Gaussian 09 GINC-KIMIK2063 CBGUSER 000290101 EM64L-G09RevD.01 12-Apr-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 302.2188999999998 0 1 AuxInfo=1/0/N:21,22,24,23,16,18,13,8,12,20,9,15,7,14,6,10,19,11,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,17.3,18.3,19.3/rA:53OOONCCCCCCC3CC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s7;s5;s8s10;s6;s11;s4s9;s13s14;s2s11;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s15;s15;s16;s1;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25450.inp" -scrdir="/scratch/" chk=000290101.chk nprocshared=4 mem=3GB #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 000290101 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 16 16 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 10 39 17 23 19 24 15 21 22 6 7 9 11 8 13 25 10 26 27 12 28 29 15 30 31 12 32 14 17 33 34 16 35 16 18 36 37 38 19 20 40 20 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4477 0.9707 1.3814 1.4521 1.3837 1.4484 1.5011 1.4944 1.494 1.5715 1.5435 1.5553 1.5293 1.5465 1.5062 1.1167 1.5281 1.1129 1.1088 1.5291 1.1062 1.1092 1.5376 1.1067 1.1091 1.5358 1.1119 1.4236 1.4037 1.104 1.1077 1.3392 1.0853 1.4706 1.3966 1.1106 1.1156 1.0883 1.4271 1.3992 1.0892 1.3916 1.0854 1.1011 1.1021 1.0994 1.1015 1.1011 1.0996 1.0914 1.097 1.0964 1.0939 1.0974 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 17 19 15 15 21 6 6 6 7 7 9 5 5 5 8 8 13 5 5 5 10 10 26 6 6 6 12 12 28 5 5 5 15 15 30 1 1 1 7 7 12 5 5 14 8 8 8 10 10 33 6 6 16 11 11 16 4 4 4 9 9 36 13 13 14 2 2 11 14 14 20 3 3 17 18 18 19 4 4 4 42 42 43 4 4 4 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 39 23 24 21 22 22 7 9 11 9 11 11 8 13 25 13 25 25 10 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 7 12 32 12 32 32 14 17 17 10 33 34 33 34 34 16 35 35 16 18 18 9 36 37 36 37 37 14 38 38 11 19 19 20 40 40 17 20 20 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.97 117.5227 117.4069 110.3601 111.0468 110.0287 106.9912 108.2713 109.7761 108.7017 114.9425 107.9831 112.2697 111.0398 107.4647 107.587 108.5826 109.868 112.5058 110.9622 109.9313 109.6117 109.355 104.1372 112.1825 109.4251 109.295 109.9364 109.781 106.0311 113.2235 109.5248 109.5841 109.5874 109.0232 105.6157 104.0675 110.1027 107.3486 111.5062 111.7807 111.6758 118.096 124.1401 117.6643 109.3371 110.3214 110.6803 110.9756 109.5491 105.9402 120.29 116.6144 123.0757 119.915 121.0749 119.0095 108.8688 113.3136 109.1414 110.3183 109.4827 105.6295 120.7885 122.4398 116.7715 116.822 122.438 120.5208 120.9519 120.0054 119.0425 114.5256 124.7579 120.7165 118.9336 119.5552 121.5034 109.0696 108.77 114.9509 107.0084 108.3699 108.3869 108.9618 108.9717 114.8814 107.1501 108.1945 108.4115 111.2567 108.805 101.916 111.2669 111.4253 111.7942 110.3328 101.6404 110.4776 110.8984 111.9517 111.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 23 23 17 17 17 24 24 19 19 19 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 9 9 5 5 5 13 13 13 25 25 25 5 5 8 8 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 7 7 7 32 32 32 5 5 17 17 5 5 14 14 6 6 35 35 11 11 18 18 11 11 16 16 2 2 11 11 14 14 40 40 3 3 17 17 1 1 1 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 17 17 23 23 23 19 19 24 24 24 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 12 32 11 19 48 49 50 17 20 51 52 53 9 36 37 9 36 37 42 43 44 42 43 44 45 46 47 45 46 47 8 13 25 8 13 25 8 13 25 10 26 27 10 26 27 10 26 27 15 30 31 15 30 31 15 30 31 14 17 14 17 14 17 12 28 29 12 28 29 12 28 29 16 35 16 35 16 35 1 12 32 1 12 32 1 12 32 10 33 34 10 33 34 10 33 34 4 36 37 4 36 37 4 36 37 8 33 34 8 33 34 8 33 34 16 18 16 18 2 19 2 19 14 38 14 38 13 38 13 38 20 40 20 40 3 20 3 20 19 41 19 41 18 41 18 41 -171.2579 -51.6431 70.1195 -145.9035 39.455 42.8404 -80.0891 161.7008 -178.8077 1.2191 -62.5499 179.7565 61.7789 -158.7322 78.1156 -39.2789 78.9762 -44.176 -161.5705 178.3769 61.9945 -59.7115 -58.7349 -175.1173 63.1767 -59.6291 -176.233 61.924 177.8871 61.2832 -60.5597 54.9794 175.4672 -64.3507 171.9776 -67.5346 52.6476 -70.3628 50.125 170.3071 -57.0395 179.7445 65.0904 -173.7535 63.0305 -51.6236 65.121 -58.095 -172.7491 177.7064 55.0761 -60.3472 -66.4027 170.967 55.5437 58.9047 -63.7255 -179.1489 -33.6901 150.0306 -154.3342 29.3864 84.1488 -92.1306 -56.2496 -178.5423 65.7541 -178.7142 58.9931 -56.7105 62.4243 -59.8684 -175.572 -35.9978 145.5743 87.2233 -91.2045 -154.7427 26.8295 178.591 59.9329 -65.8675 -57.4414 -176.0995 58.1001 56.1356 -62.5225 171.677 54.9435 177.2541 -65.8209 176.9452 -60.7441 56.1809 -66.7828 55.5279 172.4529 162.9208 -72.1519 43.6802 -74.4837 50.4436 166.2757 40.6612 165.5886 -78.5793 -171.4273 66.6548 -49.9764 -56.4398 -178.3578 65.011 69.4185 -52.4994 -169.1307 0.2021 179.903 176.7254 -3.5736 5.7883 -179.4612 -170.5059 4.2446 1.278 -178.8551 179.6005 -0.5325 18.5242 -161.35 -161.1829 18.9429 0.6233 -179.2388 -179.673 0.4648 -7.5772 172.3972 177.9746 -2.051 1.6948 -179.3023 -178.4417 0.5612 178.9782 -0.0044 -0.9934 -179.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 18496 LenP2D= 57838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.05D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00336 0.00370 0.00422 0.00474 0.00552 0.00580 0.00633 0.00794 0.00971 0.01060 0.01195 0.01276 0.01485 0.01628 0.01699 0.01777 0.01802 0.01854 0.02004 0.02098 0.02114 0.02141 0.02154 0.02176 0.02214 0.02379 0.02681 0.03439 0.03791 0.04212 0.04392 0.04542 0.04580 0.04720 0.04763 0.04864 0.05314 0.05361 0.05375 0.05737 0.05907 0.06420 0.06803 0.06872 0.06880 0.07203 0.07291 0.07623 0.07766 0.08055 0.08279 0.08384 0.08833 0.08973 0.09244 0.09594 0.09921 0.10035 0.10569 0.10599 0.12138 0.12679 0.12757 0.13988 0.14336 0.15294 0.15574 0.15908 0.15933 0.15959 0.15990 0.15998 0.16000 0.16001 0.16003 0.16011 0.16012 0.16039 0.16068 0.16107 0.16298 0.16494 0.17268 0.17647 0.18826 0.18877 0.19225 0.22206 0.22626 0.22903 0.23064 0.24037 0.24700 0.24831 0.25484 0.26295 0.26617 0.27116 0.27268 0.28087 0.28714 0.28958 0.29311 0.29451 0.30424 0.30788 0.31938 0.32066 0.32133 0.32382 0.32577 0.32670 0.32697 0.32736 0.32802 0.32908 0.32924 0.33008 0.33236 0.33315 0.33420 0.33524 0.33549 0.33582 0.33629 0.33760 0.33977 0.34082 0.34111 0.34330 0.34401 0.34572 0.34698 0.34907 0.34968 0.35089 0.35384 0.35437 0.36562 0.38025 0.38364 0.39541 0.40129 0.43335 0.44898 0.45733 0.46779 0.50681 0.50797 0.52778 0.54783 0.63779 RFO step: Lambda=-2.08039554D-08. 1 2 0.00080896 0.00000051 0.00000046 0.00000001 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 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 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 2.79743 1.87397 2.65769 2.79576 2.65880 2.76660 2.81315 2.79282 2.79248 2.98027 2.94896 2.97425 2.94238 2.95405 2.86348 2.09848 2.89535 2.07328 2.09708 2.91951 2.09153 2.09381 2.91496 2.08888 2.09508 2.90499 2.10349 2.72485 2.68596 2.09790 2.09477 2.57305 2.07294 2.78044 2.67226 2.11235 2.08781 2.07425 2.71208 2.65982 2.07153 2.66360 2.06671 2.08912 2.08738 2.11805 2.08415 2.08846 2.11891 2.08951 2.08123 2.08386 2.09235 2.07879 2.09307 1.89353 2.07635 2.04664 1.94744 1.97438 1.93868 1.85646 1.87305 1.91324 1.89518 2.03627 1.88361 1.97132 1.96418 1.85135 1.88682 1.87447 1.91311 1.97945 1.93918 1.87742 1.90030 1.87990 1.88429 1.95898 1.90325 1.89518 1.92353 1.91967 1.86036 2.02268 1.88525 1.88753 1.91855 1.87894 1.86463 1.85391 1.95796 1.90588 1.93386 1.91467 1.89705 2.04703 2.17833 2.05213 1.90813 1.92009 1.92753 1.93543 1.89606 1.87641 2.08842 2.07678 2.11437 2.10754 2.10328 2.07233 1.95300 1.94307 1.87018 1.92480 1.90860 1.86080 2.12191 2.11236 2.04844 2.08292 2.08420 2.11178 2.12073 2.07621 2.08624 2.01645 2.16350 2.10272 2.07556 2.09481 2.11257 1.91435 1.91439 1.97993 1.88622 1.88300 1.88340 1.92904 1.91053 1.97072 1.88045 1.88387 1.88657 1.94046 1.91984 1.83585 1.90995 1.91350 1.94360 1.94052 1.83420 1.94495 1.91532 1.91242 1.91503 -3.00953 -0.89417 1.21005 -2.25582 0.98418 0.47782 -1.64066 2.54766 3.08816 -0.01905 -1.04346 -3.11455 1.09560 -2.82858 1.29177 -0.73662 1.25346 -0.90938 -2.93777 3.06888 0.99980 -1.10752 -0.99369 -3.06277 1.11310 -1.03674 -3.10528 1.07541 3.04063 0.97209 -1.13041 0.93115 3.07374 -1.11758 2.95703 -1.18357 0.90829 -1.28481 0.85777 2.94964 -0.99404 -3.14136 1.08293 -3.00498 1.13088 -0.92802 1.14619 -1.00113 -3.06003 -3.07287 1.04970 -0.96239 -1.07275 3.04982 1.03774 1.14963 -1.01098 -3.02306 -0.62621 2.63290 -2.73666 0.52245 1.40848 -1.61559 -0.96159 -3.09814 1.16444 3.13648 0.99994 -1.02067 1.07350 -1.06305 -3.08366 -0.60546 2.62636 1.58387 -1.46749 -2.66119 0.57063 -3.08494 1.06748 -1.02716 -0.91635 -3.04711 1.14143 1.12271 -1.00805 -3.10269 0.95694 3.08626 -1.12836 3.08195 -1.07191 0.99665 -1.15506 0.97426 3.04282 3.12607 -0.98407 1.05678 -1.01393 1.15911 -3.08322 1.01098 -3.09916 -1.05831 -3.06760 1.09552 -0.96298 -0.99886 -3.11894 1.10575 1.10627 -1.01380 -3.07229 0.10742 -3.04384 3.14020 -0.01106 -0.01060 3.03098 -3.03437 0.00722 0.05266 -3.05508 3.10204 -0.00570 0.21883 -2.95543 -2.91327 0.19566 -0.00008 -3.13687 3.13204 -0.00475 -0.05917 3.04934 -3.10068 0.00782 0.01523 3.13325 -3.13119 -0.01318 3.08661 -0.03116 -0.01899 -3.13675 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00004 -0.00006 0.00001 0.00002 0.00004 0.00007 -0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00034 -0.00055 -0.00187 -0.00184 -0.00181 0.00046 0.00042 -0.00043 -0.00041 -0.00043 0.00014 0.00015 0.00017 0.00014 0.00016 0.00018 0.00043 0.00044 0.00048 0.00038 0.00038 0.00043 -0.00021 -0.00022 -0.00025 -0.00018 -0.00018 -0.00022 0.00012 0.00014 0.00010 0.00025 0.00027 0.00023 0.00021 0.00023 0.00019 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00016 -0.00013 -0.00014 -0.00033 -0.00021 -0.00021 -0.00032 -0.00020 -0.00020 -0.00023 -0.00011 -0.00012 -0.00011 -0.00029 0.00000 -0.00018 -0.00021 -0.00038 -0.00011 -0.00007 -0.00010 -0.00007 -0.00003 -0.00007 -0.00010 -0.00006 -0.00010 -0.00019 -0.00018 -0.00020 -0.00019 -0.00015 -0.00014 -0.00009 -0.00005 -0.00009 -0.00012 -0.00008 -0.00012 -0.00012 -0.00009 -0.00013 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00077 0.00077 0.00071 0.00063 0.00062 0.00057 0.00064 0.00063 0.00058 0.00010 0.00010 0.00009 0.00006 0.00006 0.00005 0.00010 0.00010 0.00009 -0.00007 -0.00008 0.00009 0.00008 0.00002 0.00024 -0.00016 0.00006 0.00000 0.00004 -0.00002 0.00002 0.00014 0.00011 0.00015 0.00011 -0.00012 -0.00009 -0.00013 -0.00010 0.00002 0.00005 -0.00020 -0.00017 0.00001 0.00005 -0.00002 0.00003 0.00016 0.00012 0.00013 0.00009 2.79739 1.87397 2.65761 2.79572 2.65881 2.76658 2.81315 2.79280 2.79242 2.98021 2.94893 2.97428 2.94235 2.95403 2.86349 2.09848 2.89534 2.07327 2.09709 2.91948 2.09153 2.09381 2.91497 2.08887 2.09508 2.90498 2.10351 2.72483 2.68593 2.09790 2.09478 2.57304 2.07294 2.78045 2.67224 2.11237 2.08780 2.07424 2.71208 2.65982 2.07152 2.66359 2.06670 2.08911 2.08739 2.11804 2.08416 2.08846 2.11889 2.08948 2.08124 2.08387 2.09236 2.07879 2.09306 1.89351 2.07645 2.04666 1.94742 1.97432 1.93872 1.85643 1.87299 1.91317 1.89533 2.03624 1.88363 1.97131 1.96412 1.85135 1.88688 1.87449 1.91310 1.97945 1.93917 1.87745 1.90028 1.87991 1.88429 1.95895 1.90327 1.89520 1.92350 1.91967 1.86037 2.02272 1.88516 1.88760 1.91849 1.87897 1.86465 1.85388 1.95793 1.90588 1.93387 1.91469 1.89707 2.04705 2.17835 2.05212 1.90813 1.92008 1.92752 1.93543 1.89605 1.87642 2.08839 2.07677 2.11440 2.10750 2.10330 2.07234 1.95304 1.94306 1.87021 1.92478 1.90859 1.86077 2.12190 2.11238 2.04843 2.08295 2.08419 2.11177 2.12072 2.07621 2.08625 2.01637 2.16357 2.10274 2.07554 2.09481 2.11258 1.91437 1.91435 1.97994 1.88622 1.88303 1.88339 1.92901 1.91057 1.97066 1.88046 1.88389 1.88661 1.94053 1.91979 1.83585 1.90992 1.91352 1.94359 1.94052 1.83419 1.94496 1.91531 1.91242 1.91504 -3.00954 -0.89419 1.21004 -2.25616 0.98363 0.47595 -1.64250 2.54586 3.08862 -0.01863 -1.04390 -3.11496 1.09517 -2.82844 1.29193 -0.73645 1.25360 -0.90922 -2.93759 3.06931 1.00024 -1.10704 -0.99331 -3.06238 1.11352 -1.03695 -3.10550 1.07515 3.04045 0.97190 -1.13063 0.93127 3.07388 -1.11749 2.95727 -1.18330 0.90852 -1.28461 0.85800 2.94982 -0.99407 -3.14137 1.08291 -3.00500 1.13089 -0.92802 1.14603 -1.00126 -3.06017 -3.07320 1.04949 -0.96260 -1.07307 3.04963 1.03753 1.14940 -1.01109 -3.02318 -0.62632 2.63261 -2.73666 0.52227 1.40828 -1.61598 -0.96170 -3.09821 1.16434 3.13641 0.99991 -1.02074 1.07340 -1.06311 -3.08376 -0.60566 2.62617 1.58367 -1.46769 -2.66134 0.57049 -3.08503 1.06743 -1.02725 -0.91647 -3.04719 1.14131 1.12259 -1.00814 -3.10282 0.95694 3.08627 -1.12835 3.08194 -1.07192 0.99664 -1.15507 0.97426 3.04282 3.12685 -0.98330 1.05749 -1.01329 1.15974 -3.08265 1.01162 -3.09853 -1.05773 -3.06749 1.09562 -0.96288 -0.99880 -3.11888 1.10581 1.10637 -1.01370 -3.07220 0.10735 -3.04392 3.14029 -0.01098 -0.01058 3.03122 -3.03453 0.00727 0.05266 -3.05504 3.10202 -0.00568 0.21897 -2.95532 -2.91312 0.19578 -0.00020 -3.13696 3.13191 -0.00485 -0.05915 3.04939 -3.10088 0.00766 0.01525 3.13330 -3.13121 -0.01315 3.08677 -0.03104 -0.01886 -3.13667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003905 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.147203e-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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 10 39 17 23 19 24 15 21 22 6 7 9 11 8 13 25 10 26 27 12 28 29 15 30 31 12 32 14 17 33 34 16 35 16 18 36 37 38 19 20 40 20 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4803 0.9917 1.4064 1.4795 1.407 1.464 1.4887 1.4779 1.4777 1.5771 1.5605 1.5739 1.557 1.5632 1.5153 1.1105 1.5322 1.0971 1.1097 1.5449 1.1068 1.108 1.5425 1.1054 1.1087 1.5373 1.1131 1.4419 1.4213 1.1102 1.1085 1.3616 1.097 1.4713 1.4141 1.1178 1.1048 1.0976 1.4352 1.4075 1.0962 1.4095 1.0937 1.1055 1.1046 1.1208 1.1029 1.1052 1.1213 1.1057 1.1013 1.1027 1.1072 1.1 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 17 19 15 15 21 6 6 6 7 7 9 5 5 5 8 8 13 5 5 5 10 10 26 6 6 6 12 12 28 5 5 5 15 15 30 1 1 1 7 7 12 5 5 14 8 8 8 10 10 33 6 6 16 11 11 16 4 4 4 9 9 36 13 13 14 2 2 11 14 14 20 3 3 17 18 18 19 4 4 4 42 42 43 4 4 4 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 39 23 24 21 22 22 7 9 11 9 11 11 8 13 25 13 25 25 10 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 7 12 32 12 32 32 14 17 17 10 33 34 33 34 34 16 35 35 16 18 18 9 36 37 36 37 37 14 38 38 11 19 19 20 40 40 17 20 20 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 108.4915 118.9662 117.2641 111.5801 113.1234 111.0779 106.3672 107.3178 109.6205 108.5857 116.6694 107.9229 112.9485 112.5393 106.0748 108.1069 107.3991 109.6133 113.4142 111.1071 107.5681 108.879 107.7106 107.962 112.2414 109.0484 108.5859 110.2101 109.9888 106.5906 115.8908 108.017 108.1475 109.9248 107.6555 106.8354 106.2213 112.1827 109.1988 110.8019 109.7027 108.6932 117.2863 124.8094 117.5786 109.3276 110.0129 110.4391 110.892 108.636 107.5102 119.6575 118.9908 121.1445 120.7532 120.5088 118.7356 111.8989 111.3295 107.1532 110.2831 109.3546 106.6158 121.5767 121.0293 117.367 119.3422 119.416 120.9959 121.5089 118.958 119.5325 115.5339 123.9596 120.4771 118.9208 120.0239 121.0412 109.6843 109.6864 113.4419 108.0724 107.8881 107.9111 110.5261 109.4655 112.9141 107.742 107.9376 108.0924 111.18 109.9988 105.1862 109.432 109.6354 111.3599 111.1834 105.0919 111.4373 109.74 109.5738 109.7232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 23 23 17 17 17 24 24 19 19 19 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 9 9 5 5 5 13 13 13 25 25 25 5 5 8 8 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 7 7 7 32 32 32 5 5 17 17 5 5 14 14 6 6 35 35 11 11 18 18 11 11 16 16 2 2 11 11 14 14 40 40 3 3 17 1 1 1 2 2 2 2 2 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 10 10 10 17 17 23 23 23 19 19 24 24 24 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 12 32 11 19 48 49 50 17 20 51 52 53 9 36 37 9 36 37 42 43 44 42 43 44 45 46 47 45 46 47 8 13 25 8 13 25 8 13 25 10 26 27 10 26 27 10 26 27 15 30 31 15 30 31 15 30 31 14 17 14 17 14 17 12 28 29 12 28 29 12 28 29 16 35 16 35 16 35 1 12 32 1 12 32 1 12 32 10 33 34 10 33 34 10 33 34 4 36 37 4 36 37 4 36 37 8 33 34 8 33 34 8 33 34 16 18 16 18 2 19 2 19 14 38 14 38 13 38 13 38 20 40 20 40 3 20 3 20 19 41 19 41 18 41 18 -172.4333 -51.2319 69.3309 -129.2491 56.3893 27.3769 -94.0026 145.9703 176.9384 -1.0917 -59.7861 -178.4503 62.7731 -162.0656 74.013 -42.2053 71.8179 -52.1034 -168.3218 175.834 57.2845 -63.4562 -56.934 -175.4835 63.7757 -59.4009 -177.9197 61.6163 174.2152 55.6965 -64.7676 53.351 176.1121 -64.0328 169.4252 -67.8137 52.0414 -73.6145 49.1466 169.0017 -56.954 -179.9868 62.0471 -172.1725 64.7947 -53.1714 65.672 -57.3608 -175.3269 -176.0627 60.1433 -55.1407 -61.464 174.742 59.458 65.8691 -57.9249 -173.2089 -35.8792 150.8538 -156.7988 29.9342 80.7002 -92.5668 -55.0952 -177.5102 66.7175 179.7072 57.2921 -58.4801 61.5068 -60.9083 -176.6805 -34.6905 150.4791 90.7493 -84.0811 -152.4748 32.6948 -176.754 61.1622 -58.852 -52.5029 -174.5866 65.3992 64.3268 -57.757 -177.7712 54.8284 176.8297 -64.6505 176.5826 -61.4161 57.1037 -66.1803 55.821 174.3408 179.1108 -56.383 60.5492 -58.0938 66.4123 -176.6555 57.9249 -177.5689 -60.6367 -175.7603 62.7685 -55.1745 -57.2307 -178.7019 63.3551 63.3847 -58.0865 -176.0295 6.155 -174.3989 179.9202 -0.6337 -0.6075 173.6625 -173.8566 0.4135 3.0175 -175.043 177.7338 -0.3266 12.5378 -169.3337 -166.918 11.2106 -0.0045 -179.7292 179.4527 -0.272 -3.3901 174.7141 -177.6559 0.4482 0.8727 179.5219 -179.4041 -0.7549 176.8496 -1.7854 -1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:21,22,24,23,16,18,13,8,12,20,9,15,7,14,6,10,19,11,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,17.3,18.3,19.3/rA:53OOONCCCCCCC3CC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s7;s5;s8s10;s6;s11;s4s9;s13s14;s2s11;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s15;s15;s16;s1;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2378467 0.2196695 0.1844149 -9.95407 -9.95108 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.6096 4.1805 1.2415 4.6485 -129.4891 -135.9916 -144.3906 -5.4205 1.1291 -5.9279 7.1347 0.6322 -7.7669 -5.4205 1.1291 -5.9279 8.1197 96.4260 43.0738 -41.6757 52.8830 -0.5422 -8.6286 29.9299 3.4487 -23.3660 -3433.8143 -3917.7206 -2341.2719 -48.5971 -75.3886 -14.5553 -112.9594 -3.0310 -103.0881 -1062.6087 -981.4870 -1022.4990 -80.4886 -38.4882 31.1710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:21,22,24,23,16,18,13,8,12,20,9,15,7,14,6,10,19,11,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,17.3,18.3,19.3/rA:53OOONCCCCCCC3CC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s7;s5;s8s10;s6;s11;s4s9;s13s14;s2s11;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s15;s15;s16;s1;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2291559 0.2160906 0.1787437 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= 289 289 289 290 290 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 18426 LenP2D= 57455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.18D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1058.02523401564 -1058.13691344949 -0.111679433853 -1058.40941036598 -0.272496916485 -1058.42733427515 -0.017923909177 -1058.46049157507 -0.033157299918 -1058.46229997204 -0.001808396972 -1058.46237749744 -0.000077525397 -1058.46240289691 -0.000025399468 -1058.46233566153 0.000067235378 -1058.46233776927 -0.000002107744 -1058.46233666074 0.000001108534 -1058.46234073866 -0.000004077919 -1058.46234079669 -0.000000058031 -1058.46234079865 -0.000000001960 -1058.46234079884 -0.000000000189 -1058.46234079893 -0.000000000090 -1058.46234079889 0.000000000039 -1058.46234080 17 1.054069430531e+03 -7.051086781050e+03 2.646948923062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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. -6.33254793e-01 1.64473098e+00 4.88426079e-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 8 8 8 7 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 -0.006877542 -0.012902986 -0.020603715 -0.008027326 0.002610750 0.000986174 -0.008274714 0.001968414 -0.001029137 -0.018436191 0.007513120 -0.000776819 0.005528650 -0.008386481 -0.000054716 -0.003028933 -0.001170765 -0.001302944 -0.007366156 -0.002916293 -0.008613351 0.006233556 0.005214688 0.004345507 -0.001201456 -0.001454605 0.003884402 0.003670143 -0.004702598 -0.003250813 0.003322806 0.003394015 0.003781870 -0.001002954 0.001446306 0.000396054 0.015910473 -0.014453845 -0.005972606 0.008119662 -0.006353887 0.007497502 0.008594509 -0.009924501 -0.008902573 -0.015429522 0.009959730 0.003594694 0.001915638 -0.002819579 0.011194834 -0.005473980 0.002995824 0.005787317 0.007552948 -0.006193639 -0.006454264 -0.001199083 0.004482130 0.006566637 0.014666927 -0.006851870 0.000664406 0.015844024 -0.005829035 -0.005349212 -0.005287796 -0.010555436 -0.017145823 -0.001749535 -0.002924941 -0.012703238 -0.003059312 0.003565665 -0.000087401 0.011021099 0.003528065 0.006212537 0.005718200 0.002068543 0.004730667 0.000407931 -0.000355807 0.001183567 -0.000428387 -0.001463970 0.000031911 0.000083503 0.001612521 0.000603206 -0.001301061 0.001700842 -0.003311755 -0.000077103 -0.001216026 0.008272079 0.000705196 0.004660964 -0.000648978 -0.002846552 -0.002406095 -0.001310954 0.003346405 -0.002315508 0.008184809 -0.004131044 -0.001167003 0.001826388 -0.001664222 -0.007835790 0.006674045 0.001028207 0.001106721 0.006547021 0.011512526 0.013707671 -0.003188479 0.000913737 -0.000103977 0.004545013 -0.003910432 0.004078898 0.001321910 -0.001393101 -0.003052619 0.000540115 0.000425308 0.001659605 -0.001381338 -0.009154972 0.006043441 0.002702937 0.000454558 0.000407840 0.001687474 -0.001136841 -0.002746630 -0.000472842 -0.009471524 0.006756400 0.000517797 0.003276269 0.007425103 -0.001200260 0.001183733 0.003542504 -0.006162184 0.001126907 0.003916202 -0.007462255 -0.006273077 0.000695999 0.006281394 -0.005441047 0.006209878 0.002223575 0.001080948 0.007832046 0.004599815 0.020603715 0.006257369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1058.48205347329 -1058.48208090236 -0.000027429076 -1058.48208076113 0.000000141230 -1058.48208105635 -0.000000295222 -1058.48208106530 -0.000000008946 -1058.48208106890 -0.000000003605 -1058.48208106901 -0.000000000109 -1058.48208106905 -0.000000000033 -1058.48208107 8 1.053111814991e+03 -6.989512478244e+03 2.616662815195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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 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 -18.795850 -18.769876 -18.746264 -13.970990 -9.961943 -9.955458 -9.955134 -9.934193 -9.929831 -9.912873 -9.910819 -9.905045 -9.904252 -9.899810 -9.898584 -9.893696 -9.893694 -9.893443 -9.893010 -9.892674 -9.889824 -9.887719 -9.873813 -9.869996 -0.973995 -0.941585 -0.911485 -0.815603 -0.786766 -0.754604 -0.713945 -0.700168 -0.680615 -0.669351 -0.650103 -0.637870 -0.628571 -0.618339 -0.607367 -0.574627 -0.552585 -0.545940 -0.532704 -0.521339 -0.498775 -0.492194 -0.474030 -0.464080 -0.451614 -0.438152 -0.431327 -0.417619 -0.411344 -0.408450 -0.405047 -0.399626 -0.391206 -0.390113 -0.389501 -0.379221 -0.376941 -0.366092 -0.361714 -0.359336 -0.352026 -0.348475 -0.333812 -0.331939 -0.329550 -0.327834 -0.316097 -0.308614 -0.307015 -0.299746 -0.297549 -0.290097 -0.289129 -0.285654 -0.282317 -0.274707 -0.271375 -0.267944 -0.256230 -0.249855 -0.230141 -0.222870 -0.206458 -0.192139 -0.171683 -0.142136 -0.051560 -0.030131 0.021896 0.029762 0.049563 0.060883 0.084209 0.086021 0.092634 0.095982 0.100648 0.105028 0.114556 0.116021 0.120281 0.121260 0.131714 0.133874 0.134963 0.141293 0.143482 0.151023 0.152147 0.157017 0.161167 0.163324 0.164234 0.166084 0.171982 0.172936 0.177246 0.178733 0.185057 0.188936 0.191074 0.193390 0.198271 0.201009 0.201753 0.206203 0.212840 0.213305 0.215464 0.219982 0.226240 0.228403 0.234732 0.247875 0.251294 0.252884 0.258893 0.261229 0.265197 0.271862 0.273902 0.278243 0.285164 0.292600 0.298619 0.301432 0.308296 0.315669 0.320721 0.323426 0.328251 0.335538 0.342027 0.345087 0.348988 0.355547 0.357547 0.366970 0.371562 0.379455 0.382491 0.384457 0.389637 0.390181 0.394147 0.398994 0.405049 0.410525 0.414383 0.426677 0.430773 0.432352 0.438565 0.444559 0.447721 0.454274 0.477382 0.480269 0.488804 0.496985 0.505409 0.516036 0.517685 0.530829 0.542753 0.547932 0.557133 0.564496 0.582385 0.593487 0.605974 0.614244 0.618733 0.629839 0.643928 0.646590 0.661317 0.671885 0.683016 0.687721 0.709503 0.723668 0.739880 0.761128 0.779865 0.792249 0.801815 0.808317 0.829806 0.833321 0.848178 0.851642 0.862245 0.871933 0.902216 0.905075 0.914268 0.926331 0.930110 0.943876 0.947227 0.968112 0.975887 0.986426 0.998468 1.011538 1.021600 1.031520 1.037346 1.040252 1.042407 1.044771 1.054934 1.065103 1.083082 1.096744 1.099447 1.105957 1.110794 1.135479 1.139818 1.145889 1.146749 1.161095 1.173841 1.178518 1.192225 1.203703 1.220108 1.226046 1.238039 1.253409 1.263163 1.273992 1.285563 1.306369 1.313943 1.335380 1.360878 1.372742 1.390074 1.430992 1.466310 1.481878 1.515809 1.551990 1.597902 1.780289 1.802810 1.873562 22.339427 22.486776 22.512205 22.535563 22.542794 22.554003 22.601778 22.612350 22.620511 22.623405 22.647260 22.674984 22.692626 22.707300 22.719942 22.730132 22.745275 22.766352 22.778669 22.831227 31.560539 41.556012 41.562937 41.609273 29.116390 29.116617 29.118205 22.050063 15.954961 15.954586 15.958281 15.959576 15.958500 15.959402 15.953569 15.953477 15.953677 15.953846 15.957301 15.957032 15.953981 15.957808 15.957670 15.955636 15.957332 15.956527 15.955908 15.954970 2.492300 2.573704 2.521358 1.737259 1.458785 1.457548 1.569389 1.466763 1.635095 1.607352 1.596075 1.478461 1.632768 1.416397 1.651109 1.451461 1.502476 1.539215 1.493820 1.515787 1.340473 1.396141 1.594456 1.344378 1.262577 1.539539 1.417258 1.168564 1.183665 1.210142 1.187747 1.145403 1.098218 1.184931 1.398217 1.250683 1.208530 1.229751 1.146403 1.289919 1.220489 1.358824 1.178658 1.369827 1.195896 1.133312 1.253121 1.301857 1.210057 1.435281 1.420372 1.591157 1.644607 1.396541 1.502800 1.690326 1.530317 1.443137 1.565713 1.641814 1.410133 1.990622 2.170314 1.713219 1.606878 1.661203 1.523537 1.548168 1.711778 1.872519 1.464794 1.899619 1.241374 1.212534 1.210352 1.259034 1.341750 1.416081 1.388588 1.334367 1.191906 1.263313 1.317838 1.179450 1.394634 1.491448 1.487456 1.228969 1.183319 1.305598 1.303383 1.382527 1.338891 1.384597 1.493639 1.297844 1.288520 1.309221 1.353001 1.250017 1.315606 1.351411 1.314933 1.432791 1.434484 1.404001 1.352451 1.369329 1.736951 1.412554 1.395472 1.460047 1.756246 1.481965 1.508105 1.662986 1.312898 1.643732 1.362409 1.354667 1.385197 1.458675 1.624176 1.593758 1.809988 1.551722 2.001426 1.479295 1.878577 1.588782 1.608303 1.453385 1.665637 1.891362 1.641743 1.478344 1.836299 1.692231 1.761769 1.956094 1.816380 1.883514 2.100634 2.061489 2.071989 2.214753 2.152013 2.158674 1.776025 1.839790 2.140964 2.054593 2.111532 1.884115 1.982496 1.956715 2.026816 2.046492 2.126359 2.156064 2.458027 2.066037 1.974776 2.179787 2.258212 2.190183 2.076827 2.102432 1.954282 1.867683 2.063438 3.092205 2.191580 2.264440 2.141669 2.220367 2.143402 2.420621 2.223728 2.305667 2.609170 2.201213 2.277707 2.630820 2.219424 2.230207 2.520113 2.584026 2.609434 2.520242 2.543031 2.595046 2.773310 3.024190 2.934913 2.829963 2.819641 2.810585 2.827147 2.918071 2.911940 2.861836 2.925204 2.802778 2.805715 2.859823 2.895578 2.836205 2.786643 2.731392 2.622843 2.595063 2.624817 2.657810 2.665310 2.968553 2.708425 2.772544 2.770690 2.777207 2.791299 2.711438 2.622049 2.701505 2.866920 2.833271 2.705958 2.712641 2.817999 2.938132 2.644927 2.945201 2.828008 3.028722 2.856172 2.840033 2.969646 2.922976 3.177391 2.946698 2.951513 2.977749 3.068177 3.580886 3.423457 3.236406 3.302347 4.993225 5.378683 5.454006 57.409248 57.410211 57.390685 57.394375 57.394426 57.397298 57.405407 57.398336 57.408281 57.410065 57.410340 57.408677 57.368703 57.392298 57.404280 57.395001 57.400287 57.390795 57.397802 57.398509 80.071032 105.845567 105.841615 105.838683 1.053111814991D+03 PT14038.600S 2018-04-12T18:06:18.000+02:00 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13229 0.85949 0.94073 0.91433 1.21779 1.19596 1.04709 0.41303 0.40221 0.33081 1.13226 0.85938 0.93524 0.92309 1.32895 1.14943 0.97828 0.47224 0.36808 0.16591 1.13227 0.85938 0.94024 0.89872 1.13419 1.14489 1.17531 0.30641 0.31832 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13237 0.85941 0.94508 0.92921 1.21343 1.18520 1.03102 0.42380 0.39720 0.34476 1.13228 0.85942 0.93406 0.92826 1.34859 1.12492 0.96439 0.48870 0.35983 0.17714 1.13232 0.85937 0.94268 0.90806 1.07724 1.18870 1.16534 0.26264 0.36127 0.37742 1.15941 0.83090 0.83205 0.74402 1.08681 1.02644 0.88910 0.26556 0.22268 0.02410 1.17438 0.81384 0.71328 0.61242 0.84670 0.84931 0.86636 -0.04246 -0.07034 -0.01537 1.17432 0.81401 0.71916 0.63594 0.86851 0.88630 0.86773 0.07127 0.12433 0.00455 1.17425 0.81406 0.72069 0.67073 0.92556 0.87513 0.87853 0.20770 0.11508 0.13874 1.17431 0.81415 0.72171 0.64485 0.90176 0.88294 0.86797 0.18190 0.16748 0.10707 1.17430 0.81401 0.72159 0.66616 0.88315 0.85489 0.91725 0.13214 0.10735 0.17203 1.17445 0.81400 0.73961 0.56096 0.90040 0.93327 0.70413 0.03948 0.20572 -0.01562 1.17438 0.81361 0.74261 0.50544 0.83924 0.83293 0.90431 0.05527 0.08532 -0.10018 1.17429 0.81415 0.72289 0.63794 0.87926 0.91720 0.86685 0.13637 0.18522 0.12425 1.17442 0.81403 0.74893 0.54688 0.88863 0.79845 0.89881 0.14882 0.20409 0.05085 1.17432 0.81383 0.74939 0.46389 0.86637 0.84343 0.90408 0.03545 0.07130 -0.32711 1.17433 0.81412 0.72726 0.66493 0.89025 0.81009 0.92718 0.14708 0.06898 0.17827 1.17437 0.81398 0.74900 0.55649 0.88487 0.81105 0.92223 0.13896 0.21736 0.15361 1.17438 0.81370 0.75697 0.42775 0.89901 0.88098 0.76601 0.08875 0.17164 0.00500 1.17435 0.81397 0.74599 0.58785 0.85632 0.83280 0.93306 0.17645 0.18977 0.19003 1.17441 0.81382 0.76770 0.34832 0.80768 0.84903 0.88615 0.03399 0.12193 -0.01934 1.17429 0.81405 0.74175 0.55791 0.88686 0.86135 0.89844 0.19519 0.21818 0.03857 1.17431 0.81431 0.73445 0.68157 0.88328 0.92496 0.86152 0.18152 0.21283 0.15303 1.17430 0.81432 0.73346 0.69162 0.90675 0.93512 0.83195 0.19864 0.21784 0.11943 1.17439 0.81427 0.75041 0.68267 0.97896 0.80562 0.83647 0.19863 0.12230 0.13864 1.17435 0.81430 0.74834 0.68687 0.81740 0.87118 0.94522 0.12614 0.14520 0.20566 0.51467 0.27927 0.51099 0.22064 0.51217 0.28374 0.51463 0.28420 0.51312 0.25314 0.51585 0.25326 0.51244 0.27984 0.51969 0.28468 0.51395 0.29894 0.51100 0.28111 0.51643 0.25778 0.51261 0.26936 0.51819 0.25565 0.51659 0.25630 0.49100 0.18240 0.51656 0.25024 0.51575 0.24303 0.51377 0.27072 0.51409 0.25880 0.50898 0.30578 0.51557 0.25535 0.51365 0.27144 0.50813 0.30740 0.51369 0.28051 0.51226 0.24532 0.51252 0.24566 0.51134 0.26324 0.51321 0.24391 0.51179 0.26842 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 O O O N 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 -0.461466 -0.317611 -0.275038 -0.081061 0.251889 -0.166110 -0.520465 -0.464153 -0.442869 -0.056404 0.147061 -0.458429 -0.273904 0.405052 -0.402497 -0.421931 0.015813 -0.500569 0.216301 -0.386589 -0.621785 -0.623415 -0.502369 -0.534662 0.206059 0.268370 0.204089 0.201173 0.233745 0.230899 0.207719 0.195626 0.187109 0.207885 0.225784 0.218028 0.226154 0.227112 0.326604 0.233194 0.241217 0.215512 0.227107 0.185243 0.229076 0.214911 0.184475 0.205793 0.242419 0.241818 0.225419 0.242879 0.219794 0.00000 -4.05358716e-01 1.57348232e+00 6.39345801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0303 3.9994 1.6251 4.4382 -127.8783 -137.6205 -144.5000 -5.4310 -0.9334 -4.6453 8.7880 -0.9542 -7.8338 -5.4310 -0.9334 -4.6453 1.7826 96.7338 55.1882 -38.0499 58.9245 9.0952 -5.6873 31.2103 -3.2349 -25.2690 -3667.6410 -3920.2054 -2394.1088 -89.9663 7.4813 -2.6930 -55.7281 99.7380 -67.1618 -1070.0363 -1046.0866 -999.9407 -61.0434 -22.0284 30.0108 0 -1058.4820811 9.715E-9 6.161E-6 6.533662,-0.7094252,-5.8242367,-4.0378158,-0.6939544,-3.4536631 C01 [X(C20H29N1O3)] -0.4053587 1.5734823 0.6393458 @ -0.000004530 -0.000008210 0.000015098 -0.000004874 0.000012716 -0.000003373 -0.000003272 -0.000011843 -0.000000006 -0.000010793 -0.000009002 0.000008719 0.000006023 -0.000000137 -0.000015749 -0.000003629 0.000014569 -0.000012120 0.000004164 0.000010966 0.000010799 -0.000002802 0.000001698 -0.000010838 0.000008311 -0.000008449 0.000007377 0.000004184 -0.000000479 -0.000010851 -0.000012049 0.000001920 -0.000008196 -0.000005403 0.000002900 0.000010971 -0.000010758 -0.000003830 0.000008706 -0.000012036 0.000016721 -0.000000367 0.000000844 -0.000009783 0.000003091 0.000011823 -0.000004943 -0.000008240 0.000012346 -0.000021506 0.000009105 0.000008265 -0.000004569 -0.000002842 -0.000001572 0.000013165 0.000002525 0.000000078 -0.000003732 0.000001415 -0.000004227 -0.000006595 0.000006281 0.000001754 -0.000004266 -0.000005531 -0.000007079 0.000004252 0.000004877 0.000001492 0.000007386 -0.000005301 0.000001358 0.000000520 -0.000000062 0.000004600 0.000003482 0.000004815 0.000005775 -0.000001182 -0.000003966 0.000000920 0.000003548 -0.000005121 -0.000001630 0.000003137 -0.000001030 0.000000954 0.000008946 -0.000001154 0.000000434 -0.000002612 -0.000003276 -0.000003689 0.000008018 -0.000000818 -0.000002714 0.000002337 -0.000000456 0.000002838 -0.000003744 -0.000001724 -0.000000467 0.000000556 -0.000004703 -0.000004016 0.000006693 0.000000603 -0.000001480 0.000000231 0.000008965 -0.000001028 0.000003665 -0.000001991 -0.000000744 0.000004075 0.000002161 -0.000001506 -0.000001542 -0.000000852 0.000002503 -0.000005910 0.000000578 0.000002305 0.000002179 0.000000854 0.000004523 0.000000134 0.000004467 0.000007083 -0.000000789 0.000000272 0.000005978 -0.000002378 -0.000003431 0.000003298 0.000001303 0.000001085 0.000006982 0.000000384 -0.000006189 -0.000003850 -0.000002013 -0.000002286 -0.000001789 -0.000004425 0.000000384 0.000002510 -0.000003132 0.000007511 -0.000002996 -0.000003293 -0.000001069 0.000000174 -0.000003320 -0.000000139 -0.000002586 -0.000003819 0.000001023 302.2188999999998 AuxInfo=1/0/N:21,22,24,23,16,18,13,8,12,20,9,15,7,14,6,10,19,11,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,17.3,18.3,19.3/rA:53OOONCCCCCCC3CC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s7;s5;s8s10;s6;s11;s4s9;s13s14;s2s11;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s15;s15;s16;s1;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000290101 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:21,22,24,23,16,18,13,8,12,20,9,15,7,14,6,10,19,11,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,17.3,18.3,19.3/rA:53OOONCCCCCCC3CC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s7;s5;s8s10;s6;s11;s4s9;s13s14;s2s11;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s15;s15;s16;s1;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26494.inp" -scrdir="/scratch/" chk=000290101-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290101 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 16 16 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000562 0.000104 0.112085 0.023788 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.132103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2261.2557811782 298 692 298 90 90 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 53 53 53 1.00e+00 60 F C20H29NO3 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 0 302.2188999999998 AuxInfo=1/0/N:21,22,24,23,16,18,13,8,12,20,9,15,7,14,6,10,19,11,17,5,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,14.3,17.3,18.3,19.3/rA:53OOONCCCCCCC3CC3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s7;s5;s8s10;s6;s11;s4s9;s13s14;s2s11;s14;s3s17;s18s19;s4;s4;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s15;s15;s16;s1;s18;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2291559 0.2160906 0.1787437 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= 20503 NPrTT= 102969 LenC2= 18426 LenP2D= 57455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.18D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1058.06875248991 -1058.17371396518 -0.104961475267 -1058.43303146153 -0.259317496349 -1058.44860844959 -0.015576988056 -1058.47968579357 -0.031077343985 -1058.48189759614 -0.002211802566 -1058.48200653759 -0.000108941451 -1058.48203141681 -0.000024879220 -1058.48201195482 0.000019461991 -1058.48201516953 -0.000003214710 -1058.48201381644 0.000001353092 -1058.48201655657 -0.000002740137 -1058.48201661043 -0.000000053855 -1058.48201661212 -0.000000001691 -1058.48201661221 -0.000000000087 -1058.48201661229 -0.000000000080 -1058.48201661222 0.000000000064 -1058.48201661 17 1.053112114785e+03 -6.989512641044e+03 2.616662728468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 402653184 MDV= 402469783 LenX= 402469783 LenY= 402380538 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652352 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.90D+02 1.74D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.50D+02 2.25D+00. 159 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 5.45D-01 6.07D-02. 159 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.70D-04 8.69D-04. 80 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.31D-08 9.44D-06. 4 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.33D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.13D-15 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 722 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.612 4.743 197.065 -10.273 3.567 235.690 526.268 -2.421 287.458 -30.924 3.474 448.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13352.700S 2018-04-12T19:02:13.000+02:00 -18.79585 -18.76989 -18.74626 -13.97098 -9.96194 -9.95545 -9.95514 -9.93419 -9.92983 -9.91286 -9.91081 -9.90505 -9.90426 -9.89981 -9.89859 -9.89370 -9.89369 -9.89344 -9.89301 -9.89267 -9.88982 -9.88772 -9.87381 -9.87000 -0.97400 -0.94159 -0.91148 -0.81560 -0.78677 -0.75461 -0.71394 -0.70017 -0.68062 -0.66935 -0.65010 -0.63787 -0.62857 -0.61834 -0.60737 -0.57463 -0.55258 -0.54594 -0.53270 -0.52134 -0.49877 -0.49219 -0.47403 -0.46408 -0.45162 -0.43815 -0.43133 -0.41762 -0.41135 -0.40845 -0.40505 -0.39963 -0.39121 -0.39011 -0.38950 -0.37922 -0.37694 -0.36609 -0.36171 -0.35933 -0.35203 -0.34847 -0.33381 -0.33194 -0.32955 -0.32783 -0.31610 -0.30862 -0.30701 -0.29975 -0.29755 -0.29010 -0.28913 -0.28566 -0.28232 -0.27471 -0.27138 -0.26795 -0.25623 -0.24986 -0.23014 -0.22288 -0.20646 -0.19214 -0.17168 -0.14214 -0.05155 -0.03014 0.02190 0.02976 0.04956 0.06088 0.08421 0.08602 0.09264 0.09598 0.10065 0.10503 0.11456 0.11603 0.12028 0.12126 0.13172 0.13388 0.13496 0.14129 0.14349 0.15102 0.15215 0.15702 0.16117 0.16333 0.16424 0.16609 0.17198 0.17295 0.17726 0.17873 0.18506 0.18894 0.19107 0.19339 0.19827 0.20101 0.20175 0.20620 0.21284 0.21331 0.21546 0.21998 0.22624 0.22840 0.23473 0.24787 0.25130 0.25288 0.25889 0.26121 0.26519 0.27185 0.27391 0.27823 0.28516 0.29261 0.29862 0.30143 0.30829 0.31567 0.32072 0.32342 0.32826 0.33554 0.34204 0.34510 0.34898 0.35555 0.35756 0.36697 0.37157 0.37944 0.38249 0.38444 0.38963 0.39021 0.39415 0.39899 0.40505 0.41055 0.41439 0.42669 0.43079 0.43235 0.43857 0.44455 0.44773 0.45427 0.47738 0.48027 0.48881 0.49698 0.50541 0.51605 0.51767 0.53084 0.54274 0.54796 0.55712 0.56454 0.58239 0.59349 0.60600 0.61424 0.61871 0.62986 0.64394 0.64659 0.66133 0.67188 0.68303 0.68773 0.70949 0.72368 0.73988 0.76115 0.77986 0.79226 0.80180 0.80833 0.82980 0.83332 0.84819 0.85164 0.86225 0.87195 0.90221 0.90508 0.91426 0.92634 0.93012 0.94389 0.94722 0.96812 0.97589 0.98643 0.99846 1.01154 1.02159 1.03152 1.03735 1.04025 1.04241 1.04477 1.05492 1.06511 1.08308 1.09675 1.09945 1.10594 1.11079 1.13548 1.13982 1.14589 1.14675 1.16110 1.17384 1.17853 1.19222 1.20370 1.22011 1.22605 1.23804 1.25341 1.26315 1.27397 1.28557 1.30636 1.31394 1.33537 1.36087 1.37274 1.39008 1.43100 1.46631 1.48188 1.51580 1.55200 1.59789 1.78027 1.80279 1.87356 22.33943 22.48678 22.51220 22.53556 22.54279 22.55400 22.60178 22.61235 22.62051 22.62341 22.64726 22.67499 22.69263 22.70730 22.71995 22.73013 22.74528 22.76636 22.77867 22.83123 31.56055 41.55602 41.56294 41.60925 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 O O O N 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 -0.461484 -0.317598 -0.274994 -0.080967 0.251571 -0.166438 -0.520704 -0.463737 -0.442641 -0.056283 0.147698 -0.458543 -0.273801 0.405055 -0.402502 -0.421818 0.015371 -0.500495 0.216191 -0.386610 -0.621809 -0.623425 -0.502299 -0.534602 0.206108 0.268413 0.204069 0.201116 0.233632 0.230859 0.207676 0.195581 0.187122 0.207893 0.225775 0.217971 0.226142 0.227129 0.326591 0.233201 0.241252 0.215521 0.227096 0.185224 0.229076 0.214897 0.184466 0.205778 0.242420 0.241795 0.225413 0.242869 0.219780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.134892 -0.317598 -0.274994 -0.080967 0.251571 0.039670 -0.048221 -0.028989 -0.004107 0.139298 0.147698 -0.063529 -0.048026 0.405055 0.041610 -0.194689 0.015371 -0.267294 0.216191 -0.145358 0.006032 0.005014 0.187694 0.153459 0.00000 1.29787465e+00 -9.92992806e-01 6.15270769e-01 2.73612336e+02 4.74324593e+00 1.97064572e+02 -1.02730035e+01 3.56695590e+00 2.35689570e+02 -14.8476 -4.0939 -0.0005 -0.0004 0.0003 3.3960 14.4151 35.8049 45.2375 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9233 35.6934 45.2215 53.5649 73.3917 79.1450 95.9342 99.9300 103.3037 119.1861 129.1875 179.7578 186.6895 193.7534 216.3355 226.9014 229.9051 240.2469 246.8379 259.7630 275.2849 285.9004 291.0219 308.1364 312.3272 333.3436 339.9285 369.2899 380.5872 386.6976 418.6175 438.8352 447.6417 471.1438 481.4288 491.4546 504.2160 532.6307 557.5487 578.3900 616.4658 631.0531 669.3651 690.9745 732.3931 743.5119 769.7609 786.9371 792.5933 814.9943 822.2853 842.4935 859.0829 884.6671 908.0336 924.0633 941.8510 949.3684 961.0712 974.8185 994.6629 1013.8852 1020.3287 1028.5785 1032.6369 1035.9778 1054.1322 1069.2577 1079.8336 1084.9121 1094.7864 1102.2820 1111.3350 1112.6778 1122.0642 1134.6079 1143.5542 1148.2633 1152.1141 1166.8339 1174.9895 1186.4692 1202.8458 1206.5665 1227.7205 1235.1716 1253.5862 1254.9275 1260.7090 1274.1444 1281.6683 1304.6245 1307.1964 1311.1660 1314.8443 1333.1009 1338.5464 1358.8946 1359.5056 1384.4787 1390.9350 1393.6783 1406.9069 1417.6549 1433.0174 1439.4741 1440.2919 1453.3746 1454.6202 1456.9583 1461.0037 1461.6820 1462.4977 1466.2562 1467.8685 1469.2161 1472.5014 1474.7025 1477.0246 1478.3097 1486.1488 1560.3321 1597.3322 1651.0534 2839.1892 2851.3729 2880.2995 2936.0612 2959.8075 2961.0130 2967.9138 2978.4442 2980.4783 2982.9468 2984.3382 3013.5914 3023.3061 3023.3707 3033.8677 3043.7580 3048.1183 3058.4854 3073.6820 3083.4456 3088.3193 3103.1458 3112.5036 3122.9465 3123.3394 3127.4327 3134.2718 3164.1815 3545.8115 2.7374 3.4144 3.7070 4.3713 2.8158 3.0429 3.5273 1.3412 2.3527 3.8399 3.0793 3.3485 3.2040 3.2917 2.1973 2.4807 1.2295 1.8264 1.5004 1.4876 2.3192 3.6840 1.8723 1.9272 2.7843 3.8122 2.4568 3.0521 4.7018 4.5255 3.0559 2.3558 3.9371 2.2284 3.9251 3.0808 3.6311 3.8091 3.6424 4.9001 3.5354 4.3265 4.0846 5.9918 1.7397 3.4573 1.7002 2.6488 1.9302 1.8493 3.7456 3.0904 2.0623 2.8491 3.0636 1.3845 2.3563 3.0670 1.3627 3.4142 2.9368 2.4684 5.1460 1.9066 1.8438 2.4534 2.2695 2.1585 1.9946 1.6126 1.8363 1.3742 1.2658 2.0346 2.2201 1.5017 1.4235 1.4715 1.5082 1.9259 1.2657 1.5532 1.4481 2.1743 1.5743 1.6965 3.4838 1.7901 1.7130 1.6022 1.3374 1.2091 1.2560 1.2844 1.3902 1.3745 1.4619 2.1246 2.6663 1.4113 1.8168 1.6806 2.2687 1.1448 1.3009 1.2077 1.2935 1.3304 1.0799 1.1774 1.4400 1.0605 1.1214 1.0586 1.0698 1.0682 1.0909 1.0666 1.1211 1.0854 1.0573 6.1136 7.3030 7.0052 1.0573 1.0581 1.0686 1.0824 1.0329 1.0597 1.0810 1.0648 1.0307 1.0632 1.0676 1.0720 1.0914 1.0810 1.0881 1.1023 1.1039 1.0976 1.1004 1.0995 1.1017 1.0848 1.1060 1.0992 1.0904 1.0896 1.0996 1.0944 1.0658 0.0002 0.0026 0.0045 0.0074 0.0089 0.0112 0.0191 0.0079 0.0148 0.0321 0.0303 0.0637 0.0658 0.0728 0.0606 0.0752 0.0383 0.0621 0.0539 0.0591 0.1036 0.1774 0.0934 0.1078 0.1600 0.2496 0.1673 0.2452 0.4013 0.3987 0.3155 0.2673 0.4648 0.2914 0.5360 0.4384 0.5439 0.6367 0.6671 0.9658 0.7916 1.0151 1.0783 1.6855 0.5498 1.1261 0.5936 0.9664 0.7144 0.7237 1.4922 1.2924 0.8967 1.3138 1.4883 0.6965 1.2316 1.6287 0.7416 1.9115 1.7119 1.4950 3.1564 1.1885 1.1584 1.5514 1.4858 1.4540 1.3703 1.1183 1.2967 0.9837 0.9211 1.4841 1.6469 1.1390 1.0968 1.1431 1.1795 1.5449 1.0296 1.2883 1.2344 1.8649 1.3981 1.5250 3.2256 1.6610 1.6041 1.5325 1.2944 1.2125 1.2645 1.3009 1.4161 1.4393 1.5433 2.3116 2.9035 1.5938 2.0709 1.9233 2.6458 1.3555 1.5740 1.4744 1.5809 1.6557 1.3463 1.4725 1.8110 1.3350 1.4132 1.3409 1.3581 1.3585 1.3936 1.3667 1.4411 1.3976 1.3759 8.7696 10.9785 11.2511 5.0216 5.0687 5.2234 5.4975 5.3316 5.4742 5.6101 5.5657 5.3948 5.5737 5.6023 5.7360 5.8777 5.8220 5.9008 6.0170 6.0426 6.0493 6.1251 6.1593 6.1909 6.1546 6.3127 6.3161 6.2673 6.2788 6.3642 6.4558 7.8952 0.1846 0.6979 0.4326 0.1939 1.4560 2.7418 2.8436 0.6150 1.8283 3.4515 6.2637 3.5816 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