Gaussian 09 GINC-KIMIK2026 CBGUSER 000074480 EM64L-G09RevD.01 6-Jun-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 274.21209999999985 0 1 AuxInfo=1/0/N:22,15,20,21,12,13,18,19,6,7,10,11,8,9,16,17,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,22.1/rA:49O1NNNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s2;s10;s11;s1s4s5;s12s13;s3;s16;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s4;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27308.inp" -scrdir="/scratch/" chk=000074480.chk nprocshared=4 mem=7GB #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 000074480 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 14 5 10 11 8 9 16 14 43 44 6 7 14 8 23 24 9 25 26 27 28 29 30 12 31 32 13 33 34 15 35 36 15 37 38 39 40 17 41 42 18 19 20 45 21 46 22 47 22 48 49 1.2286 1.4627 1.4697 1.4697 1.4687 1.4688 1.4629 1.3749 1.0146 1.0145 1.5337 1.5338 1.5079 1.5333 1.0934 1.0966 1.5333 1.0959 1.0931 1.0963 1.0935 1.0973 1.0978 1.5293 1.093 1.0911 1.5296 1.095 1.0956 1.5245 1.0961 1.0978 1.5243 1.0975 1.0961 1.0969 1.0955 1.5056 1.0984 1.0993 1.388 1.3878 1.3949 1.0863 1.3949 1.0864 1.3949 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 8 8 9 14 14 43 2 2 2 6 6 7 5 5 5 8 8 23 5 5 5 9 9 25 3 3 3 6 6 27 3 3 3 7 7 29 2 2 2 12 12 31 2 2 2 13 13 33 10 10 10 15 15 35 11 11 11 15 15 37 1 1 4 12 12 12 13 13 39 3 3 3 17 17 41 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 9 16 16 43 44 44 6 7 14 7 14 14 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 15 35 36 35 36 36 15 37 38 37 38 38 4 5 5 13 39 40 39 40 40 17 41 42 41 42 42 18 19 19 20 45 45 21 46 46 22 47 47 22 48 48 21 49 49 110.4705 110.4744 111.1875 111.1584 110.4539 110.4662 120.6855 122.8984 116.3266 109.8561 109.8547 105.4011 110.4351 110.5898 110.5892 112.0275 113.3618 112.8228 105.3642 106.1078 106.5656 112.0269 112.9712 113.104 108.9976 103.1803 105.9318 111.1925 111.2446 111.5821 111.0756 103.951 107.5167 111.2 109.6749 110.9823 108.029 109.8717 106.9459 111.1481 114.1394 112.9605 106.3951 103.2226 108.2153 111.1479 112.6907 112.6722 106.0439 106.3294 107.5232 111.3419 109.9312 109.608 109.6332 109.3503 106.8697 111.3221 109.5537 109.8491 109.4766 109.6217 106.9147 124.1094 122.0943 113.7901 110.4563 109.5059 110.0821 109.5288 110.0904 107.1132 111.8799 109.8721 111.3816 108.3412 109.5641 105.5664 119.4956 119.5017 121.0027 119.4996 121.4085 119.084 119.4991 121.1203 119.3805 119.996 120.0109 119.9927 120.0033 120.0034 119.9933 119.9993 119.9967 120.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 9 9 9 16 16 16 8 8 8 16 16 16 8 8 8 9 9 9 43 43 44 44 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 7 7 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 3 3 41 41 42 42 16 16 19 19 16 16 18 18 17 17 45 45 17 17 46 46 18 18 47 47 19 19 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 7 14 6 7 14 12 31 32 12 31 32 13 33 34 13 33 34 6 27 28 6 27 28 7 29 30 7 29 30 17 41 42 17 41 42 1 5 1 5 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 4 1 4 1 4 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 15 35 36 15 35 36 15 35 36 15 37 38 15 37 38 15 37 38 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 18 19 18 19 18 19 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 21 49 21 49 20 49 20 49 -64.2906 57.3829 176.5454 59.157 -179.1694 -60.0069 -178.0168 61.6518 -62.534 58.9495 -61.3818 174.4323 178.0024 59.1253 -62.7686 -58.9662 -177.8433 60.2628 59.5828 -64.7876 175.1422 -177.4258 58.2038 -61.8664 -59.5747 -178.9965 63.0569 177.441 58.0192 -59.9274 59.9952 -179.6254 -63.0131 -176.6113 -56.2318 60.3805 1.0396 -179.8556 -175.3921 3.7127 171.4014 52.3168 -68.9304 50.0753 -69.0094 169.7435 -72.6672 168.2482 47.001 -171.3902 65.0439 -55.2853 -50.0632 -173.6291 66.0417 72.6796 -50.8863 -171.2155 117.7999 -61.3251 -0.8748 -179.9998 -123.5274 57.3476 -55.1542 69.3117 -175.3413 68.5416 -166.9925 -51.6454 -178.6834 -54.2175 61.1296 55.1319 175.5306 -68.1378 -179.098 -58.6993 57.6323 -66.8395 53.5592 169.8908 -55.7936 -177.4888 65.3262 69.0187 -52.6765 -169.8615 -177.1627 61.1421 -56.0429 55.8217 -65.4073 177.4331 178.6156 57.3866 -59.773 -67.1345 171.6365 54.477 52.3181 -68.3881 174.1027 174.1863 53.4801 -64.0291 -68.9522 170.3416 52.8324 -52.3232 68.3694 -174.1029 68.9509 -170.3565 -52.8288 -174.0668 -53.3742 64.1535 -90.0144 89.997 148.7173 -31.2713 34.0183 -145.9703 -179.9832 -1.0187 0.0052 178.9697 179.9897 -0.1391 0.0013 179.8725 -0.0068 179.7718 -178.9955 0.783 -0.0062 179.9769 -179.8797 0.1034 0.0019 179.9567 -179.7766 0.1781 0.0046 -179.9502 -179.9785 0.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 15231 LenP2D= 47872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00351 0.00568 0.00637 0.00664 0.00687 0.00830 0.00958 0.01041 0.01475 0.01622 0.01817 0.01862 0.01968 0.02145 0.02156 0.02157 0.02162 0.02173 0.02200 0.02222 0.02235 0.02259 0.02317 0.02822 0.03233 0.03901 0.04056 0.04102 0.04294 0.04414 0.04457 0.04610 0.04935 0.04983 0.04987 0.05073 0.05093 0.05662 0.05702 0.05848 0.05974 0.05982 0.06184 0.06522 0.06762 0.06986 0.07378 0.07910 0.07967 0.08104 0.08165 0.08467 0.08644 0.08785 0.08825 0.09016 0.09206 0.09245 0.09396 0.09456 0.09857 0.10088 0.11998 0.12342 0.12458 0.13215 0.13616 0.14481 0.15458 0.15563 0.15917 0.15963 0.15999 0.16000 0.16006 0.16100 0.16503 0.17243 0.18308 0.20787 0.21533 0.21623 0.21998 0.22010 0.23272 0.23335 0.24671 0.25971 0.27583 0.27836 0.28106 0.28245 0.29112 0.29221 0.29418 0.30176 0.30991 0.31868 0.32567 0.33731 0.33751 0.33836 0.33864 0.33929 0.33978 0.33982 0.34012 0.34057 0.34110 0.34119 0.34144 0.34158 0.34215 0.34322 0.34331 0.34367 0.34450 0.34590 0.34608 0.34796 0.35095 0.35224 0.35255 0.35267 0.35272 0.35274 0.35899 0.36450 0.37316 0.42313 0.42750 0.42960 0.45184 0.45272 0.46287 0.46651 0.46960 0.47510 0.50165 0.86871 RFO step: Lambda=-5.11059329D-08. 1 2 0.00073216 0.00000019 0.00000094 0.00000093 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 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 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1.91049 1.92975 1.90665 1.93378 1.86624 1.97593 1.86838 1.95493 1.89838 1.90324 1.85822 2.10367 2.10493 2.07379 2.10758 2.08502 2.09058 2.10465 2.06352 2.11492 2.09572 2.09226 2.09518 2.09901 2.09194 2.09223 2.08557 2.09838 2.09923 -1.32306 0.79869 2.81624 0.93696 3.05872 -1.20692 -2.97266 1.19132 -0.88430 1.03392 -1.08529 3.12227 2.90130 0.78471 -1.27111 -1.05899 3.10760 1.05178 0.99403 -1.12986 3.08546 -3.08408 1.07522 -0.99264 -1.08631 3.12994 1.06324 2.99594 0.92900 -1.13770 1.23474 -2.95667 -0.92605 -2.85597 -0.76420 1.26642 -0.00729 -3.09854 -3.00097 0.19097 2.97713 0.86898 -1.18138 0.82868 -1.27947 2.95335 -1.21433 2.96071 0.91035 -3.09724 1.02535 -1.05270 -0.91925 -3.07985 1.12528 1.17574 -0.98485 -3.06291 2.57399 -0.61850 0.40816 -2.78433 -1.64647 1.44423 -0.88395 1.26115 -2.96492 1.21050 -2.92759 -0.87047 -3.03414 -0.88904 1.16807 1.07173 3.13299 -1.09197 -3.05709 -0.99583 1.06240 -1.00263 1.05863 3.11686 -0.98428 -3.12292 1.12241 1.16137 -0.97727 -3.01512 -3.08172 1.06283 -0.97503 1.01467 -1.09176 -3.13819 3.11658 1.01014 -1.03629 -1.12186 3.05489 1.00846 0.93243 -1.16036 3.07130 3.05291 0.96012 -1.09141 -1.16566 3.02474 0.97321 -0.94071 1.15441 -3.07719 1.16009 -3.02797 -0.97639 -3.05550 -0.96038 1.09121 -2.51711 0.66779 1.69155 -1.40673 -0.32826 2.85664 -3.08988 0.05592 0.00917 -3.12822 3.09341 -0.06246 -0.00561 3.12171 -0.00550 -3.14029 3.13188 -0.00292 -0.00162 3.14088 -3.12852 0.01398 -0.00185 -3.13848 3.13293 -0.00370 0.00539 -3.14117 -3.13712 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.004146 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.753067e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 14 5 10 11 8 9 16 14 43 44 6 7 14 8 23 24 9 25 26 27 28 29 30 12 31 32 13 33 34 15 35 36 15 37 38 39 40 17 41 42 18 19 20 45 21 46 22 47 22 48 49 1.2689 1.5182 1.4897 1.4958 1.4888 1.4842 1.4819 1.3786 1.0188 1.026 1.5605 1.5605 1.5683 1.5449 1.1084 1.1049 1.5405 1.1059 1.1047 1.1126 1.1056 1.1069 1.1174 1.546 1.1193 1.1013 1.5412 1.105 1.1168 1.544 1.1072 1.108 1.544 1.1082 1.107 1.1098 1.1063 1.5269 1.1096 1.1199 1.4164 1.418 1.4143 1.0976 1.4121 1.0959 1.4138 1.0962 1.4155 1.0965 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 10 8 8 9 14 14 43 2 2 2 6 6 7 5 5 5 8 8 23 5 5 5 9 9 25 3 3 3 6 6 27 3 3 3 7 7 29 2 2 2 12 12 31 2 2 2 13 13 33 10 10 10 15 15 35 11 11 11 15 15 37 1 1 4 12 12 12 13 13 39 3 3 3 17 17 41 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 9 16 16 43 44 44 6 7 14 7 14 14 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 15 35 36 35 36 36 15 37 38 37 38 38 4 5 5 13 39 40 39 40 40 17 41 42 41 42 42 18 19 19 20 45 45 21 46 46 22 47 47 22 48 48 21 49 49 117.4381 112.3447 110.301 110.9932 111.8936 112.3119 119.838 116.5203 123.0532 113.5094 110.7026 106.16 107.9411 111.5015 106.8464 114.5655 107.2951 110.3728 108.7177 107.681 108.0277 112.1434 110.1036 108.9635 110.7453 106.0907 108.6464 111.8449 110.9331 107.9312 108.8126 108.9506 108.2838 109.4119 108.2701 112.0585 108.7957 110.6929 107.5134 110.6451 111.5209 109.4707 108.9328 108.6051 107.5728 111.039 108.6931 111.0985 110.1151 108.5672 107.2568 111.6127 108.9082 108.5857 110.7125 109.4232 107.4858 110.4199 109.1679 109.2622 109.7056 110.7639 107.4581 122.9321 123.8839 113.1164 109.784 109.4625 110.5702 109.2416 110.7972 106.9279 113.2257 107.0522 112.0014 108.7632 109.0475 106.4662 120.5233 120.6152 118.8161 120.7569 119.4627 119.78 120.59 118.2278 121.1773 120.0763 119.8765 120.0461 120.2651 119.8598 119.8751 119.4935 120.229 120.2768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 9 9 9 16 16 16 8 8 8 16 16 16 8 8 8 9 9 9 43 43 44 44 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 7 7 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 3 3 41 41 42 42 16 16 19 19 16 16 18 18 17 17 45 45 17 17 46 46 18 18 47 47 19 19 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 7 14 6 7 14 12 31 32 12 31 32 13 33 34 13 33 34 6 27 28 6 27 28 7 29 30 7 29 30 17 41 42 17 41 42 1 5 1 5 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 4 1 4 1 4 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 15 35 36 15 35 36 15 35 36 15 37 38 15 37 38 15 37 38 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 18 19 18 19 18 19 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 21 49 21 49 20 49 20 -75.8267 45.7412 161.34 53.673 175.2409 -69.1603 -170.3072 68.2745 -50.6491 59.2415 -62.1768 178.8996 166.2273 44.9531 -72.8365 -60.6745 178.0513 60.2618 56.9617 -64.728 176.7938 -176.7069 61.6034 -56.8748 -62.2405 179.3293 60.9237 171.6601 53.2299 -65.1758 70.77 -169.3791 -53.0385 -163.6199 -43.769 72.5716 -0.4529 -177.5669 -171.9254 10.9606 170.5995 49.8103 -67.6666 47.5017 -73.2875 169.2356 -69.5604 169.6504 52.1736 -177.4723 58.7356 -60.328 -52.6806 -176.4727 64.4637 67.3575 -56.4346 -175.4982 147.4865 -35.4313 23.3945 -159.5234 -94.3294 82.7528 -50.6675 72.2349 -169.8996 69.3334 -167.7642 -49.8987 -173.8608 -50.9584 66.9072 61.4063 179.5087 -62.5634 -175.1612 -57.0587 60.8691 -57.4448 60.6576 178.5855 -56.3977 -178.9339 64.3055 66.5365 -55.9997 -172.7602 -176.5749 60.8889 -55.8716 58.1332 -62.5524 -179.8058 178.5689 57.8833 -59.37 -64.2829 175.0315 57.7782 53.426 -66.4789 175.975 174.9226 55.0177 -62.5284 -66.7867 173.3083 55.7623 -53.8975 66.142 -176.3119 66.4663 -173.4942 -55.9481 -175.07 -55.0306 62.5156 -144.2033 38.275 96.9286 -80.593 -18.7921 163.6863 -177.0446 3.1925 0.521 -179.2419 177.246 -3.5516 -0.3174 178.885 -0.3125 -179.9301 179.4496 -0.168 -0.0949 179.9571 -179.2735 0.7785 -0.1064 -179.8248 179.5105 -0.2079 0.3084 -179.9733 -179.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:22,15,20,21,12,13,18,19,6,7,10,11,8,9,16,17,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,22.1/rA:49O1NNNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s2;s10;s11;s1s4s5;s12s13;s3;s16;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s4;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307407 0.000000 3.971555 4.229982 0.000000 2.300897 2.806389 4.662049 0.000000 2.398272 1.462707 2.939157 2.415877 0.000000 2.728807 2.452711 2.477164 3.745145 1.533723 0.000000 3.476474 2.452740 2.477338 2.909417 1.533784 2.519416 0.000000 3.055327 3.816973 1.468700 4.366856 2.543105 1.533319 2.907964 0.000000 3.714617 3.816993 1.468760 3.704292 2.543159 2.907870 1.533335 2.423136 0.000000 4.604091 1.469680 4.418103 4.150584 2.408959 2.914039 2.841424 4.242827 4.195102 0.000000 3.284542 1.469719 5.131179 3.343520 2.409048 2.859863 3.766658 4.324930 4.948195 2.425156 0.000000 5.741693 2.473981 5.944323 5.050688 3.772924 4.315234 4.236674 5.723416 5.666615 1.529325 2.900317 0.000000 4.713771 2.474226 6.509258 4.389063 3.773222 4.278006 4.925924 5.786868 6.262878 2.900637 1.529583 2.504390 0.000000 1.228591 2.363195 3.709877 1.374859 1.507875 2.500521 2.500562 3.127635 3.127806 3.695381 2.767535 4.832861 4.143123 0.000000 5.773570 2.922625 6.698560 5.396519 4.291475 4.632503 5.176459 6.152692 6.556440 2.521907 2.521635 1.524524 1.524296 5.087516 0.000000 4.871220 5.664530 1.462860 5.735000 4.314713 3.776194 3.776444 2.408037 2.408267 5.874146 6.507680 7.397208 7.926141 4.828724 8.146020 0.000000 5.704438 6.482584 2.459359 6.910377 5.225454 4.284442 4.934511 2.891392 3.758054 6.544213 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3.877090 4.491683 5.072815 2.450044 0.000000 6.097311 2.496639 6.307174 4.697559 3.902341 4.708194 4.349657 6.114267 5.865071 1.545966 2.916610 0.000000 5.234058 2.503600 6.718765 3.997501 3.855169 4.499227 5.030852 6.013164 6.378023 2.938822 1.541245 2.526185 0.000000 1.268920 2.467826 3.732888 1.378573 1.568345 2.586261 2.512655 3.222783 3.062296 3.842763 3.011287 4.897048 4.246104 0.000000 6.317412 2.959398 7.056004 5.031419 4.437759 5.019834 5.309494 6.545916 6.763197 2.555838 2.533746 1.543992 1.543992 5.226423 0.000000 4.617249 5.826823 1.481917 6.076105 4.414790 3.837782 3.805262 2.461276 2.463537 6.237939 6.706318 7.776520 8.165624 4.899247 8.533018 0.000000 5.763681 6.697870 2.512382 7.321278 5.394581 4.458279 4.944314 3.092830 3.815815 6.943175 7.433673 8.481958 8.901035 6.064588 9.158882 1.526880 0.000000 6.515085 7.900638 3.748527 8.323314 6.547529 5.523660 6.214815 4.064673 4.991060 8.251880 8.514000 9.789860 10.019161 7.028603 10.374568 2.556261 1.416427 0.000000 6.465667 6.647227 2.960178 7.761922 5.560413 4.544104 5.101514 3.518406 4.300955 6.604701 7.381060 8.091104 8.759869 6.540492 8.794691 2.558745 1.417962 2.439881 0.000000 7.751894 8.899237 4.917391 9.558413 7.638445 6.472576 7.364433 5.125275 6.249172 9.127994 9.427189 10.638287 10.907060 8.237119 11.170919 3.859795 2.460747 1.414266 2.823286 0.000000 7.706140 7.801758 4.341756 9.069039 6.805692 5.653498 6.447640 4.698389 5.709107 7.664910 8.411739 9.092938 9.756583 7.819939 9.714693 3.858488 2.458195 2.819428 1.412139 2.443943 0.000000 8.285794 8.860013 5.160982 9.897172 7.755404 6.533195 7.468759 5.394711 6.554649 8.872295 9.385531 10.328027 10.791488 8.591732 10.873778 4.373146 2.847146 2.450085 2.452078 1.413762 1.415507 0.000000 4.004895 2.717471 2.830635 4.567426 2.166093 1.108394 2.835580 2.171237 3.404870 2.914166 3.163662 4.334988 4.521193 3.516071 4.710372 4.161997 4.526305 5.686397 4.261209 6.470932 5.255687 6.290401 0.000000 2.904294 2.901976 3.440531 3.943985 2.203723 1.104939 3.490427 2.155114 3.884624 3.807178 2.746031 5.024608 4.258833 2.774611 4.997716 4.611552 5.115804 6.002933 5.253389 6.879280 6.229805 6.984113 1.790940 0.000000 3.651286 2.775229 3.434780 2.851743 2.201059 3.496158 1.105936 3.951929 2.191645 3.199163 4.196127 4.320793 5.116141 2.710104 5.393794 4.632534 5.882656 7.131474 6.089459 8.329312 7.452059 8.473402 3.837198 4.352701 0.000000 4.307046 2.769935 2.638703 4.085271 2.185423 2.778340 1.104738 3.246913 2.130042 2.621711 4.135806 4.050478 5.190567 3.479585 5.156090 3.974643 4.873602 6.241885 4.729058 7.257830 6.001126 7.159966 2.641290 3.824854 1.795774 0.000000 2.389770 4.370949 2.153604 4.347441 2.954006 2.175605 3.405309 1.112624 2.759958 5.301867 4.772951 6.727128 6.303556 2.985007 7.058239 2.749480 3.550297 4.244247 4.295453 5.404981 5.440839 5.922444 3.078477 2.415597 4.271289 3.999710 0.000000 3.991016 4.725640 2.110068 5.588512 3.542032 2.172216 3.889222 1.105620 3.392818 5.232573 5.084724 6.705175 6.591199 4.237813 7.041164 2.662545 2.698716 3.524714 2.966952 4.373315 3.931582 4.548556 2.426374 2.520665 4.959669 3.997379 1.797826 0.000000 4.311016 4.695470 2.111431 4.739804 3.520412 3.933905 2.167316 3.398490 1.106888 4.982661 5.982877 6.368360 7.194111 4.031662 7.435514 2.643773 3.972375 5.157137 4.406620 6.393639 5.801983 6.669283 4.244818 4.944387 2.495620 2.447327 3.750599 4.207382 0.000000 2.667600 4.261503 2.167271 3.593652 2.856203 3.317005 2.199611 2.746883 1.117377 5.066052 5.290927 6.432132 6.606651 2.727948 7.211812 2.800580 4.274999 5.235729 5.028695 6.585991 6.419244 7.095925 4.063856 4.069122 2.554437 3.076086 2.587945 3.760936 1.793911 0.000000 5.356794 2.166876 4.658865 4.805341 2.936076 3.101555 3.397628 4.411025 4.662948 1.119288 2.746172 2.183047 3.370205 4.373197 2.847951 6.088277 6.557115 7.844516 6.049300 8.583090 6.973598 8.202038 2.388406 3.574581 3.916691 2.853026 5.231795 4.798727 5.249709 5.415235 0.000000 5.196571 2.127374 4.496185 4.194338 2.766682 3.630133 2.531723 4.700907 3.980588 1.101283 3.406300 2.165458 3.927798 4.058602 3.496028 5.904993 6.685793 8.052947 6.343529 8.968592 7.465701 8.714731 3.260773 4.377803 2.620375 1.985993 5.423396 5.374451 4.323798 4.729358 1.791632 0.000000 3.239703 2.125528 5.360473 2.750118 2.622606 3.090746 4.121279 4.419608 5.111875 3.401848 1.105020 3.926076 2.183558 2.541857 3.496235 6.684576 7.489548 8.455978 7.631165 9.432155 8.694448 9.544637 3.594638 2.612412 4.413511 4.625000 4.438698 5.065975 6.103309 5.100337 3.739293 4.233290 0.000000 4.366327 2.165036 5.226050 4.136365 2.884382 2.778390 4.256536 4.285738 5.321336 2.724716 1.116849 3.313279 2.172324 3.644578 2.795903 6.604571 7.112888 8.150858 6.935386 8.932449 7.832417 8.792839 2.707458 2.370817 4.802744 4.339321 4.692779 4.648997 6.255656 5.650794 2.544042 3.736579 1.789036 0.000000 7.052494 3.444600 6.800569 5.722251 4.725295 5.394666 4.957440 6.733265 6.434176 2.173772 3.910017 1.107207 3.496219 5.862554 2.195236 8.233098 8.828884 10.172749 8.279983 10.934680 9.193587 10.495342 4.836317 5.791945 4.952345 4.437261 7.460294 7.234560 6.814300 7.125908 2.474123 2.492559 4.963484 4.114079 0.000000 6.135178 2.766615 6.657935 4.389654 4.135476 5.228467 4.436758 6.569590 5.976290 2.170141 3.345399 1.107980 2.816977 4.880092 2.179290 8.108692 8.971784 10.288102 8.696036 11.232529 9.789179 11.011235 5.031426 5.582450 4.130254 4.294430 7.076417 7.290810 6.407979 6.436355 3.089937 2.454976 4.178888 4.016955 1.786263 0.000000 5.222638 2.767910 7.062247 3.580028 4.082196 5.025343 5.132394 6.464291 6.498720 3.355706 2.173737 2.818457 1.108195 4.182650 2.183092 8.494765 9.382808 10.511275 9.347190 11.494383 10.434431 11.463705 5.196067 4.861334 4.989219 5.428190 6.646758 7.174728 7.262666 6.612448 4.057445 4.158604 2.497859 3.087976 3.843094 2.656853 0.000000 5.734419 3.453888 7.450231 4.716788 4.658861 5.079575 5.966201 6.575946 7.227180 3.936672 2.174089 3.496553 1.107025 4.910621 2.195753 8.859844 9.514979 10.552180 9.381588 11.383790 10.301611 11.272443 5.123554 4.616362 6.120617 6.152777 6.794160 7.053548 8.108356 7.396438 4.182783 4.972450 2.508340 2.479937 4.353999 3.840158 1.785973 0.000000 6.672988 3.398197 7.082170 5.722541 4.728290 4.969457 5.651464 6.483968 7.018573 2.850708 2.819570 2.181155 2.178295 5.679875 1.109804 8.528468 8.975715 10.157072 8.493295 10.833249 9.284423 10.437570 4.486579 4.877660 5.927931 5.373895 7.083913 6.811380 7.719133 7.549313 2.690512 3.846536 3.823138 2.622320 2.497916 3.093091 3.093954 2.495235 0.000000 7.243443 3.951639 8.124076 5.763915 5.458509 6.115007 6.271328 7.640386 7.758835 3.517023 3.501554 2.192772 2.195657 6.135464 1.106338 9.604306 10.250405 11.475969 9.866920 12.269678 10.773172 11.950303 5.814119 6.065917 6.235870 6.117603 8.126292 8.146686 8.387573 8.182607 3.860968 4.334276 4.349392 3.816157 2.560884 2.498437 2.507602 2.564859 1.780632 0.000000 5.226773 6.267526 2.095597 6.423219 4.908098 4.604453 3.966312 3.390440 2.554897 6.563824 7.317438 8.069749 8.707691 5.395041 8.986486 1.109555 2.156931 3.110984 2.994081 4.349854 4.265123 4.819549 4.863804 5.485703 4.615877 4.070218 3.686575 3.702958 2.249782 2.945403 6.507325 6.053652 7.353019 7.313152 8.460976 8.310218 8.955260 9.489694 9.054363 10.023068 0.000000 4.289154 6.204074 2.166515 6.027890 4.709098 4.171198 4.282287 2.701199 2.861026 6.838858 6.973035 8.357233 8.465979 4.842106 9.014236 1.119918 2.168338 2.642928 3.453255 4.051039 4.618658 4.862290 4.728042 4.767251 5.022768 4.691221 2.515993 2.964200 3.169875 2.747624 6.768811 6.584109 6.772130 6.930387 8.922649 8.628729 8.732436 9.098752 9.059814 10.082633 1.785991 0.000000 2.581693 3.656951 5.626150 1.018780 3.415356 4.634827 4.035890 5.264938 4.642414 4.998294 4.002346 5.577894 4.660205 2.082295 5.811441 6.667458 7.966460 8.872209 8.529908 10.147905 9.845686 10.592800 5.492685 4.680659 3.654651 5.025693 4.866647 6.288959 5.377956 4.071094 5.808377 5.179605 3.369366 4.947473 6.619720 5.175177 4.104401 5.255374 6.547864 6.451996 6.996641 6.471969 0.000000 3.208825 2.174110 5.234340 1.026000 2.517479 3.977907 3.137076 4.976204 4.272915 3.335221 2.838036 3.814218 3.360641 2.053352 4.234135 6.524708 7.717747 8.824690 7.991534 10.012762 9.281741 10.222384 4.544332 4.205063 2.707695 3.880051 4.966058 5.967826 4.964984 4.142778 4.265766 3.538407 2.698529 3.873117 4.836390 3.403166 2.849866 4.216092 5.027804 4.903054 6.818213 6.632382 1.797443 0.000000 6.333629 8.203200 4.060270 8.276684 6.767888 5.848655 6.464066 4.316464 5.122154 8.718370 8.797692 10.258537 10.326432 7.006929 10.818234 2.756058 2.177240 1.097608 3.435033 2.178730 3.917001 3.442818 6.199415 6.260468 7.304614 6.664977 4.215223 3.937675 5.308893 5.133765 8.416118 8.526410 8.610504 8.523186 10.730726 10.678427 10.740228 10.843897 10.677166 11.917344 3.271139 2.388786 8.711780 8.884370 0.000000 6.219290 5.887156 2.634777 7.219763 4.933750 4.062653 4.380809 3.333128 3.827139 5.686832 6.719724 7.145416 8.021592 6.086122 7.937115 2.737050 2.163661 3.424562 1.095859 3.918921 2.190272 3.452196 3.619893 4.899803 5.351433 3.842690 4.283231 2.991455 3.904913 4.726852 5.134871 5.365881 7.091115 6.313169 7.274363 7.751018 8.600305 8.709159 7.660414 8.986723 3.050814 3.784707 8.058243 7.329015 4.328423 0.000000 8.448968 9.849261 5.867083 10.374580 8.556717 7.373890 8.332322 5.991704 7.160872 10.147500 10.316384 11.658767 11.813295 9.043464 12.141824 4.733376 3.450545 2.178581 3.919432 1.096169 3.439384 2.179952 7.438155 7.694247 9.281736 8.288621 6.133277 5.232779 7.312256 7.391091 9.607959 10.014543 10.251129 9.813461 11.984079 12.248200 12.396774 12.244025 11.795796 13.244033 5.201999 4.733208 10.903495 10.889340 2.505455 5.015002 0.000000 8.378493 8.029808 4.997623 9.565625 7.203143 6.063242 6.852400 5.337178 6.311285 7.702857 8.619139 9.042448 9.867225 8.363164 9.664995 4.733889 3.449060 3.915887 2.176736 3.438239 1.096468 2.179930 5.479769 6.642325 7.847428 6.253603 6.193444 4.571064 6.377159 7.128734 6.916260 7.511022 9.021533 7.973580 9.019517 9.804560 10.603599 10.405546 9.154206 10.684660 5.077345 5.584264 10.403325 9.673370 5.013451 2.525429 4.346877 0.000000 9.306717 9.785969 6.227352 10.924567 8.741568 7.468603 8.494947 6.398721 7.630063 9.735381 10.248945 11.151186 11.623284 9.612225 11.652302 5.469104 3.943196 3.444517 3.445866 2.181815 2.183899 1.096049 7.157642 7.861159 9.509728 8.134772 6.931529 5.492705 7.736184 8.186668 8.996333 9.606815 10.435135 9.587238 11.263286 11.884848 12.346233 12.060032 11.143591 12.714117 5.890804 5.937675 11.631427 11.229949 4.349173 4.361536 2.514427 2.514277 0.000000 0.5671972 0.1291650 0.1165758 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= 266 266 266 266 266 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 14972 LenP2D= 46868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.01D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 263 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -939.841834483052 -939.898557156552 -0.056722673500 -940.163879883517 -0.265322726965 -939.020566223609 1.143313659908 -940.162489233817 -1.141923010208 -940.291865156461 -0.129375922644 -940.292193496722 -0.000328340262 -940.292513006773 -0.000319510050 -940.292535714694 -0.000022707921 -940.292900347660 -0.000364632966 -940.292901152003 -0.000000804343 -940.292901269968 -0.000000117965 -940.292902022449 -0.000000752481 -940.292902100010 -0.000000077561 -940.292902104746 -0.000000004736 -940.292902105077 -0.000000000331 -940.292902105094 -0.000000000017 -940.292902105117 -0.000000000023 -940.292902105 18 9.370396683864e+02 -5.972873911786e+03 2.203566121304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.79412727e-01 6.82611295e-02 8.66250952e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019360174 -0.022585841 -0.047556307 -0.013754698 0.009519273 0.010533146 -0.000726887 0.007246891 0.004415304 -0.006840352 -0.013484948 0.001791381 0.010301264 0.014844651 0.008379620 0.022537133 -0.012109650 -0.005118534 0.017181628 -0.002626196 0.008906928 -0.009608456 0.012026619 -0.003447636 -0.005490217 0.000229560 0.001012160 -0.027153768 0.014561279 0.011968335 -0.023681502 0.008392873 -0.006364877 -0.006709033 0.001555468 -0.001947345 -0.004711932 0.000008719 0.001384740 -0.014506959 -0.002161700 0.032094665 -0.003925674 0.002510562 0.000021232 0.009794342 0.002242176 0.007516910 -0.015684873 -0.019075461 0.012786431 0.006905889 -0.002812977 -0.014308976 0.005446374 0.009832262 0.008271386 0.002863020 -0.001257359 -0.012444356 0.005466794 0.009634591 0.007012474 0.008775330 0.008362609 -0.005957708 -0.004456424 0.004104336 0.006942753 -0.004228177 -0.003528239 -0.002881710 -0.005514647 -0.004059506 0.000047866 -0.003085241 0.008367632 -0.001919490 -0.001261905 -0.010666112 -0.006226269 0.010476064 0.000685738 0.001641731 0.004229590 -0.000135325 0.004988559 0.000407147 -0.014427329 -0.006139159 0.011225569 0.005490914 -0.006139734 0.007557807 -0.007417594 0.002796166 0.005746923 -0.008451719 0.001324947 0.009535005 0.005146385 -0.005607885 0.002997970 0.005432818 0.004639460 -0.003764355 -0.004626085 0.003133073 -0.004028535 -0.004513701 0.003349360 -0.000980594 -0.000314017 -0.007541764 0.004829989 0.005535287 -0.004114629 -0.006287472 0.004340356 -0.000279446 -0.002528415 0.000288706 0.007093672 -0.000407441 -0.012328095 -0.007827450 0.001473918 -0.003337069 -0.005830216 -0.000368883 0.007809166 0.000938586 -0.003956608 -0.005440663 -0.001201174 -0.003309727 -0.001212960 0.005941479 0.001620479 -0.000548746 -0.006667162 0.003462160 0.004829682 0.003521445 0.004778206 0.004122739 -0.002931983 0.047556307 0.009378116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.330655251383 -940.330679157943 -0.000023906560 -940.330679170719 -0.000000012776 -940.330679284994 -0.000000114275 -940.330679300540 -0.000000015546 -940.330679304421 -0.000000003882 -940.330679304665 -0.000000000244 -940.330679304688 -0.000000000023 -940.330679304654 0.000000000034 -940.330679305 9 9.354386098406e+02 -5.883828385813e+03 2.160010535800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.725472 -14.007548 -13.998430 -13.979730 -9.992742 -9.944986 -9.920450 -9.918413 -9.915106 -9.911651 -9.903765 -9.898392 -9.898231 -9.897377 -9.897074 -9.895995 -9.895866 -9.895494 -9.895288 -9.895143 -9.890748 -9.887401 -0.937012 -0.849273 -0.833200 -0.812934 -0.765957 -0.736000 -0.702194 -0.684506 -0.676236 -0.673510 -0.663370 -0.619886 -0.583957 -0.572078 -0.562435 -0.548576 -0.536730 -0.524894 -0.508855 -0.501107 -0.484325 -0.468246 -0.457829 -0.450271 -0.427063 -0.416227 -0.410465 -0.405733 -0.400949 -0.393294 -0.384879 -0.383171 -0.380926 -0.374017 -0.365355 -0.362195 -0.356529 -0.354255 -0.345359 -0.342266 -0.332616 -0.326373 -0.320979 -0.311334 -0.308342 -0.302797 -0.300033 -0.292084 -0.287973 -0.287130 -0.284511 -0.278043 -0.274898 -0.265341 -0.221692 -0.216564 -0.209798 -0.197499 -0.173158 -0.156054 -0.029529 -0.028183 -0.021219 0.067388 0.076629 0.082918 0.090076 0.095266 0.098895 0.102297 0.104667 0.108350 0.109835 0.116260 0.120226 0.121814 0.129873 0.133334 0.137660 0.140277 0.141037 0.147758 0.150174 0.155494 0.159464 0.161105 0.168515 0.170740 0.173036 0.178063 0.183059 0.187819 0.190662 0.191425 0.196586 0.200890 0.203045 0.205776 0.211104 0.214468 0.216111 0.221071 0.227149 0.229693 0.237575 0.240217 0.248105 0.259441 0.262173 0.275682 0.279534 0.282631 0.285291 0.291500 0.295046 0.302570 0.307576 0.314547 0.329612 0.332526 0.337160 0.339986 0.345077 0.349293 0.353642 0.356634 0.363384 0.369880 0.377301 0.379953 0.383390 0.390392 0.391704 0.397322 0.406971 0.410245 0.417534 0.420981 0.425399 0.431074 0.435244 0.438340 0.448647 0.453747 0.458794 0.460422 0.477883 0.485505 0.491382 0.496525 0.507017 0.513153 0.526124 0.533084 0.542174 0.545537 0.548847 0.553655 0.586251 0.599973 0.603190 0.618575 0.627484 0.629613 0.640457 0.648816 0.672433 0.673894 0.725188 0.740586 0.759394 0.769328 0.793589 0.807742 0.817415 0.830041 0.847709 0.863432 0.880031 0.887048 0.896307 0.900945 0.913309 0.919838 0.928617 0.933734 0.946058 0.962447 0.974532 0.984869 0.997906 1.002484 1.007236 1.018656 1.042590 1.049632 1.062118 1.076997 1.079697 1.084165 1.099258 1.105206 1.116046 1.136322 1.138576 1.152768 1.165435 1.174835 1.179965 1.187509 1.196106 1.217060 1.221452 1.228355 1.246670 1.269084 1.274721 1.288555 1.303246 1.342741 1.367915 1.390739 1.410083 1.442674 1.481302 1.501230 1.547905 1.596203 1.660810 1.775910 22.341647 22.450288 22.512150 22.540915 22.560953 22.568186 22.594708 22.611145 22.615335 22.636342 22.659577 22.673758 22.676944 22.680377 22.688862 22.697931 22.722287 22.787239 31.481434 31.559531 31.598365 41.593593 29.117122 22.045092 22.048867 22.048818 15.956934 15.959490 15.958008 15.957683 15.957110 15.957560 15.955236 15.957225 15.955976 15.955867 15.956366 15.957707 15.955656 15.954975 15.957914 15.957846 15.954500 15.956191 2.468733 1.726893 1.710778 2.075713 1.487181 1.413329 1.496234 1.417719 1.620972 1.446127 1.606459 1.567747 1.525003 1.379563 1.511869 1.514784 1.433119 1.558013 1.466420 1.289230 1.357226 1.317770 1.122789 1.024152 1.232792 1.148028 1.158175 1.088730 1.269593 1.181993 1.171495 1.252519 1.212868 1.180153 1.339752 1.214401 1.308807 1.589741 1.367808 1.226349 1.558075 1.480302 1.314938 1.214822 1.198882 1.236252 1.247797 1.282802 1.364293 1.198707 1.383067 1.360634 1.432977 1.444274 1.994783 1.128578 1.203279 2.171182 1.833001 1.707494 1.361465 1.401960 2.124827 1.368598 1.320670 1.237296 1.208774 1.319815 1.299105 1.143595 1.188672 1.323440 1.220619 1.226275 1.020049 1.412065 1.265195 1.193061 1.125389 1.309073 1.500510 1.267059 1.291967 1.426136 1.349365 1.250519 1.380371 1.390656 1.644278 1.276327 1.262156 1.325119 1.284943 1.245921 1.574978 1.309650 1.388968 1.352037 1.362200 1.390792 1.489205 1.463377 1.272200 1.333395 1.331395 1.470025 1.383277 1.488600 1.497424 1.536299 1.332050 1.337383 1.738789 1.452171 1.321718 1.326861 1.556413 1.845549 1.569913 1.910126 1.640573 1.761049 1.683858 1.527357 1.636750 1.913568 1.863790 1.694966 1.700336 1.732469 2.003020 1.719612 1.727999 2.046921 2.007338 1.748610 2.154942 2.182267 2.112432 2.187056 1.957966 1.999155 2.221149 2.263281 2.135761 1.947697 2.362239 2.202338 2.707016 2.126534 2.581130 2.232326 2.217864 2.169902 1.954222 2.022337 2.166910 1.989908 2.076301 2.208763 2.167845 2.191231 2.294697 2.131941 2.836983 2.081976 2.189523 1.973431 2.807494 2.326172 2.186304 2.037767 2.439865 2.486552 2.738126 2.358372 2.852840 2.573488 2.803870 2.748819 2.847215 2.809626 2.848294 2.885513 2.881252 2.841390 2.963384 3.001942 2.905358 2.815453 2.902130 2.828587 2.994471 2.980290 3.016286 2.875272 2.881560 2.958739 2.819183 2.797906 2.887696 2.669924 2.697036 2.747677 2.670402 2.808646 2.729610 2.597245 2.768214 2.747374 2.736297 2.708636 2.789391 2.757404 2.955434 2.758080 2.756975 2.827489 2.806003 2.727343 2.969304 2.945409 2.899017 3.289141 2.959275 2.917409 3.172006 4.001974 4.253926 5.167995 57.407143 57.411893 57.407842 57.407189 57.405794 57.406416 57.411550 57.396763 57.412971 57.405016 57.393314 57.369348 57.390147 57.395102 57.389491 57.387896 57.390848 57.381254 80.074022 80.071769 80.070512 105.842093 9.354386098406D+02 PT7731.800S Tue Jun 6 16:35:21 2017 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.220848 -0.130613 -0.029090 -0.609117 0.372119 -0.560299 -0.539685 -0.442411 -0.390946 -0.376433 -0.378128 -0.435258 -0.434070 0.112346 -0.405262 -0.527831 0.482184 -0.402355 -0.419102 -0.257128 -0.241354 -0.245906 0.226182 0.230437 0.197537 0.233962 0.240200 0.240376 0.212230 0.197132 0.188239 0.209007 0.245972 0.195882 0.196246 0.204862 0.204168 0.197737 0.195132 0.214468 0.215146 0.195893 0.320906 0.327551 0.256947 0.242998 0.230815 0.228123 0.231037 0.00000 -9.94499 -9.92045 -9.91841 -9.91511 -9.91165 -9.90376 -9.89839 -9.89823 -9.89738 -9.89707 -9.89599 -9.89587 -9.89549 -9.89529 -9.89514 -9.89075 -9.88740 -0.93701 -0.84927 -0.83320 -0.81293 -0.76596 -0.73600 -0.70219 -0.68451 -0.67624 -0.67351 -0.66337 -0.61989 -0.58396 -0.57208 -0.56244 -0.54858 -0.53673 -0.52489 -0.50886 -0.50111 -0.48432 -0.46825 -0.45783 -0.45027 -0.42706 -0.41623 -0.41046 -0.40573 -0.40095 -0.39329 -0.38488 -0.38317 -0.38093 -0.37402 -0.36536 -0.36220 -0.35653 -0.35426 -0.34536 -0.34227 -0.33262 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0.62961 0.64046 0.64882 0.67243 0.67389 0.72519 0.74059 0.75939 0.76933 0.79359 0.80774 0.81741 0.83004 0.84771 0.86343 0.88003 0.88705 0.89631 0.90095 0.91331 0.91984 0.92862 0.93373 0.94606 0.96245 0.97453 0.98487 0.99791 1.00248 1.00724 1.01866 1.04259 1.04963 1.06212 1.07700 1.07970 1.08416 1.09926 1.10521 1.11605 1.13632 1.13858 1.15277 1.16543 1.17484 1.17996 1.18751 1.19611 1.21706 1.22145 1.22836 1.24667 1.26908 1.27472 1.28855 1.30325 1.34274 1.36792 1.39074 1.41008 1.44267 1.48130 1.50123 1.54790 1.59620 1.66081 1.77591 22.34165 22.45029 22.51215 22.54092 22.56095 22.56819 22.59471 22.61115 22.61533 22.63634 22.65958 22.67376 22.67694 22.68038 22.68886 22.69793 22.72229 22.78724 31.48143 31.55953 31.59837 41.59359 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 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0.51627 0.25125 0.51240 0.22493 0.51651 0.26077 0.51665 0.26195 0.51628 0.25881 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258913 -0.198816 -0.089057 -0.608425 0.323636 -0.491781 -0.498467 -0.407285 -0.399555 -0.374360 -0.373183 -0.400864 -0.408977 0.126277 -0.400650 -0.481838 0.454622 -0.448459 -0.381901 -0.222288 -0.231336 -0.247620 0.206067 0.217050 0.211978 0.218844 0.254121 0.217389 0.202343 0.218213 0.178406 0.222747 0.239592 0.193902 0.195888 0.197853 0.194318 0.199319 0.193182 0.216157 0.217127 0.198972 0.318064 0.343532 0.232480 0.262664 0.222726 0.221397 0.224908 0.00000 -1.20363818e+00 6.24808508e-01 6.45676494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0593 1.5881 1.6411 3.8177 -118.6523 -131.0641 -134.7913 -0.4131 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-0.000003318 0.000005876 -0.000003473 0.000016325 0.000017147 0.000006176 0.000001981 -0.000004952 0.000002840 -0.000003131 -0.000005092 0.000005437 -0.000021250 -0.000001426 0.000001280 -0.000006376 0.000000335 -0.000000295 -0.000002360 -0.000000031 -0.000000412 -0.000007417 274.21209999999985 AuxInfo=1/0/N:22,15,20,21,12,13,18,19,6,7,10,11,8,9,16,17,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,22.1/rA:49O1NNNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s2;s10;s11;s1s4s5;s12s13;s3;s16;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s4;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000074480 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:22,15,20,21,12,13,18,19,6,7,10,11,8,9,16,17,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,22.1/rA:49O1NNNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s2;s10;s11;s1s4s5;s12s13;s3;s16;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s4;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22433.inp" -scrdir="/scratch/" chk=000074480-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 000074480 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000483 0.000101 0.078866 0.024700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.720551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.0485401717 274 636 274 82 82 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:22,15,20,21,12,13,18,19,6,7,10,11,8,9,16,17,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,22.1/rA:49O1NNNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s2;s10;s11;s1s4s5;s12s13;s3;s16;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s4;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620490 0.000000 3.740982 4.362580 0.000000 2.326504 2.670712 4.903836 0.000000 2.507763 1.518234 2.997832 2.461266 0.000000 2.918865 2.574907 2.512931 3.788792 1.560456 0.000000 3.319641 2.532849 2.469003 3.150132 1.560505 2.523967 0.000000 3.049567 3.957151 1.488776 4.563760 2.612701 1.544902 2.925850 0.000000 3.305377 3.908094 1.484210 3.960385 2.573070 2.923288 1.540534 2.450018 0.000000 4.978776 1.489700 4.768898 4.006834 2.570718 3.295725 2.963515 4.623404 4.422810 0.000000 3.923046 1.495769 5.288277 3.202992 2.503811 2.992772 3.877090 4.491683 5.072815 2.450044 0.000000 6.097311 2.496640 6.307174 4.697559 3.902341 4.708193 4.349657 6.114267 5.865071 1.545966 2.916609 0.000000 5.234058 2.503601 6.718765 3.997502 3.855169 4.499227 5.030852 6.013164 6.378023 2.938822 1.541245 2.526185 0.000000 1.268920 2.467827 3.732887 1.378573 1.568345 2.586261 2.512655 3.222783 3.062295 3.842764 3.011288 4.897049 4.246104 0.000000 6.317411 2.959399 7.056004 5.031419 4.437760 5.019834 5.309494 6.545916 6.763198 2.555838 2.533746 1.543992 1.543992 5.226424 0.000000 4.617248 5.826822 1.481917 6.076105 4.414790 3.837781 3.805262 2.461275 2.463537 6.237939 6.706317 7.776520 8.165624 4.899246 8.533018 0.000000 5.763680 6.697869 2.512381 7.321278 5.394580 4.458279 4.944314 3.092830 3.815815 6.943175 7.433672 8.481958 8.901034 6.064587 9.158882 1.526880 0.000000 6.515085 7.900637 3.748527 8.323314 6.547529 5.523659 6.214814 4.064672 4.991059 8.251880 8.514000 9.789859 10.019160 7.028602 10.374568 2.556260 1.416428 0.000000 6.465667 6.647227 2.960179 7.761923 5.560413 4.544104 5.101514 3.518407 4.300956 6.604702 7.381060 8.091104 8.759869 6.540492 8.794692 2.558746 1.417963 2.439881 0.000000 7.751894 8.899237 4.917391 9.558414 7.638445 6.472576 7.364434 5.125275 6.249172 9.127994 9.427189 10.638287 10.907060 8.237119 11.170919 3.859796 2.460748 1.414267 2.823286 0.000000 7.706140 7.801758 4.341757 9.069040 6.805693 5.653498 6.447640 4.698389 5.709108 7.664910 8.411740 9.092938 9.756584 7.819939 9.714694 3.858488 2.458196 2.819429 1.412139 2.443943 0.000000 8.285794 8.860012 5.160982 9.897172 7.755404 6.533195 7.468758 5.394711 6.554649 8.872295 9.385530 10.328027 10.791487 8.591732 10.873778 4.373146 2.847147 2.450086 2.452077 1.413762 1.415506 0.000000 4.004895 2.717471 2.830636 4.567427 2.166094 1.108395 2.835581 2.171237 3.404871 2.914166 3.163663 4.334988 4.521193 3.516072 4.710372 4.161997 4.526305 5.686397 4.261209 6.470932 5.255687 6.290401 0.000000 2.904294 2.901976 3.440531 3.943986 2.203723 1.104938 3.490427 2.155113 3.884624 3.807179 2.746031 5.024608 4.258833 2.774611 4.997716 4.611551 5.115804 6.002932 5.253389 6.879280 6.229805 6.984112 1.790939 0.000000 3.651286 2.775229 3.434780 2.851744 2.201059 3.496158 1.105935 3.951929 2.191645 3.199163 4.196127 4.320794 5.116142 2.710103 5.393795 4.632533 5.882655 7.131474 6.089460 8.329312 7.452060 8.473401 3.837198 4.352701 0.000000 4.307046 2.769934 2.638704 4.085271 2.185423 2.778340 1.104738 3.246913 2.130042 2.621711 4.135806 4.050478 5.190566 3.479584 5.156089 3.974643 4.873602 6.241885 4.729059 7.257831 6.001127 7.159966 2.641290 3.824853 1.795774 0.000000 2.389769 4.370949 2.153603 4.347441 2.954006 2.175605 3.405309 1.112624 2.759957 5.301867 4.772951 6.727128 6.303555 2.985007 7.058239 2.749479 3.550297 4.244247 4.295454 5.404981 5.440839 5.922444 3.078478 2.415597 4.271289 3.999710 0.000000 3.991016 4.725640 2.110068 5.588513 3.542033 2.172217 3.889223 1.105620 3.392819 5.232574 5.084724 6.705175 6.591200 4.237814 7.041165 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3.980588 1.101283 3.406300 2.165458 3.927797 4.058602 3.496028 5.904993 6.685792 8.052947 6.343530 8.968592 7.465702 8.714730 3.260773 4.377802 2.620375 1.985993 5.423396 5.374451 4.323797 4.729357 1.791633 0.000000 3.239703 2.125528 5.360473 2.750118 2.622606 3.090746 4.121279 4.419608 5.111875 3.401848 1.105020 3.926076 2.183558 2.541858 3.496235 6.684576 7.489548 8.455978 7.631165 9.432155 8.694448 9.544637 3.594638 2.612413 4.413511 4.624999 4.438698 5.065976 6.103309 5.100337 3.739293 4.233290 0.000000 4.366327 2.165036 5.226050 4.136365 2.884383 2.778390 4.256536 4.285738 5.321337 2.724717 1.116849 3.313279 2.172324 3.644579 2.795903 6.604571 7.112888 8.150858 6.935387 8.932449 7.832418 8.792839 2.707458 2.370817 4.802744 4.339321 4.692779 4.648998 6.255656 5.650794 2.544042 3.736579 1.789036 0.000000 7.052494 3.444601 6.800570 5.722252 4.725296 5.394667 4.957441 6.733266 6.434177 2.173772 3.910018 1.107207 3.496219 5.862555 2.195237 8.233098 8.828885 10.172749 8.279984 10.934681 9.193588 10.495342 4.836318 5.791945 4.952346 4.437261 7.460294 7.234561 6.814300 7.125909 2.474124 2.492559 4.963484 4.114080 0.000000 6.135178 2.766616 6.657935 4.389654 4.135477 5.228467 4.436758 6.569591 5.976290 2.170141 3.345399 1.107980 2.816977 4.880093 2.179290 8.108692 8.971784 10.288102 8.696037 11.232529 9.789179 11.011234 5.031426 5.582450 4.130254 4.294430 7.076417 7.290811 6.407979 6.436355 3.089938 2.454976 4.178888 4.016955 1.786263 0.000000 5.222638 2.767910 7.062247 3.580028 4.082195 5.025343 5.132394 6.464291 6.498720 3.355706 2.173736 2.818457 1.108195 4.182650 2.183092 8.494764 9.382808 10.511274 9.347190 11.494383 10.434432 11.463705 5.196067 4.861334 4.989219 5.428189 6.646758 7.174728 7.262666 6.612447 4.057445 4.158604 2.497858 3.087976 3.843094 2.656853 0.000000 5.734419 3.453888 7.450231 4.716788 4.658861 5.079574 5.966200 6.575946 7.227180 3.936672 2.174088 3.496553 1.107025 4.910622 2.195753 8.859843 9.514978 10.552179 9.381588 11.383790 10.301611 11.272442 5.123554 4.616362 6.120617 6.152776 6.794160 7.053548 8.108356 7.396438 4.182784 4.972450 2.508340 2.479936 4.353999 3.840159 1.785973 0.000000 6.672987 3.398198 7.082171 5.722541 4.728290 4.969457 5.651463 6.483968 7.018574 2.850709 2.819570 2.181155 2.178295 5.679875 1.109804 8.528467 8.975715 10.157072 8.493295 10.833249 9.284424 10.437570 4.486580 4.877660 5.927932 5.373895 7.083913 6.811380 7.719133 7.549313 2.690513 3.846536 3.823137 2.622320 2.497917 3.093091 3.093953 2.495235 0.000000 7.243442 3.951639 8.124076 5.763915 5.458509 6.115007 6.271327 7.640386 7.758835 3.517023 3.501554 2.192771 2.195657 6.135464 1.106338 9.604306 10.250405 11.475969 9.866920 12.269678 10.773172 11.950302 5.814119 6.065917 6.235871 6.117602 8.126292 8.146686 8.387573 8.182607 3.860968 4.334276 4.349392 3.816157 2.560884 2.498436 2.507601 2.564859 1.780632 0.000000 5.226773 6.267526 2.095597 6.423219 4.908098 4.604453 3.966313 3.390441 2.554898 6.563825 7.317438 8.069750 8.707691 5.395041 8.986487 1.109555 2.156930 3.110983 2.994081 4.349854 4.265123 4.819548 4.863804 5.485703 4.615876 4.070219 3.686575 3.702958 2.249783 2.945403 6.507325 6.053653 7.353019 7.313152 8.460976 8.310219 8.955259 9.489694 9.054364 10.023068 0.000000 4.289154 6.204074 2.166515 6.027890 4.709098 4.171198 4.282288 2.701199 2.861026 6.838858 6.973035 8.357233 8.465979 4.842105 9.014237 1.119918 2.168338 2.642927 3.453256 4.051039 4.618659 4.862290 4.728043 4.767251 5.022768 4.691222 2.515993 2.964200 3.169876 2.747623 6.768811 6.584110 6.772130 6.930387 8.922650 8.628729 8.732436 9.098751 9.059815 10.082633 1.785991 0.000000 2.581694 3.656951 5.626151 1.018780 3.415356 4.634828 4.035891 5.264939 4.642414 4.998294 4.002347 5.577894 4.660205 2.082295 5.811441 6.667458 7.966460 8.872209 8.529909 10.147906 9.845687 10.592801 5.492686 4.680660 3.654652 5.025694 4.866647 6.288960 5.377957 4.071095 5.808378 5.179605 3.369367 4.947473 6.619720 5.175177 4.104401 5.255373 6.547864 6.451996 6.996642 6.471969 0.000000 3.208825 2.174110 5.234340 1.025999 2.517478 3.977907 3.137076 4.976204 4.272915 3.335222 2.838036 3.814219 3.360642 2.053352 4.234135 6.524707 7.717746 8.824690 7.991535 10.012762 9.281742 10.222383 4.544333 4.205063 2.707695 3.880051 4.966058 5.967826 4.964984 4.142778 4.265767 3.538406 2.698529 3.873117 4.836391 3.403166 2.849866 4.216092 5.027804 4.903054 6.818213 6.632381 1.797443 0.000000 6.333629 8.203199 4.060270 8.276685 6.767888 5.848655 6.464066 4.316464 5.122154 8.718370 8.797691 10.258536 10.326432 7.006929 10.818234 2.756058 2.177240 1.097607 3.435033 2.178730 3.917001 3.442818 6.199415 6.260467 7.304614 6.664977 4.215223 3.937675 5.308893 5.133764 8.416117 8.526410 8.610504 8.523186 10.730726 10.678427 10.740227 10.843896 10.677166 11.917343 3.271139 2.388786 8.711781 8.884370 0.000000 6.219290 5.887156 2.634777 7.219764 4.933750 4.062653 4.380809 3.333128 3.827140 5.686833 6.719724 7.145416 8.021592 6.086122 7.937116 2.737050 2.163661 3.424561 1.095859 3.918921 2.190273 3.452195 3.619893 4.899802 5.351433 3.842690 4.283230 2.991455 3.904913 4.726851 5.134871 5.365882 7.091115 6.313169 7.274364 7.751018 8.600304 8.709159 7.660414 8.986724 3.050813 3.784707 8.058243 7.329015 4.328422 0.000000 8.448968 9.849261 5.867083 10.374580 8.556717 7.373890 8.332322 5.991704 7.160873 10.147501 10.316384 11.658767 11.813295 9.043464 12.141825 4.733376 3.450546 2.178582 3.919431 1.096169 3.439384 2.179952 7.438155 7.694246 9.281736 8.288621 6.133277 5.232779 7.312256 7.391091 9.607959 10.014543 10.251129 9.813461 11.984080 12.248200 12.396774 12.244024 11.795797 13.244033 5.201999 4.733208 10.903496 10.889340 2.505455 5.015002 0.000000 8.378493 8.029808 4.997624 9.565625 7.203144 6.063242 6.852401 5.337178 6.311286 7.702857 8.619139 9.042448 9.867225 8.363165 9.664996 4.733889 3.449060 3.915888 2.176736 3.438239 1.096468 2.179930 5.479769 6.642325 7.847429 6.253603 6.193445 4.571064 6.377159 7.128734 6.916260 7.511023 9.021533 7.973580 9.019518 9.804560 10.603599 10.405546 9.154206 10.684660 5.077345 5.584265 10.403325 9.673371 5.013451 2.525430 4.346877 0.000000 9.306717 9.785968 6.227352 10.924568 8.741568 7.468604 8.494948 6.398721 7.630063 9.735381 10.248945 11.151186 11.623284 9.612225 11.652303 5.469105 3.943196 3.444518 3.445865 2.181815 2.183899 1.096049 7.157642 7.861158 9.509728 8.134773 6.931530 5.492705 7.736183 8.186668 8.996333 9.606816 10.435135 9.587238 11.263286 11.884849 12.346233 12.060032 11.143592 12.714118 5.890803 5.937675 11.631428 11.229949 4.349173 4.361536 2.514427 2.514277 0.000000 C18H27N3O 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 0 274.21209999999985 AuxInfo=1/0/N:22,15,20,21,12,13,18,19,6,7,10,11,8,9,16,17,14,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,22.1/rA:49O1NNNCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s2;s2;s10;s11;s1s4s5;s12s13;s3;s16;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s4;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5671971 0.1291650 0.1165758 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= 17391 NPrTT= 87279 LenC2= 14972 LenP2D= 46868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.01D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 262 262 263 263 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -939.907196920825 -939.921987357848 -0.014790437023 -940.181277276643 -0.259289918795 -939.907744080559 0.273533196083 -940.295950036126 -0.388205955566 -940.328689101037 -0.032739064912 -940.330161352459 -0.001472251422 -940.330254195754 -0.000092843295 -940.330269703597 -0.000015507842 -940.330601445670 -0.000331742073 -940.330606811220 -0.000005365550 -940.330604889475 0.000001921745 -940.330607698877 -0.000002809402 -940.330607802495 -0.000000103618 -940.330607807319 -0.000000004824 -940.330607807947 -0.000000000628 -940.330607807978 -0.000000000032 -940.330607808006 -0.000000000027 -940.330607808 18 9.354390692618e+02 -5.883828938053e+03 2.160010720811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247624 IEndB= 247624 NGot= 402653184 MDV= 402497551 LenX= 402497551 LenY= 402422034 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652416 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= 750000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 2.95D+02 7.78D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 8.05D+01 2.27D+00. 147 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.46D-01 4.66D-02. 147 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 5.72D-05 5.57D-04. 74 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.13D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 8.21D-13 8.53D-08. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 5.38D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 667 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.023 1.037 206.714 20.882 -2.633 161.333 387.801 3.270 382.852 65.242 -15.726 290.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8103.600S Tue Jun 6 17:09:15 2017 -18.72548 -14.00754 -13.99841 -13.97972 -9.99275 -9.94499 -9.92043 -9.91841 -9.91511 -9.91164 -9.90376 -9.89839 -9.89823 -9.89737 -9.89707 -9.89598 -9.89587 -9.89549 -9.89529 -9.89514 -9.89075 -9.88740 -0.93702 -0.84927 -0.83320 -0.81293 -0.76596 -0.73600 -0.70220 -0.68450 -0.67624 -0.67351 -0.66337 -0.61989 -0.58396 -0.57207 -0.56243 -0.54857 -0.53673 -0.52489 -0.50885 -0.50110 -0.48432 -0.46825 -0.45781 -0.45027 -0.42706 -0.41622 -0.41046 -0.40573 -0.40095 -0.39329 -0.38488 -0.38317 -0.38093 -0.37402 -0.36536 -0.36220 -0.35653 -0.35426 -0.34536 -0.34226 -0.33262 -0.32637 -0.32098 -0.31133 -0.30834 -0.30280 -0.30003 -0.29208 -0.28797 -0.28713 -0.28451 -0.27804 -0.27490 -0.26534 -0.22169 -0.21656 -0.20980 -0.19750 -0.17316 -0.15605 -0.02952 -0.02818 -0.02123 0.06740 0.07665 0.08292 0.09009 0.09527 0.09890 0.10230 0.10467 0.10835 0.10984 0.11627 0.12025 0.12182 0.12989 0.13334 0.13767 0.14029 0.14104 0.14777 0.15018 0.15550 0.15947 0.16111 0.16852 0.17075 0.17303 0.17807 0.18306 0.18783 0.19067 0.19143 0.19659 0.20090 0.20305 0.20578 0.21112 0.21448 0.21611 0.22108 0.22716 0.22971 0.23758 0.24023 0.24810 0.25945 0.26218 0.27569 0.27954 0.28264 0.28530 0.29151 0.29506 0.30258 0.30759 0.31456 0.32962 0.33253 0.33717 0.34000 0.34509 0.34933 0.35365 0.35663 0.36339 0.36988 0.37731 0.37998 0.38341 0.39041 0.39172 0.39734 0.40699 0.41029 0.41754 0.42098 0.42539 0.43109 0.43526 0.43835 0.44866 0.45376 0.45879 0.46043 0.47788 0.48551 0.49138 0.49654 0.50702 0.51317 0.52614 0.53309 0.54219 0.54555 0.54888 0.55367 0.58626 0.60002 0.60318 0.61858 0.62750 0.62961 0.64044 0.64881 0.67247 0.67381 0.72519 0.74059 0.75940 0.76932 0.79359 0.80775 0.81745 0.83005 0.84775 0.86344 0.88003 0.88708 0.89632 0.90095 0.91332 0.91985 0.92861 0.93375 0.94605 0.96245 0.97453 0.98489 0.99790 1.00248 1.00724 1.01865 1.04258 1.04963 1.06212 1.07700 1.07969 1.08418 1.09926 1.10521 1.11605 1.13634 1.13858 1.15278 1.16544 1.17485 1.17996 1.18752 1.19612 1.21706 1.22144 1.22836 1.24666 1.26909 1.27472 1.28856 1.30325 1.34275 1.36792 1.39073 1.41008 1.44269 1.48130 1.50122 1.54790 1.59621 1.66082 1.77590 22.34165 22.45029 22.51215 22.54092 22.56096 22.56819 22.59471 22.61115 22.61534 22.63634 22.65958 22.67376 22.67695 22.68038 22.68886 22.69793 22.72229 22.78724 31.48144 31.55954 31.59838 41.59359 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258885 -0.198794 -0.089207 -0.608421 0.324063 -0.491957 -0.498660 -0.407230 -0.399149 -0.374211 -0.373116 -0.400826 -0.409226 0.126107 -0.400507 -0.481820 0.454693 -0.448535 -0.381853 -0.222247 -0.231319 -0.247650 0.206060 0.217060 0.211986 0.218872 0.254089 0.217381 0.202264 0.218164 0.178319 0.222722 0.239541 0.193848 0.195857 0.197794 0.194356 0.199354 0.193121 0.216157 0.217109 0.198983 0.318059 0.343547 0.232503 0.262617 0.222697 0.221386 0.224909 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 O N N N C C C C C C C C C C C C C C C C C C -0.258885 -0.198794 -0.089207 0.053185 0.324063 -0.068837 -0.067803 0.064239 0.021279 0.026830 0.060273 -0.007176 -0.015517 0.126107 0.008770 -0.065728 0.454693 -0.216033 -0.119236 0.000450 -0.009933 -0.022741 0.00000 1.24671631e+00 -6.22641685e-01 5.60369568e-01 2.62022946e+02 1.03692356e+00 2.06714343e+02 2.08821149e+01 -2.63320810e+00 1.61332830e+02 -12.3656 -4.9540 -0.0010 -0.0005 -0.0001 8.1806 20.6555 28.0222 39.3778 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2916 27.9736 38.7880 56.6218 80.0759 88.3982 99.8059 134.2266 178.5477 182.9993 209.8204 216.2307 229.8565 250.9836 270.8961 299.2155 307.8868 325.8773 340.0614 371.8594 374.3090 391.8698 405.6066 429.5276 444.5576 465.2378 478.1711 490.0671 514.8174 563.4616 570.9363 599.0329 616.6572 650.8786 662.9678 704.7125 717.9881 732.3263 738.1974 775.3473 803.9296 806.9982 813.8980 815.7851 852.8281 858.7189 863.2585 893.3858 912.5714 925.3442 940.2690 956.9016 966.5387 981.4001 989.6403 994.0014 1003.0378 1009.0162 1024.0734 1026.2132 1040.6660 1054.0511 1059.7648 1074.3932 1077.6960 1083.6105 1115.0055 1119.0244 1128.1145 1140.4821 1147.3668 1156.6580 1165.3791 1168.4527 1178.7233 1191.1893 1210.0972 1212.0466 1242.0470 1258.3566 1260.4077 1271.6538 1280.2478 1291.0721 1293.2900 1311.4707 1315.9496 1326.3296 1333.9647 1338.8200 1340.9849 1349.7885 1351.4320 1362.9632 1366.2206 1376.2009 1381.6559 1398.0990 1439.6295 1443.3903 1451.4722 1455.4167 1458.3208 1459.4717 1466.0049 1469.2813 1474.4714 1479.1114 1481.3751 1484.3365 1522.4995 1593.9309 1614.3289 1626.8548 2851.0688 2865.2329 2887.4418 2888.3975 2936.7046 2970.1741 2979.3294 2980.8066 2981.4149 2984.4979 2997.9857 3018.6493 3031.8653 3033.4265 3038.6367 3040.8184 3050.3805 3056.2734 3063.7860 3073.4309 3111.4972 3120.1143 3133.7727 3145.0534 3159.5004 3433.2629 3639.0636 4.1629 4.2524 3.8309 4.5351 3.6230 3.8499 4.6935 3.9147 3.3779 3.4683 2.7920 4.1078 2.6547 2.6651 2.2309 2.5985 2.1711 2.8214 2.6756 2.8597 2.4811 2.2171 2.8442 2.9086 2.8152 2.9810 2.9867 2.2959 2.7166 2.0421 1.5657 4.2201 6.2638 2.6845 3.1226 2.1794 3.7586 1.1664 1.6325 2.8033 1.9691 2.3949 1.5653 3.6853 1.5692 1.2498 2.1921 2.6078 1.4644 2.3060 1.9741 1.3199 2.4038 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