Gaussian 09 GINC-KIMIK2021 CBGUSER 000258054 EM64L-G09RevD.01 22-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 397.72869999999966 0 1 AuxInfo=1/0/N:30,29,19,18,28,12,27,26,25,17,24,16,11,7,8,9,10,14,23,22,15,21,13,20,1,6,4,5,3,2/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:56ClOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s2s12;s1s13;s13;s15;s16;s17s18;s2s3s6;s6;s21;s22;s21;s22;s23;s23;s24s26;s25;s27s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s6;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14502.inp" -scrdir="/scratch/" chk=000258054.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 000258054 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 35 16 16 14 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 15 14 20 20 7 8 11 9 10 13 20 21 49 9 31 32 10 33 34 35 36 37 38 12 39 40 14 41 42 15 16 43 44 17 18 45 19 46 19 47 48 22 24 23 25 26 27 28 50 29 51 28 52 30 53 54 30 55 56 1.7235 1.4635 1.3881 1.2109 1.5008 1.5015 1.5002 1.4985 1.5015 1.4411 1.3983 1.4307 1.0279 1.5424 1.1126 1.1119 1.5417 1.1108 1.1125 1.1123 1.1114 1.1104 1.1128 1.5368 1.1117 1.1125 1.523 1.1104 1.1115 1.4122 1.4084 1.1043 1.1057 1.3954 1.3963 1.0885 1.3978 1.0906 1.398 1.0898 1.0881 1.4482 1.381 1.4199 1.4302 1.4304 1.4328 1.4197 1.0955 1.3727 1.0909 1.3718 1.088 1.3716 1.0894 1.0908 1.4245 1.0887 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 9 9 10 20 20 21 4 4 4 9 9 31 4 4 4 10 10 33 5 5 5 7 7 35 5 5 5 8 8 37 4 4 4 12 12 39 11 11 11 14 14 41 5 5 15 2 2 2 12 12 43 1 1 13 13 13 18 15 15 19 16 16 19 17 17 18 2 2 3 6 6 22 21 21 23 22 22 26 21 21 28 22 22 29 23 23 28 23 23 30 24 24 26 25 25 30 27 27 29 2 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 20 8 11 11 10 13 13 21 49 49 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 12 39 40 39 40 40 14 41 42 41 42 42 15 16 16 12 43 44 43 44 44 13 17 17 18 45 45 19 46 46 19 47 47 18 48 48 3 6 6 22 24 24 23 25 25 26 27 27 28 50 50 29 51 51 28 52 52 30 53 53 26 54 54 30 55 55 29 56 56 116.4081 109.5196 111.1552 110.6696 110.1471 114.9738 113.2171 124.8724 117.465 117.6603 109.3544 112.8497 108.4177 109.636 109.1936 107.31 109.1383 108.4562 112.9812 109.0448 109.5101 107.6315 108.335 112.8957 108.6266 109.5956 109.4134 107.9291 108.5766 109.5694 111.8424 109.5618 109.9025 107.3664 108.6477 113.1373 108.5368 110.3256 109.4025 106.7175 110.9729 109.8653 110.5267 110.4772 109.7204 105.1262 118.0561 123.9181 117.9151 109.4315 108.7236 100.3418 112.9515 113.599 110.9642 120.4156 117.9518 121.6275 120.5541 120.1243 119.3204 119.4814 120.1066 120.4102 120.5981 119.5654 119.8357 119.8212 119.9059 120.2727 123.8645 106.4644 129.6704 117.3687 121.7536 120.8777 117.8827 123.4263 118.691 120.088 119.2211 120.6909 119.9895 121.309 118.7015 120.9548 119.2724 119.7728 120.2622 118.7577 120.9801 120.6842 118.4331 120.8827 120.8999 118.1933 120.9068 120.2748 120.8875 118.8377 120.1741 121.0028 118.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 21 21 49 49 20 20 49 49 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 4 4 4 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 5 5 16 16 5 5 15 15 1 1 13 13 13 13 45 45 15 15 46 46 16 16 47 47 6 6 24 24 6 6 22 22 21 21 25 25 21 21 23 23 22 22 27 27 22 22 26 26 21 21 50 50 22 22 51 51 23 23 52 52 23 23 53 53 25 25 55 55 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 14 14 14 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 20 20 20 20 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 30 30 30 30 30 30 30 30 12 43 44 3 6 9 31 32 9 31 32 10 33 34 10 33 34 12 39 40 12 39 40 7 35 36 7 35 36 8 37 38 8 37 38 15 16 15 16 2 3 2 3 22 24 22 24 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 14 41 42 14 41 42 14 41 42 2 43 44 2 43 44 2 43 44 1 17 1 17 18 45 18 45 19 46 19 46 19 47 19 47 18 48 18 48 17 48 17 48 23 25 23 25 28 50 28 50 26 27 26 27 29 51 29 51 28 52 28 52 30 53 30 53 26 54 26 54 30 55 30 55 24 54 24 54 29 56 29 56 27 56 27 56 76.5087 -47.2833 -163.7622 2.2067 -178.0718 -60.7749 61.5362 -179.7373 176.6265 -61.0623 57.6642 60.5861 179.2679 -61.4977 -176.5269 -57.845 61.3893 -77.3909 45.4881 163.731 160.677 -76.444 41.7989 -61.1065 60.4602 -179.871 169.5405 -68.8928 50.776 61.1993 -179.1736 -60.2417 -168.5055 -48.8784 70.0535 -152.8178 23.2698 79.3592 -104.5532 -178.7855 0.9141 0.6418 -179.6586 -179.934 0.0267 0.6397 -179.3996 60.3886 -63.187 178.6538 -63.8274 172.5971 54.4379 178.8687 55.2932 -62.866 -60.2177 -179.8496 62.4057 -178.5315 61.8365 -55.9082 63.9352 -55.6967 -173.4414 -175.5279 -53.0579 62.5078 59.9137 -177.6164 -62.0506 -57.1954 65.2745 -179.1598 172.7963 -65.9353 61.5824 50.682 171.9504 -60.5319 -64.7702 56.4982 -175.9841 -2.5819 176.5773 -178.908 0.2511 -175.8605 4.5402 0.2322 -179.367 178.742 -0.7598 -0.4372 -179.939 -0.5297 179.7772 179.0728 -0.6203 0.1375 -179.7177 179.6378 -0.2175 0.3412 -179.8041 -179.9665 -0.1118 179.9687 -0.0229 0.0076 -179.984 -179.9634 0.0605 -0.004 -179.9801 -0.0065 179.994 179.9855 -0.014 -179.9975 0.0184 0.0109 -179.9731 0.0018 179.9926 -179.9987 -0.0079 0.0072 -179.991 -179.9923 0.0095 -0.0009 -179.9852 179.9758 -0.0085 -0.0008 -179.9963 179.9832 -0.0124 0.002 179.9859 -179.9886 -0.0047 0.0031 -179.9984 -179.9988 -0.0003 -0.0064 179.9951 179.9893 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 336 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 56 56 56 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= 27966 NPrTT= 141422 LenC2= 18842 LenP2D= 56407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 3.87D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00325 0.00430 0.00461 0.00558 0.00728 0.00824 0.00946 0.01258 0.01291 0.01488 0.01621 0.01677 0.01688 0.01714 0.01727 0.01730 0.01767 0.01858 0.01878 0.01939 0.01968 0.02008 0.02009 0.02059 0.02061 0.02101 0.02101 0.02103 0.02116 0.02127 0.02128 0.02131 0.02139 0.02177 0.02250 0.02277 0.02516 0.02957 0.03736 0.03937 0.04099 0.04470 0.04685 0.04832 0.05038 0.05278 0.05382 0.05514 0.05677 0.06068 0.06144 0.06748 0.07593 0.08025 0.08548 0.08763 0.08817 0.08886 0.08932 0.09262 0.09598 0.11681 0.11969 0.12535 0.12739 0.13748 0.14507 0.14947 0.15715 0.15984 0.15996 0.15999 0.16000 0.16000 0.16000 0.16004 0.16006 0.16026 0.16027 0.16181 0.17137 0.19407 0.20081 0.21027 0.21874 0.21995 0.22035 0.22079 0.22129 0.22339 0.22609 0.22664 0.23137 0.23607 0.24473 0.24734 0.24917 0.25165 0.25854 0.27079 0.27151 0.27667 0.28411 0.28986 0.29481 0.30206 0.30390 0.31752 0.32170 0.32312 0.32320 0.32340 0.32351 0.32381 0.32407 0.32415 0.32434 0.32475 0.32487 0.32523 0.32628 0.33069 0.33108 0.33271 0.33810 0.34692 0.34722 0.34748 0.34839 0.34879 0.34912 0.34958 0.35015 0.35024 0.35073 0.35163 0.35451 0.37057 0.37620 0.37848 0.38716 0.39754 0.39909 0.40452 0.41377 0.41408 0.42708 0.43137 0.43653 0.44583 0.45216 0.45974 0.46313 0.47236 0.47784 0.48569 0.49264 0.49687 0.50617 0.55542 0.90786 RFO step: Lambda=-4.10034105D-08. 1 2 0.00118846 0.00000064 0.00000027 0.00000007 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 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 3.47206 2.80980 2.66674 2.37394 2.80466 2.80888 2.80324 2.79286 2.81020 2.67483 2.61783 2.68324 1.92803 2.91052 2.11616 2.08659 2.90125 2.09012 2.11420 2.10830 2.08659 2.07815 2.10538 2.91864 2.11985 2.09447 2.90060 2.08861 2.08814 2.70042 2.70250 2.08917 2.08442 2.65537 2.66324 2.06784 2.67209 2.06780 2.66905 2.07042 2.06810 2.74273 2.65313 2.74080 2.71360 2.70832 2.71107 2.69359 2.06280 2.64098 2.07300 2.63528 2.07069 2.63641 2.07210 2.06982 2.70031 2.06984 2.06964 2.01755 1.91690 1.97403 1.95526 1.94353 2.07359 2.08687 2.23686 1.98586 2.06046 1.93697 1.94106 1.90890 1.89679 1.89337 1.88542 1.92334 1.89482 1.95317 1.90476 1.89690 1.89009 1.91859 1.94841 1.90492 1.89658 1.90015 1.89447 1.92385 1.91837 1.91235 1.91546 1.89940 1.89405 1.96758 1.94890 1.86990 1.91318 1.89707 1.86306 1.93617 1.89619 1.93520 1.91729 1.89371 1.88462 2.14320 2.12039 2.01884 1.93938 1.89658 1.80960 1.94154 1.95084 1.92107 2.10662 2.03108 2.14379 2.13087 2.07137 2.08069 2.09272 2.08260 2.10741 2.10246 2.08369 2.09687 2.07703 2.09304 2.11303 2.17074 1.87136 2.24106 2.05442 2.12679 2.10198 2.06378 2.15832 2.06109 2.09321 2.08010 2.10987 2.09754 2.08354 2.10211 2.11863 2.11593 2.04862 2.09542 2.07778 2.10998 2.11710 2.06522 2.10087 2.11444 2.07015 2.09859 2.10057 2.09212 2.09050 2.08888 2.10308 2.09122 1.49176 -0.64999 -2.69320 0.02987 -3.11898 -1.01751 1.09636 -3.10582 3.06714 -1.10217 0.97883 1.02093 3.10613 -1.09190 -3.05310 -0.96790 1.11725 -1.25010 0.91281 2.94691 2.85522 -1.26505 0.76905 -0.98555 1.12047 -3.06846 2.76591 -1.41125 0.68300 0.99992 3.11347 -1.08987 -2.75675 -0.64321 1.43663 -2.76379 0.33410 1.03805 -2.14725 -3.13374 0.00021 0.00352 3.13747 -3.12168 0.02083 0.02440 -3.11627 0.99649 -1.14051 3.08231 -1.14324 3.00294 0.94258 3.09405 0.95705 -1.10331 -1.01035 -3.12562 1.08727 -3.08951 1.07840 -0.99189 1.13578 -0.97950 -3.04979 -3.04325 -0.93401 1.13446 1.05744 -3.11651 -1.04804 -0.97288 1.13637 -3.07835 3.05716 -1.11044 1.04481 0.96043 3.07601 -1.05192 -1.09616 1.01943 -3.10851 0.05884 3.13566 -3.04140 0.03541 -3.11282 0.05354 -0.01198 -3.12882 3.05016 -0.05918 -0.02927 -3.13861 -0.01736 -3.13964 3.09935 -0.02293 -0.00185 -3.12993 3.10703 -0.02106 0.02446 -3.13080 -3.13659 -0.00866 -3.13788 0.00384 0.00281 -3.13866 3.13966 -0.00119 -0.00099 3.14134 -0.00262 3.13980 3.13885 -0.00191 -3.13993 0.00406 0.00179 -3.13741 0.00063 -3.14089 3.14137 -0.00015 0.00058 -3.14140 -3.14017 0.00104 -0.00111 -3.14122 3.13974 -0.00037 -0.00030 -3.14120 3.13899 -0.00191 0.00128 3.14136 -3.14038 -0.00030 0.00093 -3.14147 -3.14026 0.00052 -0.00109 3.14131 3.13981 -0.00098 -0.00004 0.00001 0.00003 0.00004 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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0.00018 0.00019 0.00025 0.00000 0.00005 -0.00023 -0.00012 -0.00002 0.00009 0.00052 0.00054 0.00031 0.00032 0.00021 0.00018 0.00018 0.00012 0.00010 0.00009 0.00009 0.00006 0.00006 0.00015 0.00001 0.00016 0.00018 0.00004 0.00019 0.00013 -0.00001 0.00014 -0.00034 -0.00044 -0.00039 -0.00026 -0.00036 -0.00030 -0.00031 -0.00041 -0.00035 -0.00081 -0.00088 -0.00087 -0.00079 -0.00086 -0.00085 -0.00075 -0.00082 -0.00081 0.00005 0.00011 0.00000 0.00006 -0.00006 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00008 -0.00006 -0.00001 -0.00008 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00007 0.00004 0.00003 -0.00001 0.00005 0.00008 0.00004 0.00007 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 -0.00006 -0.00004 0.00000 0.00006 0.00003 0.00009 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00006 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00002 3.47183 2.80978 2.66682 2.37398 2.80474 2.80900 2.80337 2.79280 2.81014 2.67482 2.61783 2.68320 1.92805 2.91053 2.11615 2.08660 2.90130 2.09013 2.11418 2.10830 2.08660 2.07817 2.10538 2.91864 2.11985 2.09448 2.90064 2.08859 2.08812 2.70046 2.70250 2.08915 2.08445 2.65538 2.66323 2.06783 2.67208 2.06779 2.66902 2.07041 2.06810 2.74274 2.65316 2.74081 2.71358 2.70832 2.71106 2.69357 2.06281 2.64099 2.07299 2.63527 2.07068 2.63641 2.07209 2.06982 2.70030 2.06983 2.06963 2.01761 1.91685 1.97390 1.95514 1.94351 2.07359 2.08701 2.23691 1.98582 2.06045 1.93694 1.94111 1.90882 1.89685 1.89335 1.88543 1.92337 1.89478 1.95312 1.90478 1.89693 1.89011 1.91856 1.94842 1.90492 1.89664 1.90014 1.89445 1.92392 1.91844 1.91235 1.91548 1.89935 1.89394 1.96755 1.94883 1.86993 1.91323 1.89709 1.86307 1.93619 1.89622 1.93524 1.91718 1.89372 1.88463 2.14324 2.12034 2.01885 1.93938 1.89651 1.80967 1.94157 1.95082 1.92107 2.10667 2.03110 2.14372 2.13090 2.07134 2.08068 2.09278 2.08259 2.10737 2.10243 2.08373 2.09686 2.07703 2.09303 2.11304 2.17064 1.87141 2.24111 2.05444 2.12681 2.10194 2.06381 2.15829 2.06109 2.09319 2.08010 2.10989 2.09755 2.08351 2.10212 2.11864 2.11596 2.04859 2.09543 2.07779 2.10997 2.11710 2.06522 2.10087 2.11445 2.07015 2.09858 2.10057 2.09209 2.09052 2.08887 2.10307 2.09124 1.49191 -0.64982 -2.69303 0.02973 -3.11901 -1.01757 1.09639 -3.10578 3.06738 -1.10185 0.97916 1.02079 3.10600 -1.09207 -3.05353 -0.96831 1.11680 -1.24863 0.91426 2.94835 2.85695 -1.26334 0.77074 -0.98570 1.12039 -3.06857 2.76553 -1.41157 0.68266 0.99991 3.11356 -1.08987 -2.75659 -0.64294 1.43682 -2.76360 0.33434 1.03804 -2.14720 -3.13397 0.00010 0.00349 3.13756 -3.12116 0.02136 0.02472 -3.11595 0.99670 -1.14033 3.08249 -1.14312 3.00304 0.94267 3.09414 0.95711 -1.10325 -1.01020 -3.12561 1.08743 -3.08932 1.07844 -0.99170 1.13591 -0.97951 -3.04965 -3.04359 -0.93445 1.13408 1.05717 -3.11687 -1.04834 -0.97319 1.13596 -3.07870 3.05636 -1.11131 1.04394 0.95964 3.07516 -1.05278 -1.09691 1.01861 -3.10933 0.05889 3.13577 -3.04140 0.03548 -3.11288 0.05349 -0.01199 -3.12881 3.05018 -0.05920 -0.02932 -3.13869 -0.01741 -3.13965 3.09927 -0.02296 -0.00187 -3.12992 3.10704 -0.02101 0.02454 -3.13075 -3.13656 -0.00867 -3.13783 0.00392 0.00284 -3.13859 3.13963 -0.00124 -0.00100 3.14131 -0.00265 3.13979 3.13879 -0.00195 -3.13993 0.00411 0.00182 -3.13732 0.00062 -3.14088 3.14136 -0.00015 0.00060 -3.14139 -3.14013 0.00106 -0.00112 -3.14122 3.13975 -0.00035 -0.00030 -3.14118 3.13893 -0.00195 0.00130 3.14138 -3.14038 -0.00030 0.00095 -3.14148 -3.14024 0.00052 -0.00111 3.14131 3.13977 -0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.006378 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.367609e-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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 15 14 20 20 7 8 11 9 10 13 20 21 49 9 31 32 10 33 34 35 36 37 38 12 39 40 14 41 42 15 16 43 44 17 18 45 19 46 19 47 48 22 24 23 25 26 27 28 50 29 51 28 52 30 53 54 30 55 56 1.8373 1.4869 1.4112 1.2562 1.4842 1.4864 1.4834 1.4779 1.4871 1.4155 1.3853 1.4199 1.0203 1.5402 1.1198 1.1042 1.5353 1.106 1.1188 1.1157 1.1042 1.0997 1.1141 1.5445 1.1218 1.1083 1.5349 1.1052 1.105 1.429 1.4301 1.1055 1.103 1.4052 1.4093 1.0943 1.414 1.0942 1.4124 1.0956 1.0944 1.4514 1.404 1.4504 1.436 1.4332 1.4346 1.4254 1.0916 1.3975 1.097 1.3945 1.0958 1.3951 1.0965 1.0953 1.4289 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 8 9 9 10 20 20 21 4 4 4 9 9 31 4 4 4 10 10 33 5 5 5 7 7 35 5 5 5 8 8 37 4 4 4 12 12 39 11 11 11 14 14 41 5 5 15 2 2 2 12 12 43 1 1 13 13 13 18 15 15 19 16 16 19 17 17 18 2 2 3 6 6 22 21 21 23 22 22 26 21 21 28 22 22 29 23 23 28 23 23 30 24 24 26 25 25 30 27 27 29 2 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 20 8 11 11 10 13 13 21 49 49 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 12 39 40 39 40 40 14 41 42 41 42 42 15 16 16 12 43 44 43 44 44 13 17 17 18 45 45 19 46 46 19 47 47 18 48 48 3 6 6 22 24 24 23 25 25 26 27 27 28 50 50 29 51 51 28 52 52 30 53 53 26 54 54 30 55 55 29 56 56 115.5969 109.83 113.1036 112.0281 111.3558 118.8081 119.5691 128.1624 113.7813 118.0558 110.9803 111.2147 109.3717 108.6778 108.4821 108.0268 110.1995 108.5654 111.9083 109.1348 108.6843 108.294 109.9274 111.6357 109.1436 108.6662 108.8707 108.545 110.2286 109.9143 109.5694 109.7477 108.8277 108.5209 112.7342 111.6636 107.1373 109.6173 108.694 106.7455 110.9344 108.6437 110.879 109.8524 108.5018 107.9807 122.796 121.4897 115.6708 111.1183 108.6657 103.6827 111.2422 111.7751 110.0693 120.7007 116.3721 122.8303 122.0898 118.6807 119.2145 119.9041 119.3241 120.7455 120.4618 119.3869 120.142 119.005 119.9226 121.0678 124.374 107.2212 128.4033 117.7097 121.8559 120.4344 118.2459 123.6626 118.0915 119.9319 119.1812 120.8869 120.1801 119.378 120.4419 121.3888 121.2338 117.3773 120.0589 119.048 120.893 121.3008 118.3285 120.3707 121.1486 118.611 120.2403 120.3536 119.8697 119.7766 119.684 120.4978 119.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 21 21 49 49 20 20 49 49 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 4 4 4 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 5 5 16 16 5 5 15 15 1 1 13 13 13 13 45 45 15 15 46 46 16 16 47 47 6 6 24 24 6 6 22 22 21 21 25 25 21 21 23 23 22 22 27 27 22 22 26 26 21 21 50 50 22 22 51 51 23 23 52 52 23 23 53 53 25 25 55 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 14 14 14 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 20 20 20 20 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 30 30 30 30 30 30 30 12 43 44 3 6 9 31 32 9 31 32 10 33 34 10 33 34 12 39 40 12 39 40 7 35 36 7 35 36 8 37 38 8 37 38 15 16 15 16 2 3 2 3 22 24 22 24 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 14 41 42 14 41 42 14 41 42 2 43 44 2 43 44 2 43 44 1 17 1 17 18 45 18 45 19 46 19 46 19 47 19 47 18 48 18 48 17 48 17 48 23 25 23 25 28 50 28 50 26 27 26 27 29 51 29 51 28 52 28 52 30 53 30 53 26 54 26 54 30 55 30 55 24 54 24 54 29 56 29 56 27 56 27 85.4714 -37.2419 -154.3088 1.7112 -178.7043 -58.2993 62.8166 -177.9506 175.7344 -63.1498 56.0831 58.4949 177.9683 -62.5615 -174.9297 -55.4563 64.0139 -71.6256 52.3003 168.8455 163.5922 -72.4819 44.0633 -56.4681 64.1984 -175.8099 158.4749 -80.8586 39.1331 57.2915 178.3885 -62.4452 -157.9503 -36.8533 82.3131 -158.3537 19.1423 59.4756 -123.0284 -179.55 0.0123 0.2015 179.7638 -178.8594 1.1933 1.3983 -178.5491 57.0948 -65.3464 176.6033 -65.5028 172.056 54.0057 177.2762 54.8351 -63.2153 -57.8887 -179.0851 62.296 -177.0156 61.788 -56.8309 65.0754 -56.1209 -174.7399 -174.3654 -53.5146 65.0 60.5866 -178.5627 -60.0481 -55.7416 65.1091 -176.3763 175.1626 -63.6234 59.8632 55.0286 176.2426 -60.2708 -62.8053 58.4088 -178.1047 3.3714 179.6601 -174.2596 2.0291 -178.3513 3.0673 -0.6866 -179.268 174.7615 -3.3908 -1.6769 -179.8292 -0.9944 -179.888 177.5796 -1.314 -0.1059 -179.3321 178.0197 -1.2064 1.4017 -179.3813 -179.7131 -0.4961 -179.7874 0.2198 0.1608 -179.832 179.8895 -0.0685 -0.0564 179.9856 -0.1503 179.8974 179.8429 -0.1094 -179.9046 0.2324 0.1026 -179.7604 0.036 -179.96 179.9874 -0.0085 0.0334 -179.9888 -179.9185 0.0594 -0.0636 -179.9786 179.8939 -0.0211 -0.0174 -179.9774 179.8507 -0.1093 0.0733 179.987 -179.9308 -0.0172 0.0535 -179.9931 -179.9239 0.0295 -0.0623 179.9839 179.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.72869999999966 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-0.00132 0.02251 -0.01153 -0.01397 -0.01450 -0.04343 -0.02190 0.01947 0.00258 0.04899 -0.00285 -0.08146 -0.02659 -0.01510 -0.01710 -0.09726 0.00846 0.00526 -0.00009 0.06541 0.03532 0.00296 0.01504 0.03093 -0.00797 -0.01845 -0.13425 0.03842 0.03105 -0.01089 -0.01169 -0.00174 0.00131 0.00028 -0.00131 0.00030 -0.00182 -0.00007 -0.00001 0.00003 0.00019 0.00000 -0.00011 0.00028 -0.00003 0.00002 -0.00001 0.00053 0.00086 0.00017 -0.11637 -0.00888 0.10351 -0.01424 -0.03223 0.01511 0.01508 0.04024 -0.86166 -0.23625 0.08241 0.13243 0.10101 0.13494 0.24985 0.00080 -0.07487 -0.11106 -0.08325 0.04895 -0.10779 -0.19875 0.43665 -0.01818 0.01997 0.11492 -0.03379 0.02286 0.04534 0.02151 -0.01469 0.07830 0.01854 0.10621 0.11128 -0.30381 0.08497 -0.17436 -0.00766 -0.06281 -0.10699 -0.62618 0.46766 -0.40180 0.05453 -0.02000 -0.18354 0.40203 -0.03113 0.28727 -0.07260 0.00338 -0.00030 0.13056 -0.12891 0.03067 0.11200 0.84632 -0.03477 -0.06798 0.04904 -0.05858 0.34438 -0.08137 0.10864 0.42869 -0.19570 0.28555 0.06282 -0.33909 -0.19650 -0.25389 -0.64311 -0.95377 -1.63906 -0.99796 -0.47613 0.08450 0.50285 -0.10246 -0.41640 0.58083 -1.35844 0.12064 0.11631 0.58062 -0.96862 0.83858 -0.17742 -0.41203 -0.27389 -0.07255 0.06681 0.10732 -0.14986 0.11409 -0.03522 -0.44979 -0.00832 -0.72813 0.41453 -0.72639 -0.18088 0.54534 0.00980 -0.46977 0.61789 0.57406 0.61578 0.81760 -0.49833 0.37955 -0.65759 -0.02285 0.55653 0.23005 0.60462 1.29413 0.03639 -0.05808 -0.04176 0.33159 -0.28358 -0.25785 -0.02318 -0.67056 -1.68239 -1.62947 0.56115 -0.09494 -0.20019 -0.00027 -0.04358 0.18328 0.33784 0.06326 0.41707 -0.33175 -0.01578 1.46957 0.42154 0.53605 -0.68500 0.18120 -0.01836 0.10506 -0.24207 -0.04959 -0.14983 0.09837 -0.38751 -0.24327 0.18462 -0.28068 -0.19543 0.08581 -0.14791 -0.16701 -0.84098 -0.18107 -0.27298 -0.98865 -0.46021 -0.47603 -0.50382 0.23894 0.16534 -0.03951 0.02491 -0.02706 -0.04260 -0.28226 -0.02222 -0.45278 0.84515 -0.60867 -0.30350 -0.70567 -1.09887 -1.32814 -0.06462 -0.07226 -0.30081 1.67983 1.97048 0.28435 0.74512 -0.26397 0.12210 -0.54205 0.30928 0.68557 0.08705 1.58432 0.37697 -0.49296 0.10659 -0.61804 -1.21856 0.45118 -2.33529 -0.07604 0.04074 0.02336 0.00027 -0.11302 0.03579 0.00023 -0.00014 -0.00029 -0.00044 -0.04733 0.00423 0.00571 -0.08882 -0.00065 0.00003 0.00013 0.06299 0.01430 -0.06462 -0.00034 -0.00310 -0.02525 -0.00027 -0.00131 -0.01143 0.02155 0.00010 0.00007 -0.00906 0.09045 0.03767 -0.00014 -0.01463 0.00027 -0.00126 0.00008 -0.00619 -0.00017 -0.00008 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 0.9197 -1.5281 1.7152 2.4744 -175.1204 -179.6619 -172.9158 -0.6192 3.7910 6.8421 0.7790 -3.7625 2.9835 -0.6192 3.7910 6.8421 328.4536 -25.0257 5.6900 59.3224 -190.9865 -19.5765 127.8401 -10.6042 6.7965 -37.1481 -33738.4179 -2350.5790 -1887.4147 652.2479 -39.0698 1022.5703 -315.4439 -503.9870 -384.7568 -6224.3315 -6004.9106 -699.5701 55.5748 -28.1439 230.1904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.72869999999966 AuxInfo=1/0/N:30,29,19,18,28,12,27,26,25,17,24,16,11,7,8,9,10,14,23,22,15,21,13,20,1,6,4,5,3,2/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:56ClOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s2s12;s1s13;s13;s15;s16;s17s18;s2s3s6;s6;s21;s22;s21;s22;s23;s23;s24s26;s25;s27s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s6;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3666785 0.0334201 0.0323875 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= 319 323 323 323 323 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 27966 NPrTT= 141422 LenC2= 18506 LenP2D= 55405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 4.06D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 317 317 317 317 317 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1702.66284938570 -1702.67856782574 -0.015718440042 -1703.01268192994 -0.334114104206 -1702.95785190297 0.054830026977 -1703.16475047666 -0.206898573694 -1703.17689392791 -0.012143451244 -1703.17844124337 -0.001547315460 -1703.17860502232 -0.000163778956 -1703.17861887527 -0.000013852950 -1703.17847321768 0.000145657596 -1703.17847962078 -0.000006403101 -1703.17847686005 0.000002760726 -1703.17848079060 -0.000003930549 -1703.17848088584 -0.000000095239 -1703.17848088741 -0.000000001573 -1703.17848088752 -0.000000000107 -1703.17848088749 0.000000000031 -1703.17848089 17 1.696578657873e+03 -9.423576787311e+03 3.305786058151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411782 IEndB= 411782 NGot= 939524096 MDV= 939258915 LenX= 939258915 LenY= 939128874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61826922e-01 -6.01191471e-01 6.74827567e-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 17 8 8 7 7 7 6 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 -0.004465990 0.044470911 0.013185456 0.009750339 -0.004600264 0.013377320 -0.020854510 0.022072974 -0.058697679 -0.005463907 0.017343248 -0.001990795 0.005493161 -0.018413308 0.003651583 0.004676020 -0.001336999 -0.010409695 0.005063847 -0.011145515 0.004460377 0.001720680 -0.009950705 0.004205810 -0.002966874 0.008798394 -0.004280799 -0.002417972 0.012061625 0.000281040 -0.001768277 -0.013813943 0.003719096 -0.002147801 -0.001901224 -0.002913534 0.010191361 0.013349217 0.000491576 0.003321141 -0.000645481 0.005815110 -0.001035925 -0.029522444 -0.007569673 0.006545322 -0.001207545 -0.000022766 -0.007618191 0.001600576 0.000439266 0.000042433 -0.011015751 -0.003877886 -0.007747301 -0.006201402 -0.003569079 0.030401439 -0.026288883 0.054625357 -0.005574163 -0.000132247 0.024159040 -0.011055948 0.006157882 0.005646076 0.011123092 -0.005360709 -0.011655112 -0.007298043 0.007281411 -0.017991141 -0.014990568 0.010271335 -0.004584256 0.013234847 -0.008884580 0.002755230 -0.003880222 0.004613098 -0.014774796 -0.010326792 0.007501823 -0.006264023 0.011999654 -0.008710207 0.007319039 0.005857072 -0.005929189 0.015101848 -0.002508987 0.002819258 0.001183772 -0.004481317 0.000267312 0.001156445 0.000980241 -0.000907098 -0.002497082 -0.000576468 0.001174392 -0.003049347 0.001053971 0.000177845 0.002635595 -0.000734595 0.000685566 0.003852983 0.003423756 -0.000532235 -0.003302238 0.002041055 -0.001161406 -0.002150046 -0.001872828 0.002555971 -0.003287044 -0.000749148 -0.002385558 -0.002543783 -0.001375589 0.005297474 0.002415926 0.000601297 0.004805526 0.003475268 -0.002891015 0.001351766 -0.000338651 -0.007430415 0.003281579 -0.002813434 0.004021890 -0.000708420 -0.000079101 -0.001873930 0.002094499 0.000088860 0.000257236 -0.003854776 -0.001160104 -0.003952046 -0.001888756 -0.001659728 -0.006292651 0.005112552 -0.006655946 0.002242552 -0.001945736 0.003586203 0.000261378 -0.000997194 0.005493193 0.003679737 -0.001843859 -0.003536501 0.002897729 -0.001382808 -0.003306187 0.000134072 0.000377916 -0.003062760 -0.000208775 -0.000538235 0.004568223 0.003544927 -0.002317673 0.000353499 0.058697679 0.010481258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1703.19798018571 -1703.19801783527 -0.000037649555 -1703.19801725415 0.000000581118 -1703.19801806038 -0.000000806233 -1703.19801809428 -0.000000033891 -1703.19801810591 -0.000000011634 -1703.19801810691 -0.000000001001 -1703.19801810700 -0.000000000090 -1703.19801810706 -0.000000000062 -1703.19801811 9 1.695664207448e+03 -9.347555943344e+03 3.268153754664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411782 IEndB= 411782 NGot= 939524096 MDV= 939258915 LenX= 939258915 LenY= 939128874 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698471 -18.805131 -18.757166 -14.051252 -14.013349 -13.993764 -10.054874 -9.961806 -9.959593 -9.958301 -9.954544 -9.930122 -9.928090 -9.927228 -9.924917 -9.922550 -9.922107 -9.920503 -9.918891 -9.915047 -9.914518 -9.912646 -9.911926 -9.909822 -9.908336 -9.908326 -9.906837 -9.904133 -9.901701 -9.899758 -9.177500 -7.003105 -6.989717 -6.989218 -1.014278 -0.933872 -0.879698 -0.875318 -0.838081 -0.796499 -0.793092 -0.753360 -0.749841 -0.723641 -0.706515 -0.697884 -0.687145 -0.677984 -0.666881 -0.662315 -0.639219 -0.608740 -0.591479 -0.580636 -0.570996 -0.561522 -0.550431 -0.542570 -0.532208 -0.521484 -0.505146 -0.501239 -0.482464 -0.476388 -0.461246 -0.444204 -0.443914 -0.437880 -0.431840 -0.427167 -0.423695 -0.417418 -0.411182 -0.408668 -0.401708 -0.399563 -0.394422 -0.391789 -0.387421 -0.380038 -0.377838 -0.376365 -0.368932 -0.360119 -0.357634 -0.349813 -0.347434 -0.338253 -0.337266 -0.329546 -0.328495 -0.321935 -0.315698 -0.310932 -0.308504 -0.306196 -0.303242 -0.302808 -0.299021 -0.292266 -0.282650 -0.281465 -0.261418 -0.254780 -0.245591 -0.238175 -0.235552 -0.227057 -0.219477 -0.186211 -0.172930 -0.168783 -0.075382 -0.046121 -0.042310 -0.035655 -0.029643 -0.013422 0.009595 0.037861 0.048557 0.053851 0.070126 0.078149 0.083164 0.091482 0.091987 0.104083 0.106437 0.109955 0.112033 0.113008 0.116913 0.123554 0.126991 0.129310 0.131365 0.133374 0.137883 0.140363 0.144235 0.145111 0.145838 0.149161 0.156795 0.165709 0.167752 0.172169 0.177188 0.181102 0.182771 0.188420 0.189404 0.191762 0.195116 0.197542 0.199768 0.202088 0.208760 0.213122 0.219059 0.223094 0.227425 0.231495 0.234385 0.238594 0.240844 0.246522 0.249735 0.256473 0.258357 0.264496 0.271704 0.272759 0.279923 0.282833 0.284023 0.296546 0.300411 0.301186 0.309218 0.313013 0.318077 0.319530 0.327971 0.331172 0.331558 0.343775 0.344508 0.346757 0.347244 0.349701 0.353175 0.355556 0.360824 0.363242 0.366782 0.369395 0.370871 0.373168 0.377800 0.381038 0.383329 0.385848 0.389326 0.394270 0.395828 0.399015 0.400323 0.401955 0.408196 0.411657 0.417469 0.420920 0.423483 0.428594 0.431966 0.433937 0.434038 0.448565 0.451721 0.460593 0.464386 0.473866 0.478863 0.480835 0.488060 0.491191 0.501136 0.512938 0.521924 0.532236 0.538818 0.541750 0.561893 0.566629 0.578486 0.581052 0.589164 0.596145 0.604096 0.607110 0.616079 0.622482 0.629344 0.634763 0.640874 0.645865 0.658947 0.676496 0.685791 0.707436 0.712010 0.717150 0.730760 0.732928 0.741148 0.754972 0.765613 0.778778 0.784692 0.795561 0.820920 0.829068 0.831256 0.844659 0.847800 0.862535 0.876940 0.879246 0.898636 0.902662 0.919581 0.927261 0.929148 0.933843 0.939165 0.954863 0.957898 0.966135 0.968630 0.982351 0.997111 0.999780 1.003696 1.011491 1.016767 1.019786 1.032697 1.048179 1.054525 1.057133 1.077397 1.082634 1.092427 1.114514 1.129999 1.138579 1.142681 1.146351 1.158762 1.165098 1.173449 1.180963 1.185394 1.198875 1.214987 1.218917 1.243029 1.255373 1.279267 1.285746 1.312248 1.317872 1.322492 1.358362 1.399357 1.434214 1.461100 1.465742 1.488466 1.531949 1.569953 1.593922 1.705017 1.742667 5.895146 5.917797 5.952727 8.838160 22.262646 22.286384 22.383642 22.474343 22.484400 22.528932 22.540187 22.564703 22.570521 22.572302 22.576461 22.593855 22.616732 22.630091 22.651164 22.655692 22.661740 22.670422 22.678894 22.685311 22.713919 22.761739 22.772308 22.786802 31.491840 31.545653 31.576494 41.516438 41.537093 217.741821 137.016877 29.116234 29.117302 22.044323 22.047253 22.049162 15.958808 15.955968 15.955903 15.959021 15.956398 15.957418 15.953483 15.958452 15.957199 15.953776 15.957076 15.957420 15.954515 15.955693 15.954936 15.955402 15.954665 15.955667 15.955353 15.954716 15.956100 15.954319 15.954048 15.956492 21.398113 20.479358 20.497126 20.497462 2.406485 2.775153 2.025245 1.712906 1.781955 1.529197 2.032065 2.182701 1.529828 1.518796 1.621527 1.481748 1.649480 1.639807 1.850400 1.759696 1.723916 1.707860 1.431375 1.631237 1.494515 1.535700 1.519352 1.507894 1.518888 1.623556 1.363213 1.373748 1.375816 1.395955 1.403010 1.216280 1.256633 1.251908 1.390217 1.299304 1.353467 1.208620 1.430310 1.294085 1.619072 1.351062 1.386657 1.325381 1.756880 1.495523 1.445790 1.379394 1.368460 1.167052 1.333374 1.226170 1.319056 1.236315 1.350699 1.405329 1.424914 1.507632 1.395801 1.322816 1.347229 1.478853 1.453794 1.480474 1.673565 1.288984 1.634104 1.347519 2.328284 2.289587 1.330574 1.423127 2.438702 1.175009 1.554230 1.436792 1.680979 1.643032 1.483067 1.432991 1.504791 1.575902 1.931725 2.583729 1.912388 2.060727 1.662057 1.641053 1.381083 1.237273 1.508014 1.625249 1.293216 1.255040 1.268197 1.425492 1.276289 1.247303 1.525780 1.403094 1.147879 1.209460 1.255141 1.827812 1.562768 1.322253 1.301004 1.278697 1.166610 1.320657 1.266957 1.389955 1.694604 1.375934 1.447640 1.477833 1.445512 1.542667 1.543047 1.293652 1.522103 1.515560 1.477873 1.249662 1.562620 1.411966 1.046001 1.530540 1.221934 1.495337 1.729080 1.380635 1.300231 1.300622 1.492828 1.312345 1.357768 1.755403 1.588903 1.636095 1.363179 1.601218 1.658282 1.411331 1.678659 1.614897 1.840717 1.869318 1.773055 1.418651 1.760798 1.594959 1.590469 1.581643 1.749597 1.754715 1.804542 1.703858 1.730798 1.695707 1.716925 1.881766 2.002609 1.604457 1.919674 1.848942 1.639127 1.521749 1.868168 1.812329 2.082895 1.972117 2.097684 1.756146 1.632293 1.778363 1.632972 1.827006 1.650287 2.194095 2.394048 2.008450 1.958559 2.119837 2.054893 1.718322 2.067627 1.862317 2.176467 2.121176 2.154997 2.020534 2.100881 1.792147 2.250778 2.462838 2.126815 2.184065 2.673853 2.322354 1.681874 2.099945 2.267949 2.356109 2.187484 2.220624 2.151489 2.208855 3.173821 2.645859 1.924798 2.909725 2.772250 2.209227 2.337410 2.608931 2.973696 2.985471 2.455618 2.280085 2.600002 2.562495 2.565308 2.635179 2.091539 2.455068 2.287506 2.809942 2.506730 2.631383 2.596344 2.692910 2.729901 2.630996 2.841862 2.820762 2.807609 2.882046 2.812948 2.934808 2.884675 2.992448 2.883749 2.798920 2.819974 2.881115 2.946354 2.930364 2.987409 2.922700 2.941476 2.961647 2.943031 2.806475 2.894238 2.697566 2.887668 2.939715 2.773069 2.752399 2.726957 2.820121 2.666639 2.630129 2.679239 2.635318 2.967127 2.698865 2.939873 2.676270 2.846099 3.045836 2.956835 2.853131 2.633879 2.991864 3.198573 2.857983 2.817847 2.858722 2.892019 2.915062 3.068975 3.074920 2.952615 2.945312 3.514317 3.070174 4.202358 3.996132 4.945697 5.123202 16.517289 16.580966 16.512595 34.870386 57.410627 57.408882 57.395479 57.406000 57.407197 57.405125 57.407372 57.399477 57.407669 57.405276 57.410680 57.402155 57.409045 57.380252 57.393216 57.402329 57.381830 57.394666 57.391759 57.401348 57.399645 57.389689 57.381818 57.376999 80.072599 80.072244 80.069969 105.846773 105.843630 561.950810 1.695664207448D+03 PT8346.500S 2018-02-22T12:15:58.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97435 1.00969 1.08791 0.91857 1.80359 1.78502 1.80044 0.22679 0.22826 0.22759 0.93949 0.70344 0.89298 0.93738 0.57091 0.92313 1.13231 0.85938 0.94423 0.88229 1.09662 1.22387 1.12670 0.29842 0.42162 0.30661 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97463 1.01020 1.08649 0.92936 1.80327 1.78369 1.80060 0.22723 0.22898 0.22794 0.93015 0.67855 0.89067 0.96562 0.61427 0.94798 1.13237 0.85935 0.94631 0.89705 1.07109 1.23519 1.11593 0.29447 0.44152 0.31593 1.13251 0.85919 0.97280 0.85620 1.20949 1.08839 1.08779 0.39745 0.37846 0.28513 1.15942 0.83085 0.83231 0.75918 0.90154 1.11005 0.99295 0.06854 0.29953 0.12286 1.15918 0.83104 0.81261 0.75410 0.91750 1.16613 0.98479 0.05772 0.34677 0.13540 1.15906 0.83120 0.81889 0.73735 1.01235 1.12056 1.00869 0.19823 0.37858 0.20245 1.17431 0.81412 0.72946 0.64722 0.92028 0.90864 0.80802 0.11249 0.15468 0.09117 1.17433 0.81416 0.73280 0.61999 0.81304 0.88957 0.93070 0.04735 0.14240 0.20045 1.17430 0.81416 0.73062 0.65402 0.80615 0.89740 0.93627 0.05736 0.16692 0.18847 1.17431 0.81412 0.73126 0.64997 0.94286 0.91467 0.77974 0.14808 0.16318 0.08562 1.17434 0.81420 0.73084 0.63032 0.82611 0.86253 0.93779 0.02564 0.13629 0.19180 1.17426 0.81420 0.72714 0.60913 0.85008 0.88845 0.93597 0.04320 0.13470 0.21838 1.17438 0.81403 0.76388 0.29689 0.84936 0.89435 0.82987 -0.14187 -0.15333 0.13911 1.17443 0.81413 0.74642 0.62979 0.71911 0.87733 0.97943 0.03119 0.12893 0.19155 1.17448 0.81388 0.74205 0.70399 0.94858 0.73709 0.84741 0.07617 0.00258 0.25155 1.17435 0.81409 0.75010 0.53684 0.93492 0.87251 0.81838 0.09837 0.11497 0.22706 1.17439 0.81408 0.75490 0.51690 0.91647 0.90620 0.79104 0.08842 0.07278 0.18626 1.17441 0.81412 0.75372 0.53435 0.90596 0.91226 0.78820 -0.01934 0.15450 0.22412 1.17439 0.81420 0.75260 0.52868 0.92682 0.88487 0.80121 0.11231 0.02945 0.22315 1.17450 0.81430 0.79903 0.14492 0.83459 0.81075 0.82627 0.12582 0.14651 0.07551 1.17436 0.81396 0.76209 0.31944 0.83405 0.84436 0.89623 -0.02367 0.10585 -0.06704 1.17430 0.81380 0.74678 0.49763 0.87761 0.82887 0.91033 -0.02809 0.13428 -0.11359 1.17436 0.81383 0.75640 0.44504 0.87601 0.81421 0.91434 -0.15088 0.10399 -0.18062 1.17432 0.81409 0.74858 0.56546 0.91350 0.82942 0.89126 0.16095 0.22252 0.06639 1.17435 0.81403 0.74943 0.53417 0.89228 0.81998 0.90739 0.16989 0.20708 0.06903 1.17435 0.81404 0.75030 0.55375 0.89701 0.81877 0.90565 0.21623 0.22911 0.11080 1.17439 0.81400 0.75363 0.55534 0.88071 0.80158 0.92864 0.15367 0.19682 0.16576 1.17440 0.81410 0.75347 0.54139 0.87445 0.80220 0.93090 0.02499 0.17301 0.14365 1.17441 0.81412 0.75340 0.53881 0.87191 0.80450 0.92870 0.05581 0.18327 0.14852 1.17441 0.81415 0.75434 0.52861 0.88662 0.81064 0.91059 0.15062 0.21747 -0.00438 0.50896 0.29884 0.51654 0.27391 0.51542 0.27744 0.50902 0.29230 0.51083 0.28623 0.51412 0.25740 0.51240 0.25650 0.51121 0.27522 0.51060 0.30695 0.51596 0.28451 0.50989 0.26668 0.51350 0.24764 0.50975 0.25984 0.51578 0.26269 0.51748 0.23379 0.51205 0.23672 0.51579 0.25802 0.51509 0.25192 0.49189 0.17416 0.50671 0.19377 0.52095 0.28601 0.51561 0.24562 0.51578 0.24451 0.51583 0.25628 0.51604 0.25464 0.51578 0.25344 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 Cl O O N N N C 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 -0.067470 -0.309211 -0.267426 -0.077225 -0.165253 -0.467362 -0.360403 -0.364780 -0.425680 -0.403814 -0.329873 -0.395513 0.533317 -0.292323 -0.297776 -0.341588 -0.221442 -0.242293 -0.247672 0.247805 0.340374 0.158076 0.433316 -0.386488 -0.337618 -0.470018 -0.424542 -0.232576 -0.273452 -0.243074 0.192190 0.209550 0.207138 0.198679 0.202940 0.228481 0.231105 0.213566 0.182445 0.199525 0.223434 0.238860 0.230411 0.221531 0.248734 0.251228 0.226192 0.232990 0.333945 0.299517 0.193042 0.238776 0.239717 0.227888 0.229318 0.230781 0.00000 5.64972192e-01 -7.51300297e-01 6.70464654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4360 -1.9096 1.7042 2.9348 -177.2433 -181.8892 -174.3584 -0.7034 4.2128 6.3903 0.5870 -4.0589 3.4719 -0.7034 4.2128 6.3903 389.0345 -41.4055 -1.6157 59.3719 -203.1872 -42.1401 130.4779 -15.5817 6.4442 -46.1527 -36127.5430 -2232.1934 -1826.3442 616.4547 43.5755 1018.8530 -244.3820 -399.9684 -317.2704 -6710.0684 -6410.3266 -656.2710 51.2261 33.4207 251.9316 0 -1703.1980181 4.266E-9 1.375E-5 0.4364227,-3.0177014,2.5812788,-0.5229957,3.132133,4.7510321 C01 [X(C24H26Cl1N3O2)] 0.5649722 -0.7513003 0.6704647 @ -0.000011780 -0.000035475 -0.000018168 -0.000035707 0.000014720 0.000001016 -0.000032712 0.000023448 -0.000023383 0.000007941 -0.000037212 0.000016758 0.000009418 -0.000009494 -0.000001216 -0.000013337 0.000019214 -0.000015449 -0.000017439 0.000024344 -0.000020396 -0.000017935 0.000019189 -0.000012250 -0.000011946 -0.000001898 0.000031380 0.000004818 -0.000018614 -0.000011848 0.000015416 0.000021227 -0.000001568 -0.000011870 -0.000014798 -0.000005280 0.000019766 0.000013637 0.000008257 -0.000002106 0.000005106 0.000007298 -0.000008270 0.000034016 0.000005725 -0.000009048 -0.000005889 -0.000010099 0.000004521 0.000023252 0.000005045 -0.000007265 0.000014819 -0.000000743 0.000014122 -0.000018341 -0.000005660 0.000074148 -0.000048306 0.000022701 0.000000363 -0.000011427 0.000020344 0.000001011 -0.000006035 0.000003707 0.000015576 -0.000007047 -0.000010798 0.000026808 0.000000430 -0.000030095 -0.000006874 0.000005883 -0.000015583 -0.000009341 0.000006612 0.000002520 -0.000003813 0.000001529 -0.000003437 -0.000005704 0.000002396 0.000012956 0.000016338 -0.000013041 -0.000006530 -0.000007727 -0.000000901 0.000007032 0.000008133 -0.000003755 -0.000000737 0.000003351 -0.000000473 -0.000000131 0.000001480 -0.000001549 0.000009267 0.000006333 -0.000002310 0.000010020 -0.000005351 -0.000002309 -0.000008139 -0.000001211 -0.000001350 -0.000011560 -0.000002554 -0.000002499 0.000014258 -0.000005855 0.000005587 -0.000000470 -0.000003205 0.000004608 0.000011187 0.000003930 -0.000003952 0.000009223 0.000013975 0.000001736 -0.000003704 -0.000002583 0.000001831 0.000006837 0.000008466 -0.000012769 0.000005117 -0.000004588 0.000001960 0.000013009 -0.000006400 0.000004421 -0.000002832 0.000004520 -0.000006717 0.000000771 -0.000002783 0.000011322 -0.000004273 0.000001358 0.000006477 -0.000000379 0.000006624 -0.000005743 0.000009243 -0.000007146 0.000003299 0.000006210 0.000002560 -0.000007991 -0.000001425 -0.000006635 0.000006439 -0.000000571 -0.000003310 0.000000688 0.000002242 0.000004356 0.000001746 0.000002782 -0.000007161 -0.000000620 -0.000006235 -0.000003675 0.000000582 -0.000011947 397.72869999999966 AuxInfo=1/0/N:30,29,19,18,28,12,27,26,25,17,24,16,11,7,8,9,10,14,23,22,15,21,13,20,1,6,4,5,3,2/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:56ClOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s2s12;s1s13;s13;s15;s16;s17s18;s2s3s6;s6;s21;s22;s21;s22;s23;s23;s24s26;s25;s27s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s6;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000258054 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C24H26ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.72869999999966 0 1 AuxInfo=1/0/N:30,29,19,18,28,12,27,26,25,17,24,16,11,7,8,9,10,14,23,22,15,21,13,20,1,6,4,5,3,2/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:56ClOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s2s12;s1s13;s13;s15;s16;s17s18;s2s3s6;s6;s21;s22;s21;s22;s23;s23;s24s26;s25;s27s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s6;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15359.inp" -scrdir="/scratch/" chk=000258054-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 000258054 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 35 16 16 14 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000058 0.099665 0.022964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.458675e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2680.5399764273 360 836 360 112 112 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 56 56 56 1.00e+00 60 F C24H26ClN3O2 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 0 397.72869999999966 AuxInfo=1/0/N:30,29,19,18,28,12,27,26,25,17,24,16,11,7,8,9,10,14,23,22,15,21,13,20,1,6,4,5,3,2/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,29.1/rA:56ClOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s2s12;s1s13;s13;s15;s16;s17s18;s2s3s6;s6;s21;s22;s21;s22;s23;s23;s24s26;s25;s27s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s18;s19;s6;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3666785 0.0334201 0.0323875 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= 27966 NPrTT= 141422 LenC2= 18506 LenP2D= 55405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 4.06D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 318 319 319 319 319 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1702.69392027767 -1702.64115493438 0.052765343296 -1702.99738362468 -0.356228690300 -1703.00713494839 -0.009751323717 -1703.18928150633 -0.182146557933 -1703.19550362085 -0.006222114523 -1703.19760986029 -0.002106239438 -1703.19783620669 -0.000226346398 -1703.19785948331 -0.000023276627 -1703.19800326709 -0.000143783779 -1703.19800857561 -0.000005308519 -1703.19800616306 0.000002412554 -1703.19800956423 -0.000003401171 -1703.19800964102 -0.000000076796 -1703.19800964572 -0.000000004693 -1703.19800964596 -0.000000000244 -1703.19800964599 -0.000000000031 -1703.19800964606 -0.000000000065 -1703.19800965 18 1.695664083756e+03 -9.347555803011e+03 3.268153733181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412378 IEndB= 412378 NGot= 939524096 MDV= 939258319 LenX= 939258319 LenY= 939128278 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523172 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= 540000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 7.41D+02 1.28D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 2.16D+02 2.09D+00. 168 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 6.95D-01 7.31D-02. 168 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 3.62D-04 1.52D-03. 110 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 7.77D-08 2.08D-05. 10 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 8.36D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 3.24D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 795 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.705 25.778 267.459 -36.032 13.315 247.188 654.218 73.345 502.337 -94.970 46.010 519.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8966.600S 2018-02-22T12:53:36.000+01:00 -100.69849 -18.80513 -18.75717 -14.05125 -14.01335 -13.99375 -10.05487 -9.96181 -9.95959 -9.95830 -9.95454 -9.93012 -9.92810 -9.92722 -9.92491 -9.92256 -9.92211 -9.92049 -9.91890 -9.91505 -9.91451 -9.91266 -9.91193 -9.90981 -9.90834 -9.90832 -9.90683 -9.90414 -9.90171 -9.89975 -9.17752 -7.00312 -6.98973 -6.98924 -1.01428 -0.93387 -0.87970 -0.87531 -0.83808 -0.79651 -0.79309 -0.75336 -0.74985 -0.72364 -0.70651 -0.69788 -0.68714 -0.67798 -0.66688 -0.66232 -0.63922 -0.60874 -0.59147 -0.58064 -0.57100 -0.56152 -0.55043 -0.54257 -0.53221 -0.52148 -0.50515 -0.50124 -0.48246 -0.47639 -0.46125 -0.44421 -0.44391 -0.43788 -0.43184 -0.42716 -0.42369 -0.41741 -0.41118 -0.40866 -0.40171 -0.39956 -0.39442 -0.39179 -0.38742 -0.38004 -0.37784 -0.37636 -0.36893 -0.36012 -0.35764 -0.34981 -0.34743 -0.33825 -0.33727 -0.32954 -0.32849 -0.32193 -0.31569 -0.31093 -0.30850 -0.30620 -0.30324 -0.30281 -0.29902 -0.29226 -0.28265 -0.28147 -0.26143 -0.25478 -0.24559 -0.23818 -0.23556 -0.22706 -0.21948 -0.18621 -0.17293 -0.16878 -0.07538 -0.04612 -0.04231 -0.03566 -0.02964 -0.01342 0.00960 0.03786 0.04856 0.05385 0.07014 0.07815 0.08317 0.09148 0.09199 0.10407 0.10645 0.10995 0.11203 0.11300 0.11691 0.12356 0.12699 0.12932 0.13137 0.13338 0.13788 0.14037 0.14424 0.14511 0.14584 0.14916 0.15679 0.16571 0.16775 0.17217 0.17719 0.18110 0.18277 0.18842 0.18940 0.19177 0.19511 0.19754 0.19977 0.20208 0.20875 0.21312 0.21905 0.22309 0.22740 0.23150 0.23438 0.23859 0.24084 0.24654 0.24973 0.25644 0.25835 0.26451 0.27170 0.27277 0.27997 0.28287 0.28403 0.29655 0.30041 0.30118 0.30922 0.31301 0.31807 0.31954 0.32796 0.33116 0.33154 0.34375 0.34452 0.34675 0.34724 0.34969 0.35316 0.35554 0.36081 0.36322 0.36677 0.36938 0.37086 0.37318 0.37778 0.38105 0.38332 0.38584 0.38932 0.39425 0.39582 0.39900 0.40024 0.40214 0.40819 0.41164 0.41748 0.42091 0.42347 0.42860 0.43196 0.43392 0.43402 0.44856 0.45172 0.46059 0.46438 0.47385 0.47886 0.48083 0.48805 0.49119 0.50114 0.51294 0.52189 0.53222 0.53880 0.54175 0.56187 0.56665 0.57843 0.58103 0.58915 0.59615 0.60408 0.60707 0.61607 0.62248 0.62935 0.63476 0.64087 0.64584 0.65897 0.67649 0.68578 0.70742 0.71201 0.71715 0.73075 0.73291 0.74115 0.75491 0.76556 0.77879 0.78468 0.79554 0.82094 0.82910 0.83127 0.84466 0.84781 0.86253 0.87694 0.87925 0.89865 0.90268 0.91959 0.92726 0.92915 0.93385 0.93916 0.95487 0.95793 0.96614 0.96864 0.98235 0.99710 0.99976 1.00370 1.01150 1.01678 1.01979 1.03274 1.04818 1.05455 1.05712 1.07739 1.08261 1.09243 1.11452 1.13001 1.13861 1.14269 1.14637 1.15878 1.16510 1.17344 1.18097 1.18538 1.19891 1.21497 1.21893 1.24303 1.25539 1.27927 1.28574 1.31225 1.31788 1.32247 1.35837 1.39934 1.43422 1.46109 1.46574 1.48847 1.53197 1.56995 1.59392 1.70503 1.74268 5.89510 5.91779 5.95272 8.83815 22.26264 22.28639 22.38364 22.47433 22.48441 22.52894 22.54019 22.56470 22.57052 22.57231 22.57647 22.59386 22.61672 22.63009 22.65117 22.65568 22.66175 22.67043 22.67890 22.68531 22.71391 22.76173 22.77232 22.78680 31.49184 31.54567 31.57649 41.51644 41.53708 217.74180 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 Cl O O N N N C 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 -0.067313 -0.309227 -0.267438 -0.077175 -0.165248 -0.467445 -0.360703 -0.364621 -0.425459 -0.404062 -0.329749 -0.395491 0.533279 -0.292291 -0.297960 -0.341547 -0.221414 -0.242303 -0.247673 0.247874 0.340365 0.158094 0.433185 -0.386532 -0.337527 -0.469983 -0.424525 -0.232530 -0.273459 -0.243086 0.192222 0.209588 0.207113 0.198648 0.202918 0.228450 0.231168 0.213569 0.182418 0.199504 0.223397 0.238831 0.230413 0.221508 0.248780 0.251221 0.226194 0.233000 0.333953 0.299548 0.193039 0.238774 0.239712 0.227887 0.229322 0.230786 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 27 28 29 30 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.067313 -0.309227 -0.267438 -0.077175 -0.165248 -0.133492 0.041108 0.041140 0.005908 0.040676 0.052174 0.066737 0.533279 0.159631 -0.297960 -0.092767 0.029807 -0.016109 -0.014673 0.247874 0.340365 0.158094 0.433185 -0.086984 -0.144488 -0.231209 -0.184813 -0.004643 -0.044137 -0.012300 0.00000 6.11974264e-01 1.35356255e-01 -9.69616783e-01 4.19705061e+02 2.57779298e+01 2.67459065e+02 -3.60316320e+01 1.33150402e+01 2.47188413e+02 -4.5179 -3.0102 -0.0010 -0.0007 0.0006 6.9220 10.0828 11.0800 15.7232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3990 10.9346 15.4473 25.3714 40.1695 55.0590 60.0820 64.9743 84.2881 89.4737 101.5495 116.9612 137.2133 168.7388 172.8987 177.6957 184.0092 227.1264 235.6773 251.7607 267.1656 275.5199 287.7483 304.2638 314.5035 320.2021 367.1343 399.1716 407.3556 418.3515 422.4681 446.6219 464.9086 471.7812 475.3572 494.4916 508.9819 518.4416 545.2290 550.9022 556.8006 616.9245 624.2042 630.0771 646.2244 656.7048 660.9104 699.9252 711.1616 731.5852 739.5039 743.1522 751.9208 771.0315 772.9488 782.7865 782.8733 807.6585 840.2405 849.4158 859.4962 869.6597 871.1944 903.5404 923.1398 923.6370 927.9968 951.6149 952.7815 969.9603 980.2555 984.9410 991.9032 1003.6140 1011.0911 1033.9173 1041.3170 1049.3831 1057.2682 1059.9715 1066.8472 1071.3900 1087.6151 1095.8894 1117.5589 1122.9228 1139.4630 1152.2705 1152.7013 1163.1802 1171.0952 1182.8743 1185.3227 1196.1454 1202.4379 1217.2548 1236.6931 1236.8552 1253.3760 1272.3699 1273.3098 1282.6018 1288.7210 1289.9560 1291.7208 1308.1748 1339.5534 1343.9870 1359.2076 1362.6258 1365.7338 1372.3401 1376.0472 1379.0210 1396.0561 1409.7193 1421.3020 1428.0520 1444.6609 1453.4063 1454.2865 1455.8537 1456.4925 1458.9152 1464.7486 1471.9145 1480.8527 1485.9452 1495.9753 1542.5390 1559.0076 1592.5392 1599.5976 1606.0764 1635.6834 1667.2790 2839.8556 2861.6559 2876.5095 2903.2175 2923.2728 2999.1322 3007.2009 3018.6418 3032.3591 3049.2435 3055.2137 3067.3529 3098.2234 3101.9090 3110.4010 3125.4824 3130.0445 3132.9624 3143.4753 3150.4311 3154.3522 3160.3707 3164.1260 3174.5430 3189.5883 3564.9659 6.2238 5.1460 6.8221 6.0097 5.4759 6.3623 4.9078 3.9971 3.5651 2.5081 4.9750 4.0607 4.2340 4.7179 4.4937 4.0741 3.4042 5.2197 5.2706 3.3294 3.7884 4.4469 2.8095 4.1268 3.7501 2.6471 4.6007 2.2312 6.1673 2.9733 4.4109 3.3766 3.1844 3.3611 4.0921 3.9527 6.9151 5.8471 4.8018 3.6584 2.3372 3.5755 1.7159 3.6435 3.3662 4.0923 5.2617 6.3087 3.7217 4.1518 1.2925 4.9981 1.3356 1.1274 3.7286 4.1882 2.2705 1.4369 1.4395 1.5061 2.6895 1.8629 1.7323 5.8988 1.3628 3.9448 1.3822 1.4028 2.1544 1.3226 6.2322 1.3328 1.3620 3.5511 4.6099 2.8891 2.3957 2.0026 2.7222 2.4102 2.1158 3.1792 2.0526 2.3733 1.9959 2.1150 2.5953 1.8518 2.2680 2.0944 1.1153 1.1375 1.8819 1.2962 1.1345 1.4520 1.5306 1.8239 1.2623 1.4528 1.6519 1.3070 1.3004 2.1483 1.1561 1.3422 1.3088 1.5786 1.6732 1.8892 2.0920 1.7562 1.6299 1.4653 1.4402 2.8722 5.5621 2.4499 2.4741 1.0834 1.2311 1.8775 1.0953 1.1590 1.1070 1.0894 2.5140 1.1018 2.5956 2.7403 5.9125 7.3940 5.2588 6.8294 6.2286 7.3287 1.0705 1.0706 1.0691 1.0686 1.0710 1.0857 1.0605 1.0582 1.0900 1.0900 1.0903 1.1028 1.1082 1.0899 1.0866 1.0876 1.0869 1.0856 1.0937 1.0892 1.0965 1.0942 1.1003 1.1004 1.0944 1.0749 0.0003 0.0004 0.0010 0.0023 0.0052 0.0114 0.0104 0.0099 0.0149 0.0118 0.0302 0.0327 0.0470 0.0791 0.0791 0.0758 0.0679 0.1586 0.1725 0.1243 0.1593 0.1989 0.1371 0.2251 0.2185 0.1599 0.3654 0.2095 0.6030 0.3066 0.4638 0.3968 0.4055 0.4408 0.5448 0.5695 1.0555 0.9260 0.8410 0.6542 0.4269 0.8018 0.3939 0.8522 0.8282 1.0398 1.3541 1.8209 1.1090 1.3092 0.4164 1.6263 0.4449 0.3949 1.3125 1.5120 0.8199 0.5523 0.5988 0.6402 1.1706 0.8301 0.7746 2.8373 0.6842 1.9828 0.7013 0.7484 1.1523 0.7331 3.5284 0.7618 0.7895 2.1074 2.7766 1.8196 1.5306 1.2993 1.7928 1.5955 1.4188 2.1502 1.4305 1.6794 1.4687 1.5713 1.9854 1.4486 1.7755 1.6695 0.9012 0.9377 1.5578 1.0927 0.9664 1.2676 1.3792 1.6440 1.1683 1.3857 1.5780 1.2668 1.2725 2.1061 1.1365 1.3533 1.3837 1.6800 1.8213 2.0667 2.2990 1.9487 1.8184 1.6418 1.6538 3.3630 6.6200 2.9436 3.0422 1.3484 1.5340 2.3446 1.3690 1.4534 1.3994 1.3906 3.2481 1.4333 3.4224 3.8417 8.4668 11.0487 7.9279 10.3793 9.8184 12.0031 5.0867 5.1656 5.2120 5.3065 5.3925 5.7536 5.6505 5.6812 5.9052 5.9714 5.9960 6.1133 6.2674 6.1788 6.1940 6.2595 6.2739 6.2781 6.3678 6.3692 6.4282 6.4391 6.4904 6.5337 6.5600 8.0484 0.0254 0.2248 0.1387 0.2065 2.5263 0.5117 0.3843 2.8133 1.0408 0.9042 1.6211 0.4196 1.2558 0.6252 0.0531 2.8067 2.4670 3.2520 2.5644 2.0089 3.2309 6.8083 8.3337 14.0250 7.4076 9.0687 8.1463 4.2375 3.6156 10.0245 3.1733 7.7836 7.5146 0.1132 1.2585 5.5698 0.2408 2.7954 3.5713 3.7580 0.0099 7.6397 27.5527 7.8815 4.6134 22.5922 11.1305 42.7141 2.8353 7.8096 24.3716 4.4755 82.4034 5.0637 10.0211 17.0930 59.1264 73.2194 0.3588 2.2892 10.0329 16.9698 2.4269 6.3016 2.0132 34.7365 2.4214 1.8204 6.5287 0.9183 242.4261 1.3248 3.8997 14.5849 54.7837 46.4032 27.4296 1.0692 25.5325 57.7322 37.2585 38.3995 4.2563 40.5336 12.3104 8.3821 101.2730 159.2736 18.7105 276.6734 0.5234 8.6981 0.3585 2.3744 1.8892 22.3578 73.8921 12.7926 29.8613 14.0973 18.9544 16.1355 9.9445 26.2690 1.7710 26.7888 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