Gaussian 09 GINC-KIMIK2124 CBGUSER 000064675 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:21,19,18,15,13,11,9,7,5,4,6,8,10,16,14,17,20,12,3,2,1/CRV:18.3,19.2/rA:57ONN2CCCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s3s10;s11;s2;s13;s3s14;s2;s15;s18;s1s17;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23181.inp" -scrdir="/scratch/" chk=000064675.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 20 57 12 14 17 12 16 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 15 38 39 16 40 41 18 42 43 44 45 20 46 47 19 48 49 21 50 51 52 53 54 55 56 1.4221 0.9725 1.37 1.4398 1.439 1.3104 1.4929 1.5323 1.5305 1.0969 1.0971 1.5319 1.0974 1.0976 1.5324 1.0964 1.0965 1.5304 1.097 1.097 1.5256 1.0974 1.0974 1.5305 1.0965 1.0964 1.4929 1.0937 1.0968 1.5315 1.0971 1.0971 1.5326 1.0974 1.0972 1.5341 1.0947 1.0942 1.5317 1.0972 1.0975 1.0956 1.0948 1.5192 1.0959 1.0973 1.5288 1.0969 1.0971 1.5212 1.0961 1.0961 1.0947 1.095 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 20 12 12 14 12 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 2 2 3 11 11 11 15 15 38 2 2 2 16 16 40 13 13 13 18 18 42 3 3 3 14 14 44 2 2 2 20 20 46 15 15 15 19 19 48 18 18 18 21 21 50 1 1 1 17 17 52 19 19 19 54 54 55 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 57 14 17 17 16 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 3 10 10 15 38 39 38 39 39 16 40 41 40 41 41 18 42 43 42 43 43 14 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 21 50 51 50 51 51 17 52 53 52 53 53 54 55 56 55 56 56 107.053 109.2028 127.9602 121.43 104.0515 113.5668 108.9001 108.7748 109.4425 109.1901 106.7401 115.92 108.5001 108.6023 108.696 108.4186 106.2884 111.1716 109.6339 109.5032 109.6419 109.5638 107.2419 113.5492 108.8718 108.788 109.2746 109.3941 106.7376 112.4766 109.4292 109.5246 109.3692 109.55 106.3011 111.0884 109.6686 109.5616 109.6692 109.555 107.2158 110.9582 110.744 109.5043 110.6245 108.1976 106.6799 113.4469 109.4123 109.2619 108.8001 108.9497 106.7515 116.6926 122.4582 120.847 115.7965 108.5214 108.8566 108.412 108.5312 106.3188 101.2392 111.6835 112.4398 110.4344 111.6329 109.2402 115.8019 108.6687 108.271 108.8502 108.5314 106.3111 107.6213 108.897 110.0237 110.8962 111.106 108.2764 110.0074 111.7938 109.9953 110.6498 109.3662 104.8993 113.3874 108.9218 108.8766 109.5275 109.1736 106.7374 111.3387 109.7798 109.8231 109.3011 109.2443 107.2613 109.4513 108.1044 108.3547 111.3725 111.1479 108.3111 111.0028 111.0 110.2394 108.3199 108.0814 108.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 57 57 57 14 14 17 17 12 12 12 17 17 17 12 12 12 14 14 14 16 16 12 12 12 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 34 34 35 35 9 9 9 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 2 2 2 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 18 18 18 50 50 50 51 51 51 1 1 1 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 12 12 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 17 52 53 3 10 3 10 16 40 41 16 40 41 20 46 47 20 46 47 2 10 14 44 45 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 2 3 2 3 2 3 15 38 39 15 38 39 15 38 39 18 42 43 18 42 43 18 42 43 3 44 45 3 44 45 3 44 45 19 48 49 19 48 49 19 48 49 1 52 53 1 52 53 1 52 53 21 50 51 21 50 51 21 50 51 54 55 56 54 55 56 54 55 56 -179.8544 58.6737 -58.5025 5.9772 -173.4878 172.4045 -7.0604 -9.8761 107.6453 -129.1329 -177.3523 -59.8309 63.3909 -88.5825 34.7698 150.8846 76.3635 -160.2841 -44.1693 1.3813 -179.1446 -7.6998 112.5842 -128.8905 -177.3547 60.0681 -55.0622 60.4241 -62.1531 -177.2834 -55.5486 -178.1257 66.7439 179.4959 -59.1118 58.2891 -58.5839 62.8084 -179.7907 57.9211 179.3134 -63.2857 -178.8689 -56.8958 59.0657 -56.395 65.5781 -178.4604 58.7415 -179.2854 -63.3239 -178.7486 -56.9774 59.1821 59.8639 -178.365 -62.2055 -57.5773 64.1939 -179.6467 -179.0038 59.6008 -57.8231 59.2472 -62.1482 -179.5721 -57.2755 -178.6709 63.9052 179.2685 56.0101 -61.3615 57.4632 -65.7952 176.8332 -58.6766 178.0651 60.6934 178.9577 57.2704 -59.272 -59.6472 178.6655 62.1231 57.7731 -63.9142 179.5434 -93.4338 87.123 29.8933 -149.5499 146.4159 -33.0273 178.9743 56.8407 -58.4716 -58.9971 178.8693 63.557 57.03 -65.1036 179.5841 -177.1358 60.0339 -55.0371 -54.9442 -177.7744 67.1546 60.1382 -62.6921 -177.7631 10.6452 -108.3675 131.1561 -107.7818 133.2056 12.7291 130.4782 11.4655 -109.0109 176.7039 -61.0716 54.9654 -60.5616 61.6629 177.6999 54.7436 176.9681 -66.9948 178.467 -62.054 58.8179 54.4483 173.9272 -65.2009 -60.6214 58.8575 179.7294 -179.7257 59.1029 -58.5965 58.3871 -62.7843 179.5163 -58.1534 -179.3247 62.9758 60.3012 -60.2307 -179.9705 -178.2481 61.22 -58.5198 -61.1658 178.3024 58.5625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 333 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 96690 LenC2= 13024 LenP2D= 39694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.04D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00182 0.00250 0.00315 0.00341 0.00347 0.00349 0.00356 0.00361 0.00373 0.00384 0.00436 0.00475 0.00487 0.00586 0.00753 0.01137 0.01391 0.01717 0.02091 0.03418 0.03424 0.03436 0.03446 0.03456 0.03459 0.03472 0.03481 0.03546 0.03582 0.04027 0.04307 0.04338 0.04406 0.04748 0.04786 0.04791 0.04798 0.04802 0.04807 0.04808 0.04810 0.04811 0.04847 0.04872 0.05021 0.05505 0.05534 0.05613 0.05647 0.05657 0.05685 0.05957 0.06107 0.08094 0.08282 0.08394 0.08412 0.08434 0.08442 0.08448 0.08458 0.08487 0.08491 0.08493 0.08503 0.08790 0.09444 0.09739 0.11051 0.11155 0.11658 0.12168 0.12247 0.12270 0.12276 0.12286 0.12290 0.12302 0.12318 0.12325 0.12338 0.12458 0.12975 0.13232 0.13470 0.16002 0.16023 0.16028 0.16684 0.19971 0.21286 0.21889 0.21906 0.21908 0.21910 0.21912 0.21919 0.21928 0.21952 0.22032 0.22333 0.22376 0.23011 0.23017 0.23708 0.25099 0.26505 0.28572 0.29090 0.29207 0.29217 0.29260 0.29278 0.29310 0.29368 0.29392 0.29483 0.29667 0.29817 0.30470 0.30663 0.31976 0.33301 0.33952 0.33958 0.33961 0.33968 0.33972 0.33992 0.33995 0.33999 0.34002 0.34008 0.34011 0.34016 0.34020 0.34023 0.34029 0.34035 0.34051 0.34066 0.34074 0.34080 0.34085 0.34100 0.34120 0.34122 0.34140 0.34210 0.34216 0.34268 0.34276 0.34281 0.34290 0.34298 0.34317 0.34382 0.35688 0.38172 0.40239 0.44010 0.47856 0.53038 0.61684 RFO step: Lambda=-1.59178098D-08. 1 2 0.00073177 0.00000042 0.00000036 0.00000028 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.77897 1.86983 2.66445 2.81006 2.76276 2.49752 2.84597 2.92069 2.92059 2.09765 2.09755 2.92043 2.09812 2.09827 2.91870 2.09750 2.09867 2.92054 2.09817 2.09777 2.93703 2.09525 2.09262 2.92012 2.09839 2.09826 2.85396 2.09455 2.08545 2.92054 2.09802 2.09828 2.92020 2.09842 2.09826 2.96748 2.09837 2.08993 2.92053 2.09825 2.09837 2.09101 2.08642 2.91903 2.08631 2.08960 2.92097 2.09837 2.09842 2.91810 2.09638 2.09637 2.09882 2.09925 2.09104 2.09110 2.08949 1.91722 1.89460 2.20818 2.12975 1.85856 1.97164 1.90683 1.90977 1.90619 1.91042 1.85536 1.98286 1.90383 1.90760 1.90388 1.90756 1.85368 1.97862 1.90502 1.90700 1.90323 1.91062 1.85530 1.97352 1.90575 1.91032 1.90636 1.90950 1.85459 1.95573 1.91278 1.91621 1.92339 1.89350 1.85968 1.98297 1.90384 1.90730 1.90420 1.90784 1.85322 1.97516 1.90829 1.90383 1.93530 1.86223 1.87576 1.97526 1.90999 1.90577 1.90849 1.90634 1.85406 2.01997 2.12159 2.13990 1.98179 1.90453 1.90713 1.90519 1.90762 1.85318 1.77106 1.94100 1.93760 1.95645 1.97160 1.88566 1.97723 1.90887 1.90614 1.90744 1.90635 1.85375 1.86420 1.89720 1.91696 1.94516 1.96208 1.87761 1.98425 1.92012 1.90918 1.89314 1.88979 1.86328 1.98000 1.90818 1.90676 1.90612 1.90519 1.85331 1.97207 1.90575 1.90470 1.91190 1.91171 1.85396 1.84118 1.93964 1.94316 1.92540 1.91825 1.89606 1.93634 1.93674 1.94743 1.87768 1.88147 1.88139 -3.14127 1.05509 -1.06113 0.10113 -3.10195 2.90813 -0.29495 -0.15617 1.92731 -2.25573 -2.98122 -0.89775 1.20240 -1.42083 0.70620 2.74769 1.34476 -2.81139 -0.76990 0.01183 -3.06757 -0.11305 1.98779 -2.24540 3.11501 0.98707 -1.03272 0.98952 -1.13842 3.12498 -1.03517 3.12008 1.10029 -3.11434 -0.98924 1.03281 -0.98849 1.13661 -3.12452 1.03620 -3.12189 -1.09984 -3.12819 -1.00200 1.02147 -1.00028 1.12591 -3.13381 1.01951 -3.13747 -1.11401 3.13133 -1.01096 1.02600 1.00523 -3.13705 -1.10010 -1.01783 1.12307 -3.12316 3.10365 0.97521 -1.04386 0.97780 -1.15064 3.11347 -1.04556 3.10919 1.09012 -3.06670 1.04995 -0.99670 1.08161 -1.08492 -3.13157 -0.94826 -3.11479 1.12175 -3.13429 1.01572 -1.00693 -1.00605 -3.13923 1.12130 1.01352 -1.11966 3.14088 -1.32686 1.74898 0.82484 -2.38250 2.86237 -0.34497 3.11064 0.98122 -1.03810 -1.03853 3.11524 1.09592 0.98360 -1.14582 3.11805 -3.13670 1.01413 -1.00774 -1.00765 -3.14001 1.12131 1.01231 -1.12005 3.14127 0.16191 -1.90793 2.26565 -1.91052 2.30283 0.19321 2.23732 0.16748 -1.94214 3.12685 -1.02428 0.99703 -1.02318 1.10888 3.13019 0.99801 3.13006 -1.13182 -3.11774 -1.02152 1.06884 1.02351 3.11973 -1.07309 -0.99227 1.10395 -3.08887 -3.13689 1.01400 -1.00558 1.01310 -1.11920 -3.13878 -1.00619 -3.13849 1.12512 1.04433 -1.04208 -3.14055 -3.11001 1.08677 -1.01171 -1.08305 3.11373 1.01526 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 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 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0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00026 -0.00029 -0.00028 0.00074 0.00066 0.00026 0.00018 -0.00098 -0.00113 -0.00107 -0.00052 -0.00066 -0.00061 -0.00053 -0.00056 -0.00059 -0.00108 -0.00111 -0.00113 -0.00009 -0.00002 -0.00055 -0.00075 -0.00068 -0.00043 -0.00042 -0.00039 -0.00042 -0.00041 -0.00038 -0.00045 -0.00044 -0.00041 -0.00020 -0.00021 -0.00018 -0.00021 -0.00022 -0.00019 -0.00021 -0.00021 -0.00018 -0.00025 -0.00029 -0.00025 -0.00026 -0.00030 -0.00026 -0.00029 -0.00033 -0.00028 0.00033 0.00035 0.00028 0.00032 0.00034 0.00027 0.00032 0.00034 0.00027 -0.00052 -0.00050 -0.00051 -0.00050 -0.00048 -0.00049 -0.00050 -0.00048 -0.00049 0.00025 0.00015 0.00020 0.00030 0.00020 0.00026 0.00023 0.00013 0.00018 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 -0.00007 -0.00003 -0.00004 -0.00004 0.00071 0.00063 0.00085 0.00076 0.00069 0.00061 0.00019 0.00019 0.00019 0.00020 0.00020 0.00020 0.00021 0.00020 0.00021 0.00022 0.00022 0.00023 0.00021 0.00021 0.00023 0.00023 0.00023 0.00024 0.00093 0.00115 0.00109 0.00100 0.00123 0.00117 0.00106 0.00128 0.00122 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00011 0.00013 0.00012 0.00021 0.00023 0.00023 0.00017 0.00019 0.00018 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00012 0.00012 0.00013 0.00012 0.00011 0.00012 0.00013 0.00012 0.00013 2.77894 1.86983 2.66441 2.81002 2.76283 2.49758 2.84606 2.92069 2.92061 2.09765 2.09754 2.92041 2.09813 2.09827 2.91874 2.09750 2.09867 2.92058 2.09817 2.09776 2.93695 2.09525 2.09264 2.92012 2.09839 2.09825 2.85397 2.09459 2.08546 2.92054 2.09803 2.09828 2.92018 2.09843 2.09827 2.96742 2.09841 2.08992 2.92053 2.09826 2.09838 2.09103 2.08640 2.91900 2.08630 2.08961 2.92098 2.09837 2.09842 2.91811 2.09639 2.09637 2.09883 2.09926 2.09104 2.09110 2.08949 1.91722 1.89456 2.20810 2.12972 1.85850 1.97159 1.90685 1.90981 1.90619 1.91041 1.85537 1.98291 1.90380 1.90760 1.90386 1.90756 1.85367 1.97864 1.90502 1.90699 1.90321 1.91059 1.85532 1.97348 1.90576 1.91036 1.90635 1.90950 1.85460 1.95566 1.91273 1.91618 1.92347 1.89360 1.85965 1.98296 1.90381 1.90730 1.90421 1.90785 1.85324 1.97536 1.90830 1.90382 1.93526 1.86209 1.87571 1.97527 1.91000 1.90575 1.90849 1.90634 1.85407 2.01995 2.12170 2.13981 1.98175 1.90453 1.90713 1.90521 1.90764 1.85317 1.77105 1.94098 1.93770 1.95635 1.97164 1.88566 1.97726 1.90887 1.90614 1.90743 1.90634 1.85374 1.86414 1.89709 1.91709 1.94508 1.96216 1.87766 1.98425 1.92002 1.90921 1.89318 1.88982 1.86329 1.97998 1.90819 1.90678 1.90611 1.90520 1.85332 1.97207 1.90575 1.90470 1.91189 1.91171 1.85397 1.84118 1.93964 1.94316 1.92543 1.91824 1.89605 1.93634 1.93672 1.94742 1.87769 1.88148 1.88140 -3.14153 1.05480 -1.06141 0.10187 -3.10129 2.90839 -0.29477 -0.15715 1.92618 -2.25681 -2.98174 -0.89841 1.20179 -1.42136 0.70564 2.74710 1.34369 -2.81249 -0.77104 0.01174 -3.06759 -0.11361 1.98704 -2.24608 3.11457 0.98665 -1.03312 0.98911 -1.13882 3.12460 -1.03562 3.11964 1.09987 -3.11454 -0.98944 1.03263 -0.98870 1.13639 -3.12472 1.03599 -3.12210 -1.10002 -3.12844 -1.00229 1.02122 -1.00055 1.12561 -3.13407 1.01923 -3.13780 -1.11429 3.13166 -1.01061 1.02628 1.00555 -3.13671 -1.09983 -1.01751 1.12341 -3.12289 3.10313 0.97471 -1.04437 0.97730 -1.15112 3.11298 -1.04605 3.10871 1.08963 -3.06645 1.05010 -0.99649 1.08192 -1.08472 -3.13131 -0.94803 -3.11466 1.12193 -3.13431 1.01569 -1.00697 -1.00612 -3.13930 1.12123 1.01349 -1.11970 3.14084 -1.32615 1.74961 0.82569 -2.38174 2.86306 -0.34436 3.11083 0.98141 -1.03791 -1.03833 3.11544 1.09612 0.98381 -1.14561 3.11826 -3.13648 1.01435 -1.00750 -1.00744 -3.13980 1.12154 1.01253 -1.11982 3.14151 0.16284 -1.90677 2.26673 -1.90951 2.30406 0.19438 2.23837 0.16876 -1.94092 3.12687 -1.02428 0.99705 -1.02315 1.10888 3.13021 0.99800 3.13004 -1.13182 -3.11763 -1.02140 1.06896 1.02373 3.11996 -1.07286 -0.99210 1.10413 -3.08869 -3.13689 1.01400 -1.00559 1.01310 -1.11919 -3.13878 -1.00619 -3.13848 1.12511 1.04445 -1.04196 -3.14043 -3.10989 1.08688 -1.01158 -1.08292 3.11386 1.01539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.004835 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.621262e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 20 57 12 14 17 12 16 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 15 38 39 16 40 41 18 42 43 44 45 20 46 47 19 48 49 21 50 51 52 53 54 55 56 1.4706 0.9895 1.41 1.487 1.462 1.3216 1.506 1.5456 1.5455 1.11 1.11 1.5454 1.1103 1.1104 1.5445 1.11 1.1106 1.5455 1.1103 1.1101 1.5542 1.1088 1.1074 1.5453 1.1104 1.1103 1.5102 1.1084 1.1036 1.5455 1.1102 1.1104 1.5453 1.1104 1.1104 1.5703 1.1104 1.1059 1.5455 1.1103 1.1104 1.1065 1.1041 1.5447 1.104 1.1058 1.5457 1.1104 1.1104 1.5442 1.1094 1.1093 1.1106 1.1109 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 20 12 12 14 12 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 2 2 3 11 11 11 15 15 38 2 2 2 16 16 40 13 13 13 18 18 42 3 3 3 14 14 44 2 2 2 20 20 46 15 15 15 19 19 48 18 18 18 21 21 50 1 1 1 17 17 52 19 19 19 54 54 55 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 57 14 17 17 16 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 3 10 10 15 38 39 38 39 39 16 40 41 40 41 41 18 42 43 42 43 43 14 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 21 50 51 50 51 51 17 52 53 52 53 53 54 55 56 55 56 56 109.8486 108.5524 126.5195 122.0255 106.4875 112.9668 109.2535 109.4219 109.2166 109.4587 106.3044 113.6093 109.0813 109.2975 109.0841 109.295 106.2083 113.3663 109.1494 109.2631 109.0472 109.4704 106.3008 113.0744 109.1914 109.4532 109.2266 109.4064 106.2604 112.0551 109.5941 109.7907 110.2021 108.4895 106.5516 113.6158 109.0818 109.2802 109.1028 109.3112 106.1814 113.1682 109.337 109.0815 110.8848 106.6978 107.4729 113.1742 109.4345 109.1925 109.3486 109.225 106.2297 115.7358 121.5582 122.6073 113.5481 109.1215 109.2707 109.1596 109.2984 106.1794 101.4745 111.2111 111.0165 112.0964 112.9642 108.0406 113.2869 109.3701 109.2135 109.2884 109.2256 106.212 106.8109 108.7018 109.8339 111.4494 112.4191 107.5793 113.6891 110.0149 109.3878 108.4689 108.2769 106.7579 113.4457 109.3306 109.2494 109.2126 109.1594 106.1871 112.9914 109.1912 109.1314 109.5436 109.5331 106.2239 105.4918 111.1331 111.335 110.3176 109.9077 108.6364 110.9441 110.9669 111.5796 107.5831 107.8004 107.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 57 57 57 14 14 17 17 12 12 12 17 17 17 12 12 12 14 14 14 16 16 12 12 12 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 34 34 35 35 9 9 9 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 2 2 2 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 18 18 18 50 50 50 51 51 1 1 1 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 12 12 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 17 52 53 3 10 3 10 16 40 41 16 40 41 20 46 47 20 46 47 2 10 14 44 45 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 2 3 2 3 2 3 15 38 39 15 38 39 15 38 39 18 42 43 18 42 43 18 42 43 3 44 45 3 44 45 3 44 45 19 48 49 19 48 49 19 48 49 1 52 53 1 52 53 1 52 53 21 50 51 21 50 51 21 50 51 54 55 56 54 55 56 54 55 -179.9813 60.4524 -60.7984 5.7941 -177.7285 166.6234 -16.8992 -8.9477 110.4265 -129.2439 -170.8113 -51.4371 68.8924 -81.4076 40.4625 157.4309 77.0493 -161.0807 -44.1123 0.6778 -175.7588 -6.4775 113.8919 -128.652 178.4768 56.5549 -59.1707 56.6954 -65.2264 179.0479 -59.3107 178.7674 63.0418 -178.4383 -56.6791 59.1759 -56.6362 65.123 -179.022 59.3699 -178.871 -63.016 -179.2323 -57.4101 58.5259 -57.312 64.5101 -179.5538 58.4138 -179.764 -63.828 179.4117 -57.9237 58.7855 57.5954 -179.74 -63.0308 -58.3176 64.347 -178.9438 177.8261 55.8755 -59.8087 56.0237 -65.9269 178.3889 -59.906 178.1434 62.4592 -175.709 60.1578 -57.1065 61.9719 -62.1612 -179.4255 -54.3312 -178.4644 64.2713 -179.5813 58.1964 -57.693 -57.6424 -179.8647 64.2459 58.0707 -64.1517 179.959 -76.0236 100.2091 47.26 -136.5073 164.0019 -19.7653 178.2263 56.2196 -59.4789 -59.5034 178.4899 62.7914 56.3562 -65.6505 178.651 -179.7196 58.1051 -57.739 -57.7342 -179.9095 64.2465 58.0009 -64.1744 179.9815 9.2769 -109.3161 129.8119 -109.4646 131.9423 11.0704 128.1888 9.5958 -111.2762 179.1555 -58.6867 57.1256 -58.6237 63.5341 179.3464 57.1816 179.3394 -64.8483 -178.6333 -58.5291 61.2403 58.6429 178.7471 -61.4835 -56.8528 63.2515 -176.9791 -179.7306 58.0978 -57.6154 58.0461 -64.1255 -179.8388 -57.6506 -179.8222 64.4645 59.8355 -59.7066 -179.9404 -178.1906 62.2673 -57.9665 -62.0541 178.4038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,19,18,15,13,11,9,7,5,4,6,8,10,16,14,17,20,12,3,2,1/CRV:18.3,19.2/rA:57ONN2CCCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s3s10;s11;s2;s13;s3s14;s2;s15;s18;s1s17;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8149671 0.0449236 0.0434319 -9.93339 -9.92251 -9.90219 -9.88972 -9.88234 -9.87935 -9.87829 -9.87685 -9.87649 -9.87568 -9.87566 -9.87558 -9.87514 -9.87463 -9.87449 -9.87015 -0.95353 -0.91271 -0.79704 -0.73657 -0.72927 -0.71741 -0.70198 -0.68653 -0.67599 -0.65722 -0.63174 -0.60087 -0.58264 -0.56551 -0.55442 -0.53393 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.6172 2.3947 0.0673 2.8904 -111.2438 -141.2824 -131.9709 16.9948 -0.3525 -7.5752 16.9219 -13.1167 -3.8052 16.9948 -0.3525 -7.5752 401.3788 9.8541 2.6108 -1.9294 101.8124 5.6002 48.9803 3.6761 -14.8096 -62.8313 -28850.5533 -1454.5889 -501.5092 830.8189 -163.5091 137.8591 -115.4750 22.2543 18.5175 -5285.5551 -5118.0106 -303.4178 -334.3938 -111.0409 39.7714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,19,18,15,13,11,9,7,5,4,6,8,10,16,14,17,20,12,3,2,1/CRV:18.3,19.2/rA:57ONN2CCCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s3s10;s11;s2;s13;s3s14;s2;s15;s18;s1s17;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8103287 0.0441787 0.0427041 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= 252 252 252 254 255 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F 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= 19701 NPrTT= 96690 LenC2= 12947 LenP2D= 39397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.07D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 249 250 250 251 251 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -890.411653890493 -890.560975442674 -0.149321552181 -890.887098108860 -0.326122666186 -890.158331770545 0.728766338315 -890.884693165389 -0.726361394843 -890.975737165535 -0.091044000146 -890.975936827047 -0.000199661512 -890.976164359797 -0.000227532750 -890.976174773873 -0.000010414076 -890.976213766754 -0.000038992881 -890.976213969493 -0.000000202739 -890.976213943499 0.000000025994 -890.976214032378 -0.000000088879 -890.976214051843 -0.000000019465 -890.976214051967 -0.000000000124 -890.976214051958 0.000000000009 -890.976214052 16 8.875953525621e+02 -5.167395706596e+03 1.840735261729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738292. IVT= 261184 IEndB= 261184 NGot= 4160749568 MDV= 3364343729 LenX= 3364343729 LenY= 3364263764 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36263526e-01 9.42149709e-01 2.64687113e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013582150 0.023757312 0.014862359 -0.008551053 0.015183092 0.013313134 0.004934482 -0.009138215 -0.001174916 -0.006620170 0.001248981 -0.000501242 0.000093238 0.001420070 -0.003263988 -0.000414565 -0.002884043 0.006758434 0.006788946 -0.000629613 -0.001943802 -0.006810830 0.002154794 -0.001212207 0.000333814 -0.001874949 0.006206356 0.001424766 -0.000647577 -0.002266514 -0.006923410 0.001304795 -0.000659713 -0.015847912 -0.005691316 -0.024067973 -0.003819683 0.002180670 -0.005018322 0.013852576 -0.005683812 0.007986748 0.004051753 -0.003071555 0.004655031 0.006098884 -0.017962514 -0.000396574 -0.001120397 0.005237760 0.001659916 0.007745877 -0.001071478 0.000868306 0.002574453 0.001835893 -0.003086060 0.004493090 -0.004290659 -0.006879654 -0.005694302 -0.000663096 0.002148281 0.000625887 -0.007956385 0.002474327 0.001427507 0.002975884 0.007942644 -0.000933976 -0.003278174 -0.008038244 0.000507466 0.008165654 -0.002961515 -0.000229430 -0.003113706 -0.007616137 0.000011635 0.008119836 -0.002544245 -0.001162862 -0.007895263 0.003122176 -0.000232141 0.003461737 0.007676754 -0.000574024 0.003618631 0.007203230 0.001508165 -0.005863864 0.000400347 -0.000769117 -0.003416982 -0.007382670 0.000375138 0.007822462 -0.003062080 -0.001759141 0.008862929 -0.001261441 0.000756185 -0.003387472 -0.003034047 0.001926771 0.003235667 0.007578959 0.000167111 -0.007855251 0.002909556 -0.000718530 -0.003351919 -0.008270415 0.000930203 0.008264349 -0.003303818 0.008926541 0.006402001 -0.001565290 0.002330201 0.003407668 0.007380004 0.000263815 0.003565800 0.008128975 -0.000581618 -0.008261573 0.003456274 -0.000236068 -0.006557980 0.004534303 0.003753201 -0.005190716 -0.002353618 -0.005257438 0.000516765 -0.004160354 0.003645909 0.001372641 0.005563717 -0.001119573 0.008037348 -0.002826939 -0.001191686 -0.003313546 -0.007787870 0.001457600 0.002731381 0.007587825 0.001290637 -0.007486621 0.002910084 0.009777947 -0.010352647 0.002138308 -0.003725483 -0.011380337 -0.008444584 -0.001215156 -0.002906131 -0.006599730 -0.000873678 0.006937838 -0.002304084 -0.007839257 -0.000679794 0.002341552 0.005729850 0.014035229 -0.007819552 0.024067973 0.006242865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.993379197123 -890.993397564764 -0.000018367641 -890.993397505129 0.000000059636 -890.993397596820 -0.000000091691 -890.993397614051 -0.000000017232 -890.993397617062 -0.000000003011 -890.993397617123 -0.000000000061 -890.993397617169 -0.000000000045 -890.993397617 8 8.861883523071e+02 -5.131010485820e+03 1.823484400899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738292. IVT= 261184 IEndB= 261184 NGot= 4160749568 MDV= 3364343729 LenX= 3364343729 LenY= 3364263764 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.767723 -14.012282 -13.956527 -9.951157 -9.950057 -9.933956 -9.929362 -9.911173 -9.897241 -9.890053 -9.885618 -9.883661 -9.883341 -9.882220 -9.881457 -9.881137 -9.880945 -9.880880 -9.880841 -9.880766 -9.875722 -0.933228 -0.891011 -0.786067 -0.730512 -0.723093 -0.710597 -0.694425 -0.679686 -0.669665 -0.651662 -0.627380 -0.597783 -0.577403 -0.563415 -0.547804 -0.532863 -0.512869 -0.509455 -0.504004 -0.501935 -0.486550 -0.461844 -0.434904 -0.425816 -0.424971 -0.420201 -0.418246 -0.406134 -0.391301 -0.379299 -0.377717 -0.372879 -0.371513 -0.366676 -0.361571 -0.353875 -0.348115 -0.340215 -0.335244 -0.332178 -0.325635 -0.321477 -0.317597 -0.312880 -0.309145 -0.299604 -0.293605 -0.291574 -0.284704 -0.283561 -0.277825 -0.275176 -0.275105 -0.271250 -0.270019 -0.267300 -0.266650 -0.260901 -0.244325 -0.227082 -0.193843 -0.161238 0.001331 0.024705 0.064457 0.079374 0.087434 0.088731 0.089754 0.091968 0.094473 0.095619 0.104771 0.106278 0.114420 0.120778 0.123370 0.129634 0.136096 0.140438 0.142157 0.148553 0.148838 0.149595 0.154624 0.155135 0.157466 0.161928 0.165339 0.166358 0.167718 0.177281 0.179634 0.180660 0.182510 0.186535 0.190052 0.193612 0.195803 0.199138 0.201676 0.202556 0.202762 0.205125 0.207798 0.210485 0.220756 0.221102 0.225176 0.230827 0.237313 0.238242 0.243808 0.248917 0.252451 0.256753 0.259083 0.260727 0.268153 0.276069 0.281254 0.282591 0.286465 0.290218 0.298373 0.307506 0.310242 0.311515 0.312827 0.313532 0.318660 0.324183 0.332465 0.335502 0.342683 0.345236 0.348790 0.356472 0.363312 0.366720 0.371323 0.379301 0.390760 0.391233 0.398899 0.404049 0.410163 0.422578 0.423906 0.436035 0.438892 0.452836 0.463366 0.467647 0.472336 0.474681 0.480668 0.491415 0.501456 0.505433 0.513710 0.515915 0.521700 0.532246 0.538629 0.548674 0.556888 0.558898 0.563705 0.581469 0.594151 0.609698 0.641526 0.650164 0.662575 0.682964 0.721015 0.742009 0.763939 0.809415 0.817983 0.840065 0.849706 0.860471 0.865490 0.874189 0.892000 0.899844 0.929762 0.943673 0.950331 0.955571 0.962136 0.965572 0.970688 0.974868 0.980798 0.991152 1.000471 1.009290 1.012409 1.023692 1.026329 1.030633 1.035064 1.056788 1.068330 1.077878 1.087088 1.091271 1.099955 1.107355 1.120183 1.125878 1.137919 1.147031 1.162115 1.168105 1.175271 1.178435 1.180342 1.182360 1.187147 1.195273 1.205723 1.210956 1.228936 1.239155 1.288157 1.297921 1.342550 1.360668 1.365691 1.412889 1.428119 1.459521 1.519493 1.570400 1.582920 1.629928 22.460910 22.481477 22.511389 22.533400 22.550988 22.574415 22.595455 22.611805 22.618397 22.633968 22.639360 22.656695 22.671794 22.683840 22.688562 22.696946 22.698067 22.699532 31.516523 31.588556 41.467771 29.119251 22.046683 22.047538 15.960120 15.955159 15.957923 15.958579 15.957808 15.956307 15.958070 15.958045 15.958933 15.958099 15.958124 15.958202 15.958185 15.958904 15.958237 15.957921 15.957405 15.957735 2.541251 1.768249 1.914072 1.318865 1.325218 1.346058 1.390122 1.561995 1.543365 1.464983 1.455394 1.472573 1.584435 1.469295 1.497602 1.456302 1.269005 1.169172 1.240095 1.252352 1.416594 1.476015 1.092332 0.855447 1.001803 1.470637 0.856082 0.897508 1.008473 1.152945 1.068775 1.239726 1.096762 1.184157 1.144710 1.111818 1.289815 1.137879 1.240056 1.177340 1.186399 1.206649 1.194605 1.281408 1.317166 1.122714 1.262905 1.942163 1.144193 1.258430 1.397380 1.155411 1.105721 1.165282 1.038957 1.026148 1.003526 1.454890 1.577456 2.167902 1.887066 1.781306 1.851419 1.462251 1.226447 1.033433 1.252238 1.030573 1.122156 1.046314 0.991389 0.988326 1.075517 1.153248 1.101354 1.069315 1.506358 1.141786 1.312052 1.261802 1.274573 1.186334 1.072291 1.082427 1.210597 1.226220 1.363042 1.340842 1.219799 1.330270 1.206208 1.182387 1.178400 1.315374 0.855266 1.118237 1.242459 1.194566 1.236647 1.253185 1.228353 1.175291 1.363448 1.190252 1.272633 1.362665 1.147989 1.296424 1.345984 1.410008 1.495748 1.526282 1.352340 1.643701 1.508618 1.666909 1.456235 1.566764 1.499895 1.404316 1.532949 1.263242 1.458781 1.434162 1.707258 1.278897 1.112047 1.034003 1.059322 1.253237 1.407753 1.500908 1.874823 1.565859 1.781262 1.762664 1.641159 1.744967 1.799234 1.674196 1.572016 1.672764 1.675407 1.620886 1.947714 2.488218 2.080901 2.153635 2.324698 2.145068 2.294220 2.072586 1.997438 1.938872 2.128724 2.071869 2.392054 2.399282 1.731602 2.617699 1.734371 2.796606 2.757777 2.598773 2.314156 1.367766 1.646809 1.357525 1.757224 1.812152 2.112424 2.159424 2.089766 2.365468 1.921604 1.857850 2.267511 2.503003 2.288713 2.353442 2.389633 3.023704 2.276173 3.007220 3.117388 2.821379 3.034238 3.021957 3.072378 2.948067 3.041860 2.834470 2.964710 3.014556 2.705749 2.856243 2.914577 3.053840 2.930027 2.531701 2.967330 2.927141 2.808975 2.975403 2.904007 2.486614 2.555275 2.775407 2.589209 2.612733 2.676222 2.655342 2.702676 2.599150 2.583075 2.615722 2.629175 2.579950 2.577389 2.588550 2.616930 2.617348 2.572254 2.602371 2.623617 2.732514 2.839102 2.676581 2.897042 2.850342 2.929149 2.788494 2.855354 2.836404 3.829829 2.889086 2.853152 3.620704 3.209831 4.562571 57.413222 57.409712 57.414825 57.406495 57.417254 57.415754 57.412860 57.389573 57.405529 57.386755 57.400570 57.395855 57.387293 57.380654 57.375868 57.372596 57.373774 57.375383 80.071512 80.069283 105.852548 8.861883523071D+02 PT5559.900S 2017-05-31T09:57:50.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13228 0.85954 0.94257 0.90114 1.26439 0.98950 1.21235 0.46811 0.23243 0.42819 1.15906 0.83117 0.81712 0.66128 1.01943 0.97130 1.14216 0.15030 0.10966 0.30601 1.15986 0.83022 0.88785 0.77150 0.90589 1.02534 0.96267 0.10470 0.20710 0.24832 1.17426 0.81419 0.72482 0.60488 0.86621 0.91610 0.89119 0.04743 0.20346 0.15481 1.17427 0.81418 0.72466 0.60375 0.86724 0.91426 0.89095 0.04769 0.19930 0.15974 1.17426 0.81419 0.72530 0.60397 0.86689 0.91450 0.89307 0.04335 0.19375 0.15169 1.17427 0.81419 0.72498 0.60355 0.86678 0.91640 0.89001 0.04916 0.20437 0.15366 1.17427 0.81418 0.72662 0.60558 0.85439 0.92853 0.89047 0.03394 0.21997 0.14185 1.17427 0.81419 0.72545 0.60238 0.86717 0.91710 0.88971 0.05035 0.20728 0.14963 1.17418 0.81413 0.72567 0.63807 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13236 0.85951 0.94483 0.91667 1.27707 0.95651 1.20095 0.49003 0.22243 0.44815 1.15918 0.83111 0.81657 0.70830 1.00495 0.95627 1.11766 0.18085 0.13429 0.29992 1.15989 0.83022 0.88930 0.77490 0.89907 1.01394 0.96654 0.09885 0.21512 0.26584 1.17431 0.81421 0.72326 0.62125 0.85861 0.91311 0.87985 0.05164 0.20867 0.14629 1.17431 0.81421 0.72360 0.61863 0.85936 0.91129 0.88017 0.04981 0.20330 0.14793 1.17431 0.81421 0.72366 0.61900 0.85895 0.91175 0.88187 0.04203 0.19013 0.14552 1.17431 0.81421 0.72340 0.61954 0.85940 0.91150 0.88017 0.05113 0.20693 0.14804 1.17431 0.81421 0.72467 0.62445 0.84652 0.92428 0.87850 0.04418 0.22119 0.13122 1.17431 0.81421 0.72351 0.61871 0.85951 0.91076 0.88043 0.04989 0.20379 0.14853 1.17424 0.81416 0.72409 0.65305 0.85372 0.93102 0.90019 0.07139 0.17533 0.17331 1.17431 0.81421 0.72350 0.61898 0.85946 0.91075 0.88070 0.05037 0.20489 0.14950 1.17451 0.81393 0.78064 0.29673 0.87506 0.85471 0.79052 0.03973 0.07384 0.09565 1.17431 0.81421 0.72361 0.61823 0.85938 0.91034 0.88088 0.04898 0.20120 0.14922 1.17435 0.81422 0.73369 0.62121 0.82429 0.86332 0.93543 0.10359 0.09517 0.20784 1.17431 0.81422 0.72385 0.61783 0.85965 0.91021 0.88106 0.04684 0.19624 0.14967 1.17436 0.81418 0.73490 0.65377 0.86488 0.88387 0.87963 0.15875 0.13996 0.18978 1.17430 0.81424 0.73466 0.63310 0.94805 0.77519 0.92215 0.17582 0.05291 0.15693 1.17432 0.81423 0.72490 0.61154 0.85875 0.90971 0.88050 0.04006 0.19345 0.14502 1.17431 0.81428 0.72448 0.60700 0.85286 0.91243 0.88324 0.04707 0.19257 0.14890 1.17445 0.81427 0.74787 0.60112 0.93797 0.71348 0.92070 0.20262 0.03039 0.17424 1.17427 0.81436 0.72500 0.68400 0.88278 0.91371 0.90175 0.16711 0.22974 0.20397 0.51364 0.29014 0.51395 0.29000 0.51387 0.29304 0.51400 0.29167 0.51364 0.29096 0.51386 0.29572 0.51382 0.29287 0.51401 0.29053 0.51491 0.28964 0.51261 0.26305 0.51387 0.29412 0.51399 0.29187 0.51285 0.28554 0.50937 0.25258 0.51394 0.29181 0.51381 0.29398 0.51376 0.29564 0.51385 0.29377 0.51635 0.27593 0.51595 0.25735 0.51370 0.29629 0.51362 0.29759 0.51437 0.26162 0.51503 0.26101 0.51361 0.24847 0.51225 0.25340 0.51357 0.29864 0.51353 0.29952 0.51419 0.29103 0.51418 0.29113 0.51611 0.28749 0.51536 0.28301 0.51097 0.27941 0.51097 0.27950 0.51144 0.27379 0.48893 0.16295 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.448504 -0.209111 -0.113676 -0.391185 -0.382610 -0.361418 -0.388629 -0.383535 -0.383649 -0.470517 -0.386664 0.204673 -0.380366 -0.373112 -0.373882 -0.494063 -0.387346 -0.352486 -0.357155 -0.317108 -0.696704 0.196223 0.196052 0.193092 0.194331 0.195401 0.190421 0.193311 0.195459 0.195450 0.224348 0.192011 0.194148 0.201606 0.238043 0.194242 0.192202 0.190595 0.192377 0.207720 0.226696 0.190009 0.188790 0.224007 0.223954 0.237916 0.234348 0.187792 0.186956 0.194785 0.194691 0.196403 0.201626 0.209619 0.209535 0.214767 0.348121 0.00000 5.43546305e-01 9.56366782e-01 4.28779934e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3816 2.4308 0.1090 2.7981 -113.6660 -138.1368 -134.3929 16.6779 0.9033 -9.3030 15.0659 -9.4049 -5.6610 16.6779 0.9033 -9.3030 383.5578 29.1428 6.1339 16.3089 100.5459 15.8214 35.4475 3.5169 -11.9474 -66.8359 -29544.8998 -1361.9269 -508.2360 787.1837 -33.8712 302.0750 -155.0157 45.9192 -10.1068 -5288.7590 -5304.6234 -321.3692 -371.8157 -83.3400 52.7322 0 -890.9933976 3.763E-9 9.219E-6 11.2011223,-6.9923004,-4.2088218,12.3995826,0.671564,-6.9165818 C01 [X(C18H36N2O1)] 0.5435463 0.9563668 0.042878 @ -0.000000789 -0.000024784 -0.000002650 0.000005824 -0.000046815 0.000004654 -0.000022478 -0.000031826 -0.000007838 -0.000006033 0.000002833 -0.000000474 0.000000518 -0.000000508 0.000000435 -0.000009984 0.000000268 -0.000004188 0.000010611 -0.000000981 0.000001813 0.000027285 0.000000436 -0.000009556 -0.000002684 0.000001703 -0.000001760 -0.000025169 -0.000015264 0.000019634 -0.000003871 0.000000218 0.000002494 0.000011534 0.000056677 0.000008318 -0.000004626 0.000000939 -0.000004320 -0.000012115 0.000005011 -0.000004706 0.000002831 -0.000000464 -0.000000428 0.000030558 -0.000000825 -0.000001715 -0.000004635 0.000034378 0.000011282 0.000004826 -0.000000201 -0.000002385 -0.000000302 0.000001209 -0.000000518 -0.000001130 0.000022687 0.000015955 -0.000004523 -0.000000549 -0.000002427 0.000001209 -0.000002264 0.000001761 0.000001293 0.000001091 0.000002430 -0.000000162 -0.000001732 -0.000001610 -0.000000103 0.000001955 -0.000002296 0.000001915 -0.000001992 -0.000000326 0.000001400 0.000001717 -0.000001107 -0.000002587 -0.000001743 0.000001771 -0.000000258 0.000001463 0.000000793 -0.000002460 0.000004483 0.000003002 -0.000003463 -0.000001390 0.000003955 0.000001583 -0.000001681 -0.000002796 -0.000000623 0.000001519 -0.000000619 0.000002459 0.000007970 -0.000005737 0.000003960 -0.000002054 -0.000001235 0.000000367 0.000000584 0.000000483 0.000000266 -0.000002902 -0.000000568 0.000001023 -0.000000997 -0.000002851 0.000001237 0.000001512 -0.000002121 0.000003341 0.000000253 -0.000004112 0.000005806 0.000002649 0.000003389 -0.000000697 0.000001674 0.000000109 -0.000000756 -0.000002583 0.000001079 -0.000007951 0.000004649 0.000004597 0.000001228 -0.000000634 0.000004003 -0.000001516 -0.000006245 -0.000010219 -0.000008188 -0.000002634 0.000005727 -0.000001495 0.000001465 -0.000002381 0.000000419 -0.000001466 -0.000003727 -0.000000306 0.000000448 0.000000782 0.000000115 -0.000002886 -0.000001309 0.000004336 0.000000752 -0.000003188 -0.000002121 -0.000006166 -0.000003608 0.000000968 -0.000002127 -0.000003234 0.000001501 0.000001515 -0.000002762 -0.000000496 -0.000000386 -0.000000475 0.000003106 0.000002037 0.000000778 260.2053999999998 AuxInfo=1/0/N:21,19,18,15,13,11,9,7,5,4,6,8,10,16,14,17,20,12,3,2,1/CRV:18.3,19.2/rA:57ONN2CCCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s3s10;s11;s2;s13;s3s14;s2;s15;s18;s1s17;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000064675 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C18H36N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,19,18,15,13,11,9,7,5,4,6,8,10,16,14,17,20,12,3,2,1/CRV:18.3,19.2/rA:57ONN2CCCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s3s10;s11;s2;s13;s3s14;s2;s15;s18;s1s17;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25724.inp" -scrdir="/scratch/" chk=000064675-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 000064675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000055 0.000015 0.058546 0.022933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.893103e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.3443498050 282 648 282 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C18H36N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,19,18,15,13,11,9,7,5,4,6,8,10,16,14,17,20,12,3,2,1/CRV:18.3,19.2/rA:57ONN2CCCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s2s3s10;s11;s2;s13;s3s14;s2;s15;s18;s1s17;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8103287 0.0441787 0.0427041 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= 19701 NPrTT= 96690 LenC2= 12947 LenP2D= 39397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.07D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 249 250 250 251 252 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -890.468648673501 -890.595943724974 -0.127295051473 -890.897541847806 -0.301598122831 -890.087566934214 0.809974913592 -890.889938424531 -0.802371490317 -890.992722548010 -0.102784123479 -890.992880653517 -0.000158105507 -890.993155418215 -0.000274764698 -890.993167908292 -0.000012490078 -890.993393412034 -0.000225503742 -890.993394745414 -0.000001333380 -890.993394421566 0.000000323848 -890.993394828392 -0.000000406826 -890.993394854016 -0.000000025624 -890.993394854413 -0.000000000397 -890.993394854471 -0.000000000058 -890.993394854 16 8.861883916413e+02 -5.131010636251e+03 1.823484499951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261100 IEndB= 261100 NGot= 402653184 MDV= 402488531 LenX= 402488531 LenY= 402408566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652328 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= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.33D+02 8.38D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 8.21D+01 2.93D+00. 171 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.27D-01 2.93D-02. 168 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 3.06D-05 4.06D-04. 64 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.24D-09 5.29D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.09D-13 6.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 748 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.499 -7.964 199.322 5.696 0.836 173.742 319.637 -13.010 356.313 7.382 17.544 300.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5342.200S 2017-05-31T10:23:55.000+02:00 -18.76772 -14.01228 -13.95652 -9.95116 -9.95005 -9.93395 -9.92936 -9.91117 -9.89724 -9.89005 -9.88562 -9.88366 -9.88334 -9.88222 -9.88146 -9.88114 -9.88094 -9.88088 -9.88084 -9.88077 -9.87572 -0.93323 -0.89101 -0.78606 -0.73051 -0.72309 -0.71060 -0.69442 -0.67969 -0.66966 -0.65166 -0.62738 -0.59778 -0.57740 -0.56341 -0.54780 -0.53286 -0.51287 -0.50945 -0.50400 -0.50194 -0.48655 -0.46184 -0.43490 -0.42582 -0.42497 -0.42020 -0.41825 -0.40613 -0.39130 -0.37930 -0.37772 -0.37288 -0.37151 -0.36668 -0.36157 -0.35387 -0.34811 -0.34021 -0.33524 -0.33218 -0.32563 -0.32148 -0.31760 -0.31288 -0.30914 -0.29960 -0.29361 -0.29157 -0.28470 -0.28356 -0.27783 -0.27518 -0.27510 -0.27125 -0.27002 -0.26730 -0.26665 -0.26090 -0.24432 -0.22708 -0.19384 -0.16124 0.00133 0.02471 0.06446 0.07938 0.08744 0.08873 0.08975 0.09197 0.09448 0.09562 0.10477 0.10628 0.11442 0.12078 0.12337 0.12963 0.13610 0.14044 0.14216 0.14856 0.14884 0.14960 0.15463 0.15514 0.15747 0.16193 0.16534 0.16636 0.16772 0.17728 0.17963 0.18066 0.18251 0.18654 0.19005 0.19361 0.19580 0.19914 0.20168 0.20256 0.20276 0.20512 0.20780 0.21049 0.22076 0.22110 0.22518 0.23083 0.23731 0.23824 0.24381 0.24892 0.25246 0.25676 0.25908 0.26074 0.26816 0.27607 0.28126 0.28259 0.28647 0.29022 0.29837 0.30751 0.31024 0.31151 0.31283 0.31353 0.31866 0.32418 0.33247 0.33550 0.34268 0.34524 0.34879 0.35647 0.36332 0.36673 0.37133 0.37930 0.39076 0.39123 0.39890 0.40405 0.41016 0.42258 0.42391 0.43604 0.43889 0.45284 0.46337 0.46764 0.47233 0.47470 0.48067 0.49142 0.50146 0.50543 0.51372 0.51592 0.52170 0.53225 0.53863 0.54867 0.55690 0.55890 0.56371 0.58147 0.59416 0.60971 0.64153 0.65017 0.66258 0.68297 0.72102 0.74201 0.76394 0.80942 0.81799 0.84007 0.84971 0.86047 0.86549 0.87419 0.89200 0.89984 0.92976 0.94368 0.95033 0.95557 0.96214 0.96557 0.97069 0.97487 0.98080 0.99115 1.00047 1.00929 1.01241 1.02369 1.02633 1.03063 1.03506 1.05679 1.06833 1.07788 1.08709 1.09127 1.09996 1.10736 1.12018 1.12588 1.13792 1.14703 1.16211 1.16810 1.17527 1.17844 1.18034 1.18236 1.18715 1.19527 1.20572 1.21096 1.22894 1.23915 1.28816 1.29792 1.34255 1.36067 1.36569 1.41289 1.42813 1.45952 1.51949 1.57040 1.58292 1.62993 22.46091 22.48148 22.51139 22.53340 22.55099 22.57442 22.59546 22.61181 22.61840 22.63397 22.63936 22.65670 22.67179 22.68384 22.68856 22.69695 22.69807 22.69953 31.51653 31.58856 41.46777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.448504 -0.209117 -0.113713 -0.391190 -0.382612 -0.361430 -0.388631 -0.383547 -0.383642 -0.470516 -0.386662 0.204735 -0.380363 -0.373112 -0.373884 -0.494043 -0.387342 -0.352473 -0.357166 -0.317126 -0.696710 0.196224 0.196052 0.193094 0.194335 0.195404 0.190425 0.193311 0.195458 0.195452 0.224348 0.192010 0.194147 0.201606 0.238044 0.194242 0.192200 0.190595 0.192374 0.207714 0.226694 0.190009 0.188789 0.224005 0.223946 0.237918 0.234347 0.187788 0.186954 0.194789 0.194692 0.196408 0.201628 0.209622 0.209536 0.214770 0.348120 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 O N N C C C C C C C C C C C C C C C C C C -0.100384 -0.209117 -0.113713 0.001086 0.004817 0.024398 0.000137 0.036254 0.002515 -0.030867 -0.000220 0.204735 0.002606 0.061296 0.004915 -0.046092 0.084923 0.022270 0.032315 0.080910 -0.062781 0.00000 5.45019575e-01 9.56327072e-01 1.97145000e-02 2.71498890e+02 -7.96397098e+00 1.99322274e+02 5.69595275e+00 8.35551194e-01 1.73742145e+02 -8.9759 -3.3052 -0.0024 0.0007 0.0016 7.3369 11.6486 16.1330 24.3175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1233 15.7832 24.2639 37.0214 44.5289 51.1720 60.0638 65.3676 67.0596 86.6183 89.5472 91.1613 93.8896 114.1454 121.5791 123.8040 132.2270 144.5354 146.3999 159.6695 164.3965 219.5108 237.0713 253.2967 266.1659 282.4311 295.2545 301.2917 350.4973 364.6364 400.8704 413.1259 433.7253 483.1575 495.4601 626.4871 673.6328 719.2889 720.8746 723.8662 729.8990 733.6442 744.3101 764.0550 776.6924 803.9710 806.1981 831.0652 847.1882 888.3088 891.0987 925.8084 946.1353 955.4881 972.3232 974.1755 984.2787 989.1429 992.0932 997.7634 1009.0188 1028.2593 1029.9507 1033.2732 1058.3248 1072.3375 1075.1878 1078.5160 1080.7486 1081.7485 1086.5087 1094.3697 1123.4635 1132.9443 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