89477 1.87598 1.87485 1.93717 1.91743 1.95749 1.88296 1.88245 1.88392 2.11390 2.11662 2.05255 2.11020 2.10485 2.06808 1.95050 1.90589 1.87790 1.91986 1.94145 1.86570 2.03355 2.13942 2.11021 2.11165 2.08782 2.08371 2.11140 2.11444 2.05664 2.06495 2.11111 2.10712 2.12272 2.08143 2.07902 2.11958 2.08462 2.07894 2.08401 2.12297 2.07619 2.08484 2.09738 2.10095 2.03961 2.14499 2.09857 3.13753 -0.00485 -3.13667 0.00013 -0.58773 -2.75943 1.47766 1.61198 -0.55972 -2.60581 0.71310 -1.34484 2.86811 -1.50342 2.72182 0.65159 1.31088 -0.84741 -2.90211 -2.87933 1.24556 -0.80914 0.20147 -1.85660 2.33244 2.26404 0.20598 -1.88817 -1.90894 2.31618 0.22204 0.23028 2.37682 -1.80825 -1.75859 0.38796 2.48607 2.31279 -1.82385 0.27426 3.05606 0.90066 -1.05887 -1.29573 2.83206 0.87252 0.94101 -1.21439 3.10926 -0.83470 2.35155 -2.81832 0.36793 1.23561 -1.86132 -0.57279 1.46747 -2.69920 1.48553 -2.75739 -0.64088 -2.70891 -0.66865 1.44786 2.93673 0.86940 -1.30225 -1.18419 3.03167 0.86002 0.78022 -1.28711 2.82443 1.00309 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-0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00005 -0.00005 0.00008 -0.00001 0.00006 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00025 0.00002 0.00006 -0.00019 -0.00030 -0.00026 -0.00022 -0.00033 -0.00030 -0.00003 -0.00007 -0.00006 0.00004 0.00000 0.00001 0.00031 0.00045 0.00049 0.00026 0.00040 0.00044 -0.00032 -0.00040 -0.00043 -0.00011 -0.00019 -0.00022 -0.00023 -0.00031 -0.00034 0.00031 0.00034 0.00035 0.00017 0.00020 0.00020 0.00035 0.00038 0.00038 0.00003 0.00009 0.00008 0.00015 0.00022 0.00021 0.00000 0.00007 0.00006 0.00001 0.00010 0.00001 0.00010 0.00002 0.00011 0.00023 0.00028 0.00024 0.00030 0.00034 0.00031 0.00033 0.00038 0.00034 -0.00019 -0.00020 -0.00018 -0.00029 -0.00029 -0.00028 -0.00030 -0.00031 -0.00030 0.00020 0.00021 0.00020 0.00017 0.00018 0.00016 0.00017 0.00018 0.00016 -0.00008 -0.00011 -0.00011 -0.00008 -0.00010 -0.00010 -0.00007 -0.00009 -0.00010 0.00003 0.00005 0.00005 0.00005 0.00007 0.00007 0.00006 0.00009 0.00008 0.00013 0.00011 0.00004 0.00002 -0.00009 -0.00015 0.00000 -0.00006 0.00027 0.00018 0.00016 0.00009 0.00000 -0.00002 0.00012 0.00003 0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00003 -0.00004 0.00003 0.00001 0.00127 0.00122 0.00138 0.00133 0.00138 0.00133 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00011 0.00001 -0.00006 0.00004 -0.00014 -0.00001 -0.00019 0.00000 0.00000 0.00006 0.00006 0.00001 -0.00001 0.00019 0.00017 0.00004 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00001 2.66268 1.86939 2.66239 1.86942 2.81653 2.81328 2.80707 2.99804 3.01311 2.98845 2.91960 2.93552 2.09139 2.08261 2.07685 2.08813 2.96989 2.09921 2.09631 2.09382 2.08545 2.94551 2.93080 2.93737 2.67955 2.68804 2.93463 2.11180 2.09091 2.09165 2.09261 2.09082 2.08664 2.09278 2.09176 2.09067 2.09247 2.08200 2.66441 2.06840 2.66919 2.06634 2.87362 2.09217 2.08892 2.67438 2.66661 2.07072 2.68425 2.67868 2.07442 2.66325 2.07301 2.66978 2.07369 2.67115 2.06753 2.67444 2.07549 1.93253 1.93203 1.79685 2.02629 2.00009 1.77218 1.86533 1.94000 1.96582 1.97930 1.93215 1.83397 1.91556 1.96279 1.91519 1.95484 1.88137 1.90002 1.92744 1.86925 1.96987 1.91155 1.88301 2.16965 1.86359 1.84398 1.84802 1.87064 1.84582 1.84157 1.89433 1.93776 1.92052 1.98239 1.88576 1.84364 1.98918 1.96049 1.88568 1.87945 1.90021 2.08100 2.14589 2.05547 1.95378 1.99087 1.87338 1.89329 1.88894 1.85869 1.93973 1.94183 1.93131 1.88252 1.88146 1.88467 1.95020 1.95085 1.91420 1.89474 1.87601 1.87481 1.93720 1.91740 1.95748 1.88294 1.88246 1.88394 2.11387 2.11662 2.05259 2.11019 2.10485 2.06810 1.95046 1.90583 1.87798 1.91984 1.94151 1.86567 2.03356 2.13941 2.11021 2.11164 2.08782 2.08372 2.11135 2.11448 2.05664 2.06497 2.11109 2.10713 2.12272 2.08144 2.07901 2.11958 2.08460 2.07897 2.08401 2.12298 2.07618 2.08484 2.09738 2.10095 2.03961 2.14499 2.09858 3.13775 -0.00459 -3.13665 0.00019 -0.58792 -2.75973 1.47739 1.61176 -0.56005 -2.60611 0.71307 -1.34491 2.86805 -1.50338 2.72183 0.65160 1.31120 -0.84696 -2.90162 -2.87907 1.24596 -0.80870 0.20115 -1.85699 2.33202 2.26393 0.20579 -1.88839 -1.90917 2.31588 0.22170 0.23059 2.37716 -1.80791 -1.75842 0.38815 2.48627 2.31314 -1.82348 0.27464 3.05609 0.90076 -1.05879 -1.29558 2.83228 0.87273 0.94101 -1.21432 3.10932 -0.83469 2.35165 -2.81831 0.36803 1.23563 -1.86121 -0.57255 1.46775 -2.69896 1.48583 -2.75705 -0.64057 -2.70858 -0.66827 1.44820 2.93654 0.86920 -1.30243 -1.18447 3.03138 0.85974 0.77991 -1.28742 2.82413 1.00330 -1.09487 3.09310 3.13843 1.04027 -1.05496 -1.09490 3.09012 0.99490 -1.13797 0.98940 3.06677 3.10205 -1.05376 1.02361 1.06562 -3.09019 -1.01282 -0.88926 -2.97023 1.21774 1.13348 -0.94749 -3.04271 -3.10930 1.09292 -1.00230 -3.10413 0.02078 -0.00497 3.11994 3.10491 -0.02641 0.00744 -3.12387 3.10369 -1.05148 0.96745 -0.96744 1.16057 -3.10368 1.04257 -3.11260 -1.09367 3.14033 -0.00052 0.01483 -3.12603 -0.00449 3.13988 3.12703 -0.01178 -1.56614 1.53404 2.59712 -0.58589 0.53332 -2.64969 -3.13718 0.00483 0.00363 -3.13754 -0.00114 3.14003 3.13768 -0.00433 3.10217 -0.04612 0.00066 3.13555 -3.10209 0.04986 -0.00066 -3.13189 -0.00142 3.13498 -3.13632 0.00008 0.00142 -3.13556 3.13268 -0.00430 3.13914 0.00217 0.00260 -3.13438 -3.13885 -0.00217 -0.00188 3.13480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.006213 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.857951e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 18 54 26 57 6 8 11 5 6 7 10 8 27 28 29 30 9 31 32 33 34 12 13 14 15 16 17 35 36 37 38 39 40 41 42 43 44 45 18 46 19 47 20 48 49 21 21 50 22 23 51 24 52 25 53 26 55 26 56 1.409 0.9892 1.4089 0.9893 1.4904 1.4887 1.4854 1.5865 1.5945 1.5814 1.545 1.5534 1.1067 1.1021 1.099 1.105 1.5716 1.1109 1.1093 1.108 1.1036 1.5587 1.5509 1.5544 1.418 1.4225 1.553 1.1175 1.1065 1.1069 1.1074 1.1064 1.1042 1.1075 1.1069 1.1063 1.1073 1.1018 1.41 1.0946 1.4125 1.0935 1.5207 1.1071 1.1054 1.4152 1.4111 1.0958 1.4204 1.4175 1.0977 1.4093 1.097 1.4128 1.0973 1.4135 1.0941 1.4153 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 26 6 6 8 5 5 5 6 6 7 4 4 4 8 8 27 3 3 3 4 4 29 4 4 4 9 9 31 3 3 3 5 5 33 7 7 7 12 12 13 4 4 15 3 3 3 17 17 35 9 9 9 37 37 38 9 9 9 40 40 41 9 9 9 43 43 44 10 10 18 10 10 19 11 11 11 20 20 48 1 1 15 16 16 21 17 17 22 18 18 19 20 20 24 20 20 25 22 22 26 23 23 26 2 2 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 54 57 8 11 11 6 7 10 7 10 10 8 27 28 27 28 28 4 29 30 29 30 30 9 31 32 31 32 32 5 33 34 33 34 34 12 13 14 13 14 14 15 16 16 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 18 46 46 19 47 47 20 48 49 48 49 49 15 21 21 21 50 50 22 23 23 19 51 51 24 52 52 25 53 53 26 55 55 26 56 56 24 25 25 110.7247 110.6966 102.9522 116.1013 114.5965 101.5375 106.8723 111.1499 112.6242 113.4121 110.7133 105.0778 109.7518 112.4625 109.7298 112.0078 107.7923 108.8644 110.4358 107.0996 112.8583 109.527 107.8898 124.3122 106.7797 105.6469 105.8836 107.1812 105.7579 105.513 108.5362 111.0256 110.037 113.5848 108.0469 105.6329 113.9742 112.3258 108.0403 107.6852 108.8744 119.2332 122.9524 117.7671 111.9387 114.0767 107.3343 108.4812 108.2235 106.4942 111.1386 111.2583 110.6562 107.8611 107.7996 107.9828 111.7404 111.7721 109.6739 108.562 107.4857 107.4212 110.9919 109.8604 112.1558 107.8855 107.8566 107.9407 121.1175 121.2736 117.6024 120.9058 120.5992 118.4924 111.7555 109.1992 107.5956 109.9997 111.2368 106.8967 116.5137 122.5799 120.9064 120.9887 119.6234 119.3876 120.9744 121.1482 117.8367 118.3131 120.9576 120.7293 121.6226 119.2571 119.1192 121.4431 119.4397 119.1144 119.4053 121.6369 118.9571 119.4527 120.171 120.3758 116.8611 122.8988 120.2395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 54 54 57 57 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 7 7 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 4 4 16 16 4 4 15 15 3 3 3 35 35 35 36 36 36 10 10 46 46 10 10 47 47 11 11 48 48 49 49 1 1 15 15 16 16 50 50 17 17 23 23 17 17 22 22 20 20 52 52 20 20 53 53 22 22 55 55 23 23 56 1 1 2 2 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 18 18 26 26 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 15 21 24 25 4 29 30 4 29 30 5 33 34 5 33 34 17 35 36 17 35 36 8 27 28 8 27 28 8 27 28 3 29 30 3 29 30 3 29 30 9 31 32 9 31 32 9 31 32 15 16 15 16 15 16 3 33 34 3 33 34 3 33 34 12 13 14 12 13 14 12 13 14 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 46 18 46 19 47 19 47 20 48 49 20 48 49 20 48 49 1 21 1 21 21 50 21 50 22 23 22 23 22 23 19 51 19 51 18 51 18 51 24 52 24 52 25 53 25 53 26 55 26 55 26 56 26 56 2 25 2 25 2 24 2 179.7675 -0.2777 -179.7179 0.0076 -33.6747 -158.1038 84.6635 92.3597 -32.0694 -149.3022 40.8576 -77.0536 164.3306 -86.1396 155.9491 37.3333 75.108 -48.5532 -166.2786 -164.9735 71.3652 -46.3601 11.5431 -106.3752 133.6392 129.7199 11.8015 -108.184 -109.3741 132.7075 12.722 13.1938 136.1817 -103.6053 -100.7597 22.2282 142.4412 132.5131 -104.4991 15.7139 175.0993 51.6043 -60.6688 -74.2401 162.2648 49.9917 53.9159 -69.5792 178.1477 -47.8245 134.7342 -161.4781 21.0806 70.7953 -106.646 -32.8184 84.0799 -154.6529 85.1148 -157.9869 -36.7197 -155.2092 -38.3109 82.9563 168.2621 49.8129 -74.6131 -67.849 173.7018 49.2757 44.703 -73.7461 161.8278 57.473 -62.7435 177.2101 179.8092 59.5926 -60.4537 -62.7426 177.0409 56.9945 -65.1962 56.6946 175.719 177.7391 -60.3701 58.6542 61.0598 -177.0495 -58.0251 -50.9526 -170.1847 69.7685 64.9409 -54.2912 -174.338 -178.1532 62.6147 -57.4321 -177.8612 1.1843 -0.2876 178.7579 177.9034 -1.5045 0.4268 -178.9811 177.8132 -60.2558 55.4215 -55.4354 66.4956 -177.827 59.7283 -178.3407 -62.6633 179.9288 -0.0268 0.8494 -179.1062 -0.2558 179.904 179.1644 -0.6759 -89.8058 87.8243 148.7247 -33.6452 30.4776 -151.8923 -179.7462 0.2771 0.2067 -179.77 -0.0666 179.9101 179.7741 -0.2492 177.7438 -2.6364 0.0374 179.6572 -177.7394 2.8651 -0.0372 -179.4327 -0.0812 179.6216 -179.7016 0.0012 0.081 -179.6538 179.4785 -0.2564 179.8574 0.1242 0.1466 -179.5866 -179.8407 -0.1242 -0.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25159999999977 AuxInfo=1/0/N:12,13,14,19,16,21,22,23,24,25,17,5,11,8,15,7,6,20,10,26,18,9,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3,21.3/rA:57OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s7;s4;s3;s9;s9;s9;s10;s10;s11;s1s15;s16;s17;s18s19;s20;s20;s22;s23;s2s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s21;s22;s23;s1;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4768618 0.0859413 0.0791574 -9.91072 -9.91018 -9.90808 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -2.5304 -1.1915 -0.9026 2.9389 -150.0406 -148.9679 -157.8368 -12.8916 2.6820 3.7589 2.2412 3.3139 -5.5551 -12.8916 2.6820 3.7589 -249.6279 42.5214 -27.2752 88.6701 43.1965 -63.9911 20.2939 45.7599 -27.2870 36.2626 -12827.9969 -2511.2398 -1091.0825 533.2148 -178.6421 691.4173 -117.3270 -183.8200 -143.3627 -2362.0938 -2667.8670 -603.3487 81.6978 -86.7835 355.4911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:12,13,14,19,16,21,22,23,24,25,17,5,11,8,15,7,6,20,10,26,18,9,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3,21.3/rA:57OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s7;s4;s3;s9;s9;s9;s10;s10;s11;s1s15;s16;s17;s18s19;s20;s20;s22;s23;s2s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s21;s22;s23;s1;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4436821 0.0824147 0.0760444 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= 296 296 296 296 296 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 19832 LenP2D= 60527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.16D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 295 295 295 295 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1098.18350018830 -1098.35061890059 -0.167118712289 -1098.68589139719 -0.335272496601 -1098.69560159023 -0.009710193042 -1098.71514090847 -0.019539318239 -1098.71623355088 -0.001092642405 -1098.71626863828 -0.000035087403 -1098.71628197762 -0.000013339344 -1098.71626426318 0.000017714441 -1098.71628386024 -0.000019597057 -1098.71628114313 0.000002717105 -1098.71628438537 -0.000003242236 -1098.71628447249 -0.000000087120 -1098.71628447281 -0.000000000321 -1098.71628447295 -0.000000000136 -1098.71628447290 0.000000000049 -1098.71628447 16 1.094055732808e+03 -7.253262795884e+03 2.712201197603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 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. -9.95519438e-01 -4.68768772e-01 -3.55098271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 7 6 6 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 1 1 1 1 1 1 1 1 1 -0.020339983 -0.010964339 0.013071128 0.020735601 -0.015106417 0.004547618 0.004596062 -0.015493896 0.014607835 0.000475575 0.003033546 0.000138973 -0.004169249 0.002044771 0.009082730 0.002698212 0.015180220 -0.009839920 0.000531999 -0.005824015 0.008664847 0.002169976 0.016588632 -0.005655564 0.001325452 -0.005292746 0.000717510 0.005335822 -0.000332194 -0.001107582 -0.001171874 0.011068043 -0.004324368 0.000165867 0.001075155 -0.001750828 0.000687325 0.001812684 -0.003520515 -0.004149368 0.000422395 -0.001611748 -0.000329904 0.003670866 -0.003702367 0.006821197 0.005125583 -0.003525034 0.000571911 0.004696266 -0.003156617 0.003129961 -0.001575592 0.002827172 -0.002640821 0.007775009 -0.008274635 -0.004631608 0.006590154 -0.006935346 0.002697997 -0.000033585 -0.000508817 -0.001758896 0.005170398 0.001924747 -0.004193021 -0.003348870 -0.002630278 0.001207474 -0.000613766 0.001094952 -0.000832586 0.001320720 0.000686821 0.001864773 0.002997013 0.002357925 0.001316419 -0.004608974 0.000350576 -0.000302307 0.000048100 -0.001294759 -0.001563862 0.011314706 0.007264219 0.003533796 -0.006268300 0.005040945 0.001716039 -0.000090504 -0.001216329 -0.002016448 -0.000889359 0.000333783 -0.002277276 -0.002302579 0.002583942 0.002714892 -0.000412444 -0.002886654 0.001639022 -0.001444795 -0.000905751 -0.001515230 0.000810238 -0.004012532 -0.007037056 0.001421457 0.002844672 0.005562573 -0.001519143 0.006722310 0.001094338 -0.004647711 -0.006741255 0.003088657 -0.005137676 -0.002875185 0.004828348 -0.002458775 0.006584468 -0.001338291 -0.005310021 -0.006484032 -0.003932317 0.000378003 0.001173367 0.002241841 -0.006833814 -0.005065584 0.001236229 0.004968335 -0.002589757 -0.002328707 -0.001361848 0.002672868 -0.004089622 0.000448282 -0.002400642 -0.001383581 -0.002284911 0.001765444 -0.002548032 -0.002055012 0.004648117 -0.000518687 0.002405547 -0.002882475 -0.009453024 0.001538678 -0.002071083 -0.000395976 0.004248353 0.000634076 -0.003239521 -0.000208075 -0.002650284 -0.000798335 0.000178438 -0.000197366 0.003936294 -0.000106296 0.001781316 0.001024582 -0.008583035 -0.002823422 0.000007349 -0.001222901 -0.000481633 0.020735601 0.005237188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.73751213527 -1098.73753187123 -0.000019735960 -1098.73740560203 0.000126269199 -1098.73741259673 -0.000006994705 -1098.73741520436 -0.000002607624 -1098.73741954101 -0.000004336654 -1098.73741971573 -0.000000174725 -1098.73741971826 -0.000000002527 -1098.73741971864 -0.000000000377 -1098.73741971862 0.000000000018 -1098.73741971867 -0.000000000049 -1098.73741972 11 1.092977298047e+03 -7.168828530203e+03 2.670554874630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 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. (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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0.110526 0.118467 0.120196 0.123422 0.131657 0.135770 0.139626 0.142218 0.144765 0.150338 0.152830 0.154698 0.157445 0.158665 0.160918 0.162561 0.166081 0.167148 0.173893 0.177141 0.181396 0.185041 0.188470 0.189715 0.194729 0.204429 0.206051 0.210026 0.214458 0.215259 0.226275 0.231227 0.234453 0.238170 0.242952 0.245718 0.249522 0.257688 0.265009 0.266854 0.273624 0.279419 0.285415 0.287328 0.289392 0.293281 0.298176 0.300759 0.305337 0.312751 0.315419 0.320329 0.327376 0.329800 0.334652 0.339407 0.345860 0.346879 0.354434 0.362999 0.365764 0.366838 0.371653 0.375135 0.378692 0.381057 0.384442 0.387067 0.389583 0.391610 0.398595 0.403966 0.407214 0.411258 0.415326 0.420353 0.422147 0.423813 0.426411 0.437740 0.438554 0.445056 0.453052 0.455414 0.465937 0.469175 0.472018 0.475864 0.478557 0.492292 0.503291 0.510040 0.518633 0.519132 0.520809 0.531278 0.536439 0.537571 0.558425 0.562980 0.567329 0.590463 0.597774 0.619099 0.625147 0.627871 0.648131 0.652271 0.655779 0.676332 0.686646 0.689155 0.702271 0.705966 0.706953 0.714036 0.725228 0.739792 0.744147 0.751373 0.769988 0.796487 0.800084 0.803995 0.829034 0.841562 0.866356 0.869771 0.890080 0.898122 0.913689 0.918082 0.921616 0.942279 0.949689 0.955124 0.967072 0.973032 0.984195 0.993933 1.002954 1.011535 1.020815 1.021840 1.042502 1.048559 1.060349 1.068236 1.073967 1.082067 1.096118 1.104575 1.113559 1.122063 1.145323 1.150358 1.155105 1.159108 1.169300 1.175164 1.181726 1.187700 1.215593 1.223027 1.238278 1.250958 1.269828 1.287040 1.299236 1.307655 1.332418 1.340099 1.364608 1.389850 1.413306 1.420804 1.438753 1.475217 1.479991 1.508272 1.567236 1.647917 1.718245 1.729383 22.308131 22.340794 22.511659 22.527409 22.545312 22.548648 22.576321 22.582394 22.603217 22.636903 22.644118 22.654891 22.664142 22.669093 22.685896 22.688236 22.696398 22.704607 22.712638 22.725831 22.760554 22.783508 22.791491 31.577659 41.520346 41.520665 29.116987 29.117038 22.048553 15.956599 15.957521 15.959231 15.958214 15.954920 15.957555 15.961323 15.955449 15.954854 15.954884 15.956137 15.955522 15.955096 15.955085 15.954732 15.952774 15.954258 15.956218 15.956922 15.956382 15.956199 15.956442 15.956191 2.580785 2.581830 1.640752 1.511864 1.529030 1.367959 1.436534 1.567811 1.601194 1.674623 1.613738 1.518543 1.565503 1.350858 1.332109 1.468874 1.541361 1.542939 1.450668 1.575714 1.586021 1.426483 1.438192 1.453613 1.358564 1.210268 1.386892 1.197223 1.170634 1.271893 1.246375 1.322689 1.063863 1.185584 1.016528 1.148367 1.161952 1.312051 1.188720 1.191487 1.110984 1.253160 1.229232 1.221263 1.452663 1.305699 1.297125 1.569806 1.341927 1.331910 1.142347 1.450851 1.227032 1.234460 1.747407 1.503865 1.573899 1.376747 1.376771 1.365457 1.397190 1.453087 1.295828 1.369098 1.372248 1.132800 1.252699 1.623223 1.650464 1.764231 1.395978 1.366385 1.608651 1.645455 1.473778 1.449646 1.054799 1.188846 1.207794 1.264388 1.474166 1.302564 1.312301 1.419777 1.389032 1.289968 1.299499 1.299118 1.174811 1.166969 1.255029 1.284854 1.243095 1.532036 1.335067 1.435575 1.476569 1.247000 1.320320 1.448645 1.174284 1.355053 1.282545 1.303055 1.026902 1.291794 1.159539 1.290214 1.275839 1.427429 1.509006 1.229507 1.277063 1.280521 1.389509 1.397479 1.496597 1.303166 1.350390 1.200769 1.460742 1.477179 1.411721 1.538900 1.522992 1.528657 1.580125 1.628171 1.341808 1.378590 1.382262 1.297105 1.410476 1.336895 1.526489 1.381588 1.630432 1.624118 1.437164 1.521107 1.303219 1.730678 1.699873 1.838299 1.928452 1.728839 1.831994 1.740777 1.766424 1.880632 1.875236 1.592882 1.887355 1.983747 1.816601 1.466068 2.205451 1.991590 2.065090 1.917999 1.832921 1.871957 2.155045 2.294889 1.913720 2.353884 2.080398 2.160183 1.808007 2.090402 2.062230 2.136111 2.183606 2.000431 2.178327 1.876986 2.089741 2.021386 1.917649 2.066509 1.874401 2.023856 1.980082 1.981804 1.998247 2.127463 2.098612 2.094450 2.101763 2.839806 2.860707 3.169909 2.240322 2.238025 2.015547 2.358163 1.999897 2.113266 2.511612 2.323087 2.474222 2.520856 2.310344 2.322124 2.146534 2.160057 2.274989 2.443023 2.416118 2.317899 2.387884 2.866532 2.895849 3.004165 2.710706 2.711278 2.805799 2.876602 2.807505 2.849093 2.903586 2.936751 2.916609 2.964430 2.983861 2.960587 2.920299 2.907732 2.854077 2.948964 2.894557 3.039121 2.798534 3.029850 2.765591 2.742096 2.976313 2.771555 2.673196 2.773158 2.783438 2.776672 2.635299 2.629500 2.597704 2.723516 2.590471 2.664983 2.794050 2.719802 2.695634 2.727466 2.848114 2.731031 2.859158 2.891305 2.844122 2.753102 2.772206 2.977529 2.983412 2.861979 2.983665 3.249674 2.924949 2.960549 3.130081 4.051611 5.069398 5.041338 57.407722 57.406354 57.409013 57.411533 57.407021 57.402134 57.408320 57.408388 57.408163 57.398181 57.395488 57.398843 57.398225 57.403644 57.388101 57.384119 57.391584 57.396210 57.397314 57.390923 57.396387 57.383334 57.383095 80.070208 105.845546 105.845668 1.092977298047D+03 PT29542.800S Wed Dec 6 16:50:49 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85948 0.94589 0.89030 0.98896 1.25481 1.23005 0.19283 0.48043 0.45941 1.13226 0.85948 0.94602 0.88945 1.15843 1.04121 1.27386 0.39860 0.24205 0.48978 1.15952 0.83067 0.84102 0.76968 0.94613 1.09163 0.93818 0.10089 0.26908 0.10006 1.17434 0.81375 0.72202 0.55648 0.86551 0.87269 0.85272 -0.03762 -0.05823 -0.06688 1.17430 0.81406 0.72371 0.66457 0.89682 0.89944 0.86874 0.16212 0.19070 0.15492 1.17432 0.81393 0.72246 0.72782 0.83756 0.91828 0.87689 0.13601 0.21086 0.13740 1.17432 0.81398 0.71948 0.71369 0.91972 0.85538 0.87686 0.23306 0.06935 0.18358 1.17435 0.81413 0.73251 0.63227 0.87123 0.91958 0.83633 0.14073 0.19256 0.12746 1.17437 0.81401 0.72740 0.46022 0.85515 0.85737 0.85584 -0.06187 -0.00675 -0.01873 1.17441 0.81372 0.75700 0.41457 0.91225 0.82037 0.85124 -0.15879 -0.00746 -0.06881 1.17439 0.81407 0.73568 0.63912 0.83281 0.88061 0.90069 0.07544 0.17410 0.14019 1.17425 0.81420 0.72700 0.70472 0.91964 0.87752 0.91706 0.23842 0.16097 0.22811 1.17424 0.81416 0.72495 0.71206 0.88166 0.91928 0.91479 0.14712 0.22513 0.22980 1.17421 0.81415 0.72328 0.72292 0.90832 0.92400 0.89350 0.19749 0.20053 0.19715 1.17425 0.81397 0.74264 0.54667 0.90823 0.86702 0.88937 0.09449 0.24363 0.24428 1.17429 0.81400 0.74424 0.54442 0.93052 0.85154 0.86817 0.13110 0.19612 0.18361 1.17425 0.81409 0.72224 0.69350 0.87843 0.91642 0.88905 0.13099 0.20596 0.16019 1.17443 0.81390 0.77693 0.31269 0.86166 0.83568 0.85018 -0.02724 0.08453 0.03481 1.17439 0.81406 0.75457 0.52020 0.92513 0.83023 0.86329 -0.02654 0.19068 0.17441 1.17434 0.81396 0.75259 0.38179 0.88944 0.89928 0.81865 -0.10586 -0.20279 0.05758 1.17427 0.81411 0.74200 0.54742 0.93559 0.85560 0.87012 0.17025 0.19214 0.15170 1.17437 0.81402 0.75243 0.53602 0.89354 0.92423 0.80897 0.06201 0.21614 0.20972 1.17436 0.81396 0.75273 0.54113 0.90300 0.90813 0.81584 0.16995 0.07444 0.23558 1.17431 0.81409 0.74915 0.53221 0.92185 0.89141 0.83178 0.16366 0.06724 0.22443 1.17428 0.81412 0.74368 0.51910 0.89552 0.92150 0.84121 0.09424 0.20732 0.21692 1.17443 0.81403 0.77819 0.29597 0.80915 0.88694 0.85147 0.02202 -0.05093 0.12123 0.51823 0.24609 0.51469 0.23954 0.51788 0.27549 0.51843 0.26293 0.51709 0.26943 0.51600 0.27981 0.51534 0.26018 0.51654 0.27320 0.51867 0.27482 0.51531 0.26103 0.51587 0.26160 0.51689 0.26479 0.51591 0.27001 0.52120 0.27244 0.51706 0.26400 0.51631 0.26574 0.51428 0.24433 0.51670 0.27468 0.51840 0.24702 0.51569 0.22578 0.51988 0.26533 0.51496 0.27617 0.50930 0.26344 0.51919 0.25712 0.51910 0.25299 0.51917 0.23900 0.52048 0.23367 0.48532 0.16064 0.51438 0.23204 0.51926 0.25544 0.48597 0.16289 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 O O N C C 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 H H H H H H H H H -0.434414 -0.431138 -0.046863 0.305216 -0.549383 -0.555533 -0.559418 -0.441142 0.342986 0.491507 -0.367112 -0.761893 -0.743194 -0.755564 -0.524544 -0.438012 -0.585109 0.282442 -0.220407 0.521024 -0.453205 -0.391462 -0.389132 -0.370154 -0.427881 0.297494 0.235689 0.245775 0.206626 0.218640 0.213487 0.204186 0.224484 0.210264 0.206511 0.223656 0.222532 0.218326 0.214079 0.206368 0.218935 0.217956 0.241384 0.208616 0.234579 0.258529 0.214782 0.208879 0.227262 0.223691 0.227914 0.241831 0.245856 0.354040 0.253582 0.225292 0.351139 0.00000 -9.91639 -9.91480 -9.91461 -9.91039 -9.90983 -9.90981 -9.90871 -9.90806 -9.90702 -9.90694 -9.90590 -9.90311 -9.90082 -9.89762 -9.89751 -9.89196 -9.89057 -9.88675 -9.87841 -9.87788 -9.86858 -0.96916 -0.96659 -0.84092 -0.77857 -0.77509 -0.74200 -0.71811 -0.70041 -0.67666 -0.67425 -0.66787 -0.64753 -0.64052 -0.61300 -0.60463 -0.59841 -0.57307 -0.56281 -0.55666 -0.54755 -0.52690 -0.51250 -0.50143 -0.49023 -0.47885 -0.46214 -0.44635 -0.43811 -0.42844 -0.42360 -0.41657 -0.40970 -0.39840 -0.39586 -0.39015 -0.38683 -0.38202 -0.37985 -0.37505 -0.37056 -0.36067 -0.35482 -0.35064 -0.34588 -0.34068 -0.33722 -0.33451 -0.32676 -0.32457 -0.32008 -0.31649 -0.31329 -0.31169 -0.30812 -0.30073 -0.29736 -0.29202 -0.29106 -0.28706 -0.28278 -0.27840 -0.27461 -0.27050 -0.26231 -0.25796 -0.22582 -0.21692 -0.19679 -0.19031 -0.15589 -0.04024 -0.03781 -0.02566 -0.02274 0.03206 0.03323 0.05447 0.07017 0.07853 0.08247 0.09091 0.09421 0.09901 0.10042 0.10505 0.10807 0.11053 0.11847 0.12020 0.12342 0.13166 0.13577 0.13963 0.14222 0.14477 0.15034 0.15283 0.15470 0.15745 0.15866 0.16092 0.16256 0.16608 0.16715 0.17389 0.17714 0.18140 0.18504 0.18847 0.18971 0.19473 0.20443 0.20605 0.21003 0.21446 0.21526 0.22627 0.23123 0.23445 0.23817 0.24295 0.24572 0.24952 0.25769 0.26501 0.26685 0.27362 0.27942 0.28542 0.28733 0.28939 0.29328 0.29818 0.30076 0.30534 0.31275 0.31542 0.32033 0.32738 0.32980 0.33465 0.33941 0.34586 0.34688 0.35443 0.36300 0.36576 0.36684 0.37165 0.37513 0.37869 0.38106 0.38444 0.38707 0.38958 0.39161 0.39859 0.40397 0.40721 0.41126 0.41533 0.42035 0.42215 0.42381 0.42641 0.43774 0.43855 0.44506 0.45305 0.45541 0.46594 0.46917 0.47202 0.47586 0.47856 0.49229 0.50329 0.51004 0.51863 0.51913 0.52081 0.53128 0.53644 0.53757 0.55843 0.56298 0.56733 0.59046 0.59777 0.61910 0.62515 0.62787 0.64813 0.65227 0.65578 0.67633 0.68665 0.68915 0.70227 0.70597 0.70695 0.71404 0.72523 0.73979 0.74415 0.75137 0.76999 0.79649 0.80008 0.80399 0.82903 0.84156 0.86636 0.86977 0.89008 0.89812 0.91369 0.91808 0.92162 0.94228 0.94969 0.95512 0.96707 0.97303 0.98420 0.99393 1.00295 1.01153 1.02081 1.02184 1.04250 1.04856 1.06035 1.06824 1.07397 1.08207 1.09612 1.10458 1.11356 1.12206 1.14532 1.15036 1.15510 1.15911 1.16930 1.17516 1.18173 1.18770 1.21559 1.22303 1.23828 1.25096 1.26983 1.28704 1.29924 1.30765 1.33242 1.34010 1.36461 1.38985 1.41331 1.42080 1.43875 1.47522 1.47999 1.50827 1.56724 1.64792 1.71825 1.72938 22.30813 22.34079 22.51166 22.52741 22.54531 22.54865 22.57632 22.58239 22.60322 22.63690 22.64412 22.65489 22.66414 22.66909 22.68590 22.68824 22.69640 22.70461 22.71264 22.72583 22.76055 22.78351 22.79149 31.57766 41.52035 41.52067 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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-0.000000072 -0.000001271 0.000001162 0.000001575 -0.000000297 0.000001214 -0.000000286 0.000002755 0.000001086 0.000000810 -0.000000080 0.000001011 -0.000004057 0.000003041 0.000004141 0.000004064 -0.000002651 0.000003719 -0.000000061 0.000001603 -0.000002174 -0.000002420 0.000001148 0.000002539 -0.000000941 0.000005072 0.000003661 -0.000005636 0.000006795 0.000002197 -0.000001559 0.000002660 0.000002698 0.000001072 -0.000000176 -0.000004620 -0.000004165 0.000002820 -0.000002305 0.000000883 -0.000010239 -0.000000979 -0.000001115 0.000002621 -0.000000283 -0.000002718 0.000004129 0.000000794 0.000001542 -0.000003646 -0.000005739 0.000001198 0.000002791 -0.000001761 -0.000005387 0.000002656 0.000000564 0.000001246 -0.000003131 0.000001656 0.000002772 -0.000003206 0.000002075 0.000001507 -0.000003539 322.25159999999977 AuxInfo=1/0/N:12,13,14,19,16,21,22,23,24,25,17,5,11,8,15,7,6,20,10,26,18,9,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3,21.3/rA:57OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s7;s4;s3;s9;s9;s9;s10;s10;s11;s1s15;s16;s17;s18s19;s20;s20;s22;s23;s2s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s21;s22;s23;s1;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000217416 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:12,13,14,19,16,21,22,23,24,25,17,5,11,8,15,7,6,20,10,26,18,9,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3,21.3/rA:57OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s7;s4;s3;s9;s9;s9;s10;s10;s11;s1s15;s16;s17;s18s19;s20;s20;s22;s23;s2s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s21;s22;s23;s1;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22962.inp" -scrdir="/scratch/" chk=000217416-Freq.chk nprocshared=4 mem=7GB #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 000217416 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 16 16 14 12 12 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 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 (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| 0.000486 0.000092 0.083373 0.022896 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.688559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2306.5589684126 322 748 322 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C23H31NO2 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 0 322.25159999999977 AuxInfo=1/0/N:12,13,14,19,16,21,22,23,24,25,17,5,11,8,15,7,6,20,10,26,18,9,4,3,2,1/E:(1,2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,20.3,21.3/rA:57OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s7;s4;s3;s9;s9;s9;s10;s10;s11;s1s15;s16;s17;s18s19;s20;s20;s22;s23;s2s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s19;s21;s22;s23;s1;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4436822 0.0824147 0.0760444 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= 23871 NPrTT= 119955 LenC2= 19832 LenP2D= 60527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.16D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 293 293 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1098.22747160734 -1098.38409859788 -0.156626990539 -1098.70836828487 -0.324269686990 -1098.71791811505 -0.009549830183 -1098.73602072612 -0.018102611070 -1098.73716937440 -0.001148648280 -1098.73721007436 -0.000040699958 -1098.73722231359 -0.000012239238 -1098.73743713864 -0.000214825043 -1098.73745057741 -0.000013438776 -1098.73744834397 0.000002233441 -1098.73745103340 -0.000002689431 -1098.73745110229 -0.000000068885 -1098.73745110273 -0.000000000445 -1098.73745110292 -0.000000000181 -1098.73745110284 0.000000000073 -1098.73745110 16 1.092976995573e+03 -7.168827768148e+03 2.670554353059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334120 IEndB= 334120 NGot= 939524096 MDV= 939310623 LenX= 939310623 LenY= 939206498 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523200 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= 710000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 5.05D+02 9.61D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.25D+02 2.24D+00. 171 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 3.99D-01 4.93D-02. 171 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.45D-04 1.11D-03. 87 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.23D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.37D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.46D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 780 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.155 8.799 226.571 -16.084 -4.381 201.058 553.312 6.417 395.651 -35.240 -16.719 403.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12205.600S Wed Dec 6 17:42:21 2017 -18.79223 -18.78987 -13.97969 -9.96742 -9.96486 -9.91638 -9.91480 -9.91461 -9.91038 -9.90984 -9.90982 -9.90872 -9.90806 -9.90702 -9.90695 -9.90591 -9.90312 -9.90083 -9.89763 -9.89752 -9.89195 -9.89057 -9.88675 -9.87842 -9.87788 -9.86859 -0.96916 -0.96659 -0.84092 -0.77858 -0.77509 -0.74200 -0.71811 -0.70041 -0.67666 -0.67425 -0.66788 -0.64753 -0.64052 -0.61301 -0.60464 -0.59841 -0.57307 -0.56282 -0.55666 -0.54756 -0.52690 -0.51250 -0.50143 -0.49023 -0.47886 -0.46215 -0.44636 -0.43811 -0.42844 -0.42361 -0.41657 -0.40971 -0.39841 -0.39586 -0.39015 -0.38683 -0.38203 -0.37985 -0.37505 -0.37056 -0.36068 -0.35483 -0.35064 -0.34588 -0.34068 -0.33723 -0.33451 -0.32677 -0.32457 -0.32008 -0.31649 -0.31329 -0.31170 -0.30812 -0.30073 -0.29736 -0.29202 -0.29107 -0.28706 -0.28279 -0.27841 -0.27461 -0.27050 -0.26231 -0.25796 -0.22582 -0.21693 -0.19679 -0.19031 -0.15590 -0.04025 -0.03782 -0.02567 -0.02275 0.03205 0.03323 0.05447 0.07017 0.07851 0.08247 0.09089 0.09420 0.09901 0.10043 0.10506 0.10806 0.11052 0.11845 0.12019 0.12341 0.13164 0.13576 0.13961 0.14221 0.14476 0.15033 0.15282 0.15469 0.15744 0.15865 0.16091 0.16256 0.16608 0.16715 0.17388 0.17713 0.18139 0.18504 0.18847 0.18970 0.19472 0.20442 0.20604 0.21000 0.21445 0.21526 0.22627 0.23121 0.23444 0.23815 0.24295 0.24572 0.24953 0.25768 0.26500 0.26683 0.27361 0.27941 0.28540 0.28731 0.28929 0.29327 0.29817 0.30074 0.30531 0.31273 0.31539 0.32032 0.32737 0.32979 0.33463 0.33938 0.34586 0.34687 0.35444 0.36299 0.36576 0.36684 0.37164 0.37513 0.37868 0.38107 0.38442 0.38706 0.38958 0.39160 0.39858 0.40396 0.40720 0.41124 0.41527 0.42031 0.42214 0.42383 0.42640 0.43773 0.43855 0.44506 0.45304 0.45541 0.46593 0.46917 0.47200 0.47587 0.47858 0.49231 0.50329 0.51000 0.51864 0.51913 0.52082 0.53128 0.53644 0.53755 0.55843 0.56295 0.56732 0.59045 0.59776 0.61911 0.62516 0.62788 0.64813 0.65230 0.65580 0.67633 0.68665 0.68917 0.70228 0.70599 0.70696 0.71406 0.72524 0.73978 0.74417 0.75139 0.76999 0.79648 0.80004 0.80401 0.82904 0.84157 0.86637 0.86977 0.89006 0.89810 0.91368 0.91808 0.92161 0.94227 0.94969 0.95512 0.96707 0.97303 0.98419 0.99392 1.00297 1.01151 1.02082 1.02184 1.04249 1.04857 1.06034 1.06823 1.07396 1.08208 1.09613 1.10458 1.11355 1.12205 1.14530 1.15034 1.15510 1.15907 1.16928 1.17513 1.18171 1.18767 1.21559 1.22302 1.23826 1.25095 1.26983 1.28704 1.29921 1.30763 1.33241 1.34010 1.36461 1.38986 1.41331 1.42081 1.43878 1.47521 1.47999 1.50828 1.56722 1.64791 1.71826 1.72938 22.30812 22.34079 22.51166 22.52740 22.54530 22.54865 22.57631 22.58239 22.60322 22.63690 22.64411 22.65489 22.66413 22.66909 22.68589 22.68824 22.69640 22.70460 22.71263 22.72583 22.76056 22.78350 22.79148 31.57764 41.52035 41.52067 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 O O N C C 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 H H H H H H H H H -0.441808 -0.436547 -0.036356 0.301401 -0.554030 -0.580604 -0.509351 -0.462289 0.297662 0.487249 -0.353709 -0.721832 -0.737986 -0.710240 -0.555969 -0.451520 -0.575144 0.282614 -0.215306 0.517042 -0.422644 -0.391843 -0.390688 -0.348800 -0.386955 0.277150 0.237239 0.237541 0.235414 0.236419 0.207579 0.195407 0.220395 0.226440 0.190119 0.221454 0.214196 0.204326 0.212618 0.229975 0.193486 0.208395 0.206611 0.199006 0.247394 0.258796 0.232775 0.203419 0.225115 0.223144 0.220619 0.236388 0.227344 0.353720 0.248089 0.215762 0.351320 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 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.088088 -0.085227 -0.036356 0.301401 -0.079250 -0.108771 -0.106365 -0.015454 0.297662 0.487249 0.057864 -0.090691 -0.106129 -0.057229 -0.297174 -0.218745 -0.146611 0.282614 0.007838 0.517042 -0.202024 -0.155455 -0.163345 -0.100711 -0.171193 0.277150 0.00000 -9.16540616e-01 7.69749255e-01 1.01462074e-01 3.52154847e+02 8.79937068e+00 2.26571077e+02 -1.60840189e+01 -4.38094290e+00 2.01057588e+02 -12.0253 -0.0008 -0.0004 0.0001 2.0695 5.0890 14.1622 18.6034 23.7062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4993 17.9990 23.6781 34.3850 47.2253 55.3737 71.4728 75.2774 84.9254 147.1725 165.5163 176.5610 183.1332 204.6688 223.7795 231.1118 236.3810 250.1198 266.3959 294.3750 295.8764 306.5947 312.2979 335.6334 346.1640 349.0422 356.0420 364.5603 378.1007 381.0999 405.1614 411.6735 421.5699 429.9866 450.1134 459.1421 481.2947 491.6513 517.4738 526.4738 537.2912 592.1923 636.6102 636.9223 649.3844 696.5154 707.4631 717.7216 732.2227 756.7834 777.7101 787.6051 795.7685 802.0365 817.5810 827.4346 851.7472 858.7329 863.7878 872.4288 885.1944 896.0387 914.1865 926.2908 929.4353 935.2897 938.2088 957.5667 959.2999 960.9418 971.3615 984.7350 999.9547 1004.0562 1008.3517 1015.4741 1027.7855 1041.7551 1059.0518 1071.2924 1090.6552 1093.8228 1099.3519 1120.8719 1141.7092 1143.5935 1159.0014 1177.8833 1178.7106 1185.0214 1191.0800 1203.0673 1214.8249 1222.1405 1226.7683 1245.2497 1248.6551 1262.6640 1276.6193 1287.4359 1291.8155 1300.6155 1308.0267 1318.3725 1318.9232 1326.7054 1338.4419 1348.6420 1362.1759 1369.6764 1372.7087 1380.4469 1390.4013 1399.5468 1425.0947 1449.7426 1456.2677 1458.1128 1460.7425 1465.7262 1466.3164 1467.3982 1470.7947 1474.8421 1480.3629 1484.9649 1486.1868 1487.9700 1498.6591 1504.0529 1585.8700 1597.7170 1624.6500 1626.5785 2882.5210 2952.7958 2959.8859 2965.1172 2974.4443 2980.1552 2989.7186 2994.0323 3005.1054 3012.0140 3020.3079 3049.8636 3056.8256 3057.4514 3057.5933 3065.9428 3066.6859 3076.3552 3077.6032 3100.0078 3105.1480 3111.8380 3115.5115 3124.0598 3130.6253 3139.9706 3152.2623 3165.2305 3168.4990 3582.2775 3583.0275 5.0378 3.6911 5.4244 3.7732 5.1450 2.8772 4.1933 4.5680 3.5644 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