Gaussian 09 GINC-KIMIK2071 CBGUSER 000287287 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.28999999999974 0 1 AuxInfo=1/0/N:26,27,24,25,16,17,20,21,18,19,11,12,9,8,10,14,23,13,22,15,7,6,2,3,4,5,1/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55SOO1O1ONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s6;s6;s9;s7s8;s11;s2s10;s1;s13;s13;s15;s15;s16;s17;s5s20s21;;s18s23;s19s23;s23;s5;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s7;s14;s14;s16;s17;s18;s19;s20;s21;s2;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8353.inp" -scrdir="/scratch/" chk=000287287.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287287 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 23 24 25 26 26 26 27 27 27 3 4 7 15 14 47 22 27 8 9 10 12 38 12 28 29 11 30 31 14 32 33 13 36 37 34 35 16 17 39 40 18 19 20 41 21 42 24 43 25 44 22 45 22 46 24 25 26 48 49 50 51 52 53 54 55 1.4546 1.45 1.7223 1.7211 1.4445 0.9735 1.3799 1.4471 1.4975 1.4993 1.4949 1.4799 1.0273 1.5474 1.1096 1.1176 1.5415 1.1107 1.1128 1.5373 1.1115 1.1123 1.5021 1.1102 1.1087 1.1149 1.1132 1.4002 1.4084 1.103 1.1029 1.3992 1.4003 1.3992 1.0899 1.3895 1.0899 1.3951 1.0952 1.3938 1.0973 1.3988 1.0842 1.4106 1.0869 1.4058 1.4067 1.4915 1.0883 1.0886 1.102 1.0991 1.099 1.0978 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 14 22 8 8 9 1 1 12 6 6 6 12 12 28 6 6 6 11 11 30 6 6 6 14 14 32 9 9 9 13 13 36 7 7 7 8 8 34 11 11 16 2 2 2 10 10 39 1 1 18 13 13 20 13 13 21 15 15 24 15 15 25 16 16 22 17 17 22 5 5 20 24 24 25 18 18 23 19 19 23 23 23 23 50 50 51 5 5 5 53 53 54 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 7 15 7 15 15 47 27 9 10 10 12 38 38 12 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 13 36 37 36 37 37 8 34 35 34 35 35 16 17 17 10 39 40 39 40 40 18 19 19 20 41 41 21 42 42 24 43 43 25 44 44 22 45 45 22 46 46 20 21 21 25 26 26 23 48 48 23 49 49 50 51 52 51 52 52 53 54 55 54 55 55 119.59 108.6255 108.6591 103.9916 110.9819 103.728 110.1715 117.772 111.2761 111.7 111.8782 118.666 116.8205 112.6068 107.1067 110.4721 113.3166 109.7955 110.3627 105.7952 108.872 113.2063 109.1049 110.3483 109.225 105.993 107.375 114.2404 111.047 109.7736 108.8536 105.4694 110.479 109.397 110.3298 111.0893 110.7431 104.656 113.3065 108.5282 109.2386 109.6066 110.3036 105.5513 120.4516 120.1271 119.4199 103.6414 108.7475 109.6904 112.606 112.0184 109.9043 120.2677 119.8866 119.843 121.0004 119.8809 119.1187 120.7643 119.6657 119.57 120.21 120.1594 119.6296 120.2585 119.9086 119.8313 118.4251 119.8841 121.6908 118.6518 121.8558 119.4922 125.6921 112.5694 121.7384 119.5407 120.2511 120.2027 120.0896 119.8443 120.0657 120.0559 119.8771 120.0664 110.592 112.5879 112.6066 106.8752 106.9064 106.9244 101.8058 110.3624 110.3609 110.9653 110.9773 111.9346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 15 15 3 3 4 4 7 7 47 47 47 27 27 22 22 22 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 1 1 1 38 38 38 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 36 36 37 37 11 11 17 17 11 11 16 16 1 1 19 19 1 1 18 18 13 13 41 41 13 13 42 42 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 25 25 26 26 24 24 26 26 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 15 15 15 15 15 15 14 14 14 22 22 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 12 38 12 38 12 38 18 19 18 19 18 19 10 39 40 20 21 53 54 55 12 28 29 12 28 29 11 30 31 11 30 31 14 32 33 14 32 33 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 13 36 37 13 36 37 13 36 37 2 39 40 2 39 40 2 39 40 16 17 16 17 16 17 20 41 20 41 21 42 21 42 24 43 24 43 25 44 25 44 22 45 22 45 22 46 22 46 23 48 23 48 23 49 23 49 5 21 5 21 5 20 5 20 18 48 18 48 19 49 19 49 50 51 52 50 51 52 -34.4206 105.6935 -162.8092 -22.6952 81.0394 -138.8465 -170.8526 8.5432 -37.4044 141.9914 73.7112 -106.893 -172.0837 67.9109 -52.3086 0.1977 -179.8383 179.9165 62.0459 -62.1997 88.5726 -151.881 -33.3719 -145.5995 -26.053 92.4561 -154.9809 81.8998 -35.8589 79.29 -43.8293 -161.5881 89.783 -32.1984 -151.3216 -144.7209 93.2977 -25.8255 72.1778 -165.8351 -51.2248 -69.5128 52.4743 167.0846 179.3802 57.997 -57.8042 59.4 -61.9832 -177.7844 -56.8424 -178.2256 65.9732 172.1741 49.5785 -65.0361 -63.0115 174.3929 59.7784 53.1272 -69.4684 175.917 -178.4175 -61.0752 63.4093 -53.6924 63.6499 -171.8656 61.2853 178.6276 -56.8879 84.9633 -94.5975 -153.436 27.0032 -37.585 142.8542 -179.6316 0.3472 -0.0676 179.9112 179.6682 -0.4057 0.1028 -179.9711 179.9112 0.2802 0.5151 -179.1159 -179.9375 -0.4044 -0.5391 178.994 0.0278 -179.9754 -179.9512 0.0456 -0.0963 179.7736 179.9775 -0.1526 -0.1382 -179.8983 179.4948 -0.2653 0.1855 179.8982 -179.348 0.3647 179.9389 -0.022 -0.0578 179.9812 -179.9093 0.0563 0.2176 -179.8168 -0.2151 179.5444 -179.3571 0.4025 0.1915 -179.5207 179.3338 -0.3784 89.5852 -150.9317 -29.95 -89.551 29.9321 150.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 330 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 55 55 55 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= 24753 NPrTT= 123906 LenC2= 19542 LenP2D= 57380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.04D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 72 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00103 0.00118 0.00248 0.00291 0.00338 0.00417 0.00516 0.00602 0.00633 0.00973 0.01047 0.01096 0.01487 0.01590 0.01668 0.01835 0.01908 0.01966 0.02020 0.02044 0.02052 0.02066 0.02084 0.02094 0.02103 0.02113 0.02126 0.02147 0.02161 0.02184 0.02293 0.02411 0.02500 0.04257 0.04350 0.04438 0.04720 0.04989 0.05201 0.05366 0.05429 0.05544 0.05593 0.05761 0.06071 0.07162 0.07292 0.08436 0.09030 0.09225 0.09374 0.09450 0.09923 0.10192 0.10381 0.10595 0.11032 0.11645 0.11849 0.12732 0.12951 0.13025 0.13255 0.13523 0.13856 0.14351 0.14469 0.15658 0.15835 0.15876 0.15983 0.15987 0.15992 0.16009 0.16024 0.16061 0.16067 0.16088 0.16280 0.16450 0.16669 0.16752 0.17065 0.19792 0.20485 0.21495 0.21654 0.21964 0.22259 0.22422 0.22694 0.22974 0.23241 0.23303 0.23853 0.24401 0.24957 0.25249 0.25437 0.25781 0.25947 0.26744 0.28640 0.29063 0.29351 0.30895 0.31119 0.32136 0.32179 0.32311 0.32411 0.32483 0.32570 0.32626 0.32765 0.32904 0.33035 0.33120 0.33315 0.33371 0.33451 0.33526 0.33682 0.33802 0.33913 0.34010 0.34016 0.34107 0.34199 0.34400 0.34550 0.34866 0.34982 0.35027 0.35146 0.35206 0.35713 0.38016 0.40001 0.40484 0.41505 0.41554 0.41998 0.42524 0.43004 0.44731 0.44933 0.45268 0.45487 0.45696 0.45912 0.46562 0.47652 0.51530 0.53263 0.53614 0.57993 0.93429 RFO step: Lambda=-1.14648286D-08. 1 2 0.00100342 0.00000050 0.00000036 0.00000010 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 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 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 3.09009 3.08688 3.59456 3.55057 2.78474 1.86988 2.66115 2.76379 2.78090 2.80061 2.78655 2.81589 1.96749 2.93855 2.09293 2.11218 2.93844 2.10149 2.08981 2.90444 2.10556 2.08771 2.87722 2.09339 2.09231 2.09172 2.08676 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2.06831 2.68560 2.68279 2.86798 2.07157 2.07051 2.08985 2.08409 2.08977 2.07910 2.09406 2.09397 2.12759 1.84287 1.88475 1.91114 1.87885 1.78982 1.91264 2.04598 2.00095 2.03962 2.04282 1.93728 1.79495 1.96900 1.93379 1.90784 1.95255 1.91412 1.89240 1.86156 1.97985 1.93820 1.89243 1.90355 1.88581 1.85938 1.94658 1.96914 1.90081 1.89296 1.88718 1.86373 1.96121 1.87087 1.91022 1.93056 1.92585 1.86171 2.02528 1.85653 1.86667 1.93705 1.90459 1.86618 2.12265 2.10201 2.05848 1.85694 1.93424 1.95051 1.92182 1.90766 1.89258 2.05486 2.07158 2.15644 2.12615 2.08109 2.07594 2.11310 2.09262 2.07746 2.05365 2.10094 2.12825 2.05248 2.10833 2.12217 2.07981 2.08676 2.11661 2.09509 2.11775 2.07034 2.17561 2.01385 2.09372 2.07167 2.10065 2.11082 2.11563 2.08154 2.08600 2.11642 2.08030 2.08647 1.93917 1.94936 1.94012 1.88129 1.86844 1.88210 1.83654 1.94509 1.94485 1.91361 1.91358 1.90890 0.46822 2.57829 -1.85147 0.25860 2.44026 -1.73285 -2.60944 0.50646 -0.28213 2.83377 1.73283 -1.43446 -3.09552 1.09859 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.005155 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.035763e-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 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 23 24 25 26 26 26 27 27 27 3 4 7 15 14 47 22 27 8 9 10 12 38 12 28 29 11 30 31 14 32 33 13 36 37 34 35 16 17 39 40 18 19 20 41 21 42 24 43 25 44 22 45 22 46 24 25 26 48 49 50 51 52 53 54 55 1.6352 1.6335 1.9022 1.8789 1.4736 0.9895 1.4082 1.4625 1.4716 1.482 1.4746 1.4901 1.0411 1.555 1.1075 1.1177 1.555 1.1121 1.1059 1.537 1.1142 1.1048 1.5226 1.1078 1.1072 1.1069 1.1043 1.4137 1.4252 1.1122 1.1096 1.4041 1.4025 1.416 1.0974 1.4057 1.0981 1.411 1.0949 1.413 1.0943 1.4152 1.0944 1.4181 1.0945 1.4212 1.4197 1.5177 1.0962 1.0957 1.1059 1.1028 1.1059 1.1002 1.1081 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 14 22 8 8 9 1 1 12 6 6 6 12 12 28 6 6 6 11 11 30 6 6 6 14 14 32 9 9 9 13 13 36 7 7 7 8 8 34 11 11 16 2 2 2 10 10 39 1 1 18 13 13 20 13 13 21 15 15 24 15 15 25 16 16 22 17 17 22 5 5 20 24 24 25 18 18 23 19 19 23 23 23 23 50 50 51 5 5 5 53 53 54 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 7 15 7 15 15 47 27 9 10 10 12 38 38 12 28 29 28 29 29 11 30 31 30 31 31 14 32 33 32 33 33 13 36 37 36 37 37 8 34 35 34 35 35 16 17 17 10 39 40 39 40 40 18 19 19 20 41 41 21 42 42 24 43 43 25 44 44 22 45 45 22 46 46 20 21 21 25 26 26 23 48 48 23 49 49 50 51 52 51 52 52 53 54 55 54 55 55 121.9074 105.5866 107.9862 109.4962 107.6477 102.555 109.5826 117.2264 114.6386 116.8523 117.0369 110.9972 102.8449 112.8138 110.7968 109.3152 111.8738 109.671 108.4271 106.6558 113.4378 111.0494 108.4292 109.0674 108.0495 106.531 111.5301 112.826 108.9048 108.4593 108.1268 106.7855 112.3694 107.196 109.4506 110.6133 110.3393 106.6655 116.039 106.3696 106.953 110.9858 109.126 106.9249 121.6152 120.4407 117.9416 106.3925 110.8201 111.7536 110.1163 109.3037 108.4384 117.7337 118.697 123.5517 121.8192 119.2375 118.9432 121.072 119.8995 119.0277 117.6679 120.3755 121.9371 117.5996 120.7994 121.5897 119.1654 119.5633 121.2712 120.0408 121.3359 118.6231 124.6528 115.3871 119.9601 118.697 120.3591 120.9413 121.2168 119.2617 119.521 121.263 119.1903 119.5465 111.1035 111.6901 111.1631 107.788 107.0527 107.8394 105.224 111.4446 111.4302 109.6437 109.6412 109.3733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 15 15 3 3 4 4 7 7 47 47 47 27 27 22 22 22 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 1 1 1 38 38 38 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 36 36 37 37 11 11 17 17 11 11 16 16 1 1 19 19 1 1 18 18 13 13 41 41 13 13 42 42 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 25 25 26 26 24 24 26 26 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 15 15 15 15 15 15 14 14 14 22 22 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 12 38 12 38 12 38 18 19 18 19 18 19 10 39 40 20 21 53 54 55 12 28 29 12 28 29 11 30 31 11 30 31 14 32 33 14 32 33 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 13 36 37 13 36 37 13 36 37 2 39 40 2 39 40 2 39 40 16 17 16 17 16 17 20 41 20 41 21 42 21 42 24 43 24 43 25 44 25 44 22 45 22 45 22 46 22 46 23 48 23 48 23 49 23 49 5 21 5 21 5 20 5 20 18 48 18 48 19 49 19 49 50 51 52 50 51 26.8154 147.7121 -106.0958 14.8009 139.8044 -99.299 -149.5214 29.0061 -16.1732 162.3544 99.2726 -82.1999 -177.3425 62.9608 -58.1078 -0.4686 179.5843 -179.8378 61.398 -61.0842 80.2327 -158.7916 -40.8877 -137.3248 -16.3492 101.5548 -123.8003 112.9453 -3.7728 93.8295 -29.425 -146.143 82.6137 -39.7541 -158.1352 -135.8516 101.7806 -16.6006 76.3879 -159.6289 -45.6285 -38.4329 85.5503 -160.4493 -161.4996 76.9423 -40.641 77.7354 -43.8227 -161.406 -38.3648 -159.9229 82.4938 173.6789 51.9511 -63.3683 -61.9854 176.2869 60.9675 53.4358 -68.292 176.3887 -177.3609 -57.2078 61.8172 -52.5169 67.6363 -173.3388 62.9272 -176.9197 -57.8948 116.3508 -63.0728 -123.8893 56.687 -6.101 174.4753 -179.7312 0.3957 -0.2937 179.8333 179.7925 0.1291 0.348 -179.3153 179.0176 0.5945 0.5675 -177.8556 -178.9508 -0.1547 -0.5147 178.2814 0.0567 -179.8505 179.9301 0.0229 -0.1665 -179.9971 179.4997 -0.3309 -0.0554 -179.7903 178.3415 -1.3934 -0.0515 179.8242 -178.8374 1.0383 -179.81 0.1347 0.0955 -179.9597 179.8694 -0.0803 -0.2955 179.7548 -0.4705 179.2638 -179.8802 -0.1459 0.5257 -179.3495 179.9319 0.0567 60.0343 -179.5736 -59.0749 -119.3621 1.0301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.28999999999974 AuxInfo=1/0/N:26,27,24,25,16,17,20,21,18,19,11,12,9,8,10,14,23,13,22,15,7,6,2,3,4,5,1/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55SOO1O1ONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s6;s6;s9;s7s8;s11;s2s10;s1;s13;s13;s15;s15;s16;s17;s5s20s21;;s18s23;s19s23;s23;s5;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s7;s14;s14;s16;s17;s18;s19;s20;s21;s2;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1507302 0.1012869 0.0657305 -14.00889 -13.98672 -9.95570 -9.94593 -9.94217 -9.93730 -9.93587 -9.93312 -9.93241 -9.93131 -9.92276 -9.92202 -9.91497 -9.91262 -9.91049 -9.90420 -9.89946 -9.89908 -9.89848 -9.89726 -9.89461 -9.88835 -7.92808 -5.94784 -5.94517 -5.94359 -1.08625 -0.97629 -0.96071 -0.93139 -0.84608 -0.82817 -0.81585 -0.78041 -0.75003 -0.71247 -0.70403 -0.68725 -0.68244 -0.67244 -0.66738 -0.64236 -0.61571 -0.59908 -0.57747 -0.56731 -0.55884 -0.55186 -0.54017 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0.12406 -0.05648 0.03366 -0.15708 0.13602 0.39661 -0.11815 1.65617 0.57432 -0.21511 0.08777 0.02494 -0.16505 -0.29435 0.11118 -0.54339 -0.08151 0.08495 0.16263 -0.02581 -0.39896 -0.12471 0.04130 0.00369 0.13185 0.00188 0.09604 0.01059 -0.03434 0.01078 0.00163 0.04304 -0.02006 0.06798 -0.16697 -0.02508 0.00651 -0.03759 0.14801 0.01652 0.09541 -0.06754 0.03927 -0.01531 -0.03466 0.06544 0.12383 -0.02773 -0.05298 -0.04021 0.08538 -0.12905 -0.03682 -0.14974 -0.10643 0.04477 0.00218 -0.12784 0.04449 0.01514 0.00492 -0.14758 -0.08730 0.19869 -0.15137 -0.07150 0.03413 -0.05821 -0.05236 -0.08028 -0.01601 0.04252 -0.07208 0.00040 -0.06895 0.06178 0.04877 -0.13739 -0.05958 0.03148 -0.01827 -0.25954 -0.24930 -0.08650 0.18907 -0.13359 0.03405 -0.09661 0.02643 0.04196 0.01281 0.00084 -0.03858 0.01833 -0.04097 0.15691 -0.02465 0.15206 0.04278 -0.18510 0.29426 0.15485 0.21637 0.23537 -0.24531 0.56650 0.19807 0.02178 0.17899 0.35371 0.17337 -0.93927 -0.98959 -0.45492 0.06658 0.04331 -0.10213 -0.07881 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 -1.5667 -2.1370 -4.4156 5.1496 -161.2511 -145.8423 -179.2650 -1.9132 -27.8212 -10.9810 0.8684 16.2772 -17.1455 -1.9132 -27.8212 -10.9810 -244.6643 -63.9138 -0.3062 14.7767 -156.5349 -39.3696 -57.0760 -46.0856 -70.8881 40.1436 -11353.8664 -6847.8323 -1283.9468 79.8355 -1142.7453 32.4218 -995.3357 -448.6786 -509.2490 -2977.3282 -2391.8820 -1467.4437 -273.4393 -150.8609 -137.1115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.28999999999974 AuxInfo=1/0/N:26,27,24,25,16,17,20,21,18,19,11,12,9,8,10,14,23,13,22,15,7,6,2,3,4,5,1/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55SOO1O1ONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s6;s6;s9;s7s8;s11;s2s10;s1;s13;s13;s15;s15;s16;s17;s5s20s21;;s18s23;s19s23;s23;s5;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s7;s14;s14;s16;s17;s18;s19;s20;s21;s2;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1554921 0.0871114 0.0594176 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= 316 316 316 316 316 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 24753 NPrTT= 123906 LenC2= 18788 LenP2D= 54945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.82D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 304 304 304 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1584.72489173829 -1584.98215777171 -0.257266033424 -1585.24061722869 -0.258459456982 -1583.58401001788 1.656607210816 -1585.30689449084 -1.722884472967 -1585.44462294545 -0.137728454602 -1585.47261638190 -0.027993436456 -1585.47630576074 -0.003689378834 -1585.47673538275 -0.000429622015 -1585.47675005219 -0.000014669438 -1585.47699688704 -0.000246834852 -1585.47700409366 -0.000007206620 -1585.47700168029 0.000002413368 -1585.47700656412 -0.000004883828 -1585.47700670645 -0.000000142327 -1585.47700671572 -0.000000009273 -1585.47700671609 -0.000000000364 -1585.47700671619 -0.000000000107 -1585.47700671623 -0.000000000040 -1585.47700672 19 1.580665334187e+03 -8.943752167176e+03 3.163185248013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.16378756e-01 -8.40755336e-01 -1.73721280e+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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013439905 0.007666924 -0.109933781 -0.011828132 0.011299136 0.013966811 -0.138589905 -0.020307384 0.109665042 0.164075423 0.045388153 0.067047743 -0.001317061 -0.011162473 -0.003109216 -0.002279240 -0.002945341 0.023201894 -0.015196265 0.027979549 -0.037006289 -0.004215304 -0.001314601 -0.004034223 0.008089000 0.005247201 -0.010965383 0.002599390 -0.002406136 -0.014333799 -0.000304939 0.003731826 -0.004818416 0.001952529 -0.002076101 -0.001979497 -0.000483983 0.009921254 -0.004470350 -0.006241428 -0.000390410 0.007553051 0.001236467 -0.051917435 -0.033368516 -0.000985588 0.003227345 0.002959125 0.005128369 0.001049846 -0.002861523 0.013378410 0.011754987 -0.000105189 -0.015085513 0.005734631 0.011099853 -0.004074370 -0.001165567 0.003784744 0.000374783 0.001054143 0.000966367 0.007453962 -0.006761056 -0.008247099 -0.002142693 -0.004905857 -0.004019950 0.000881436 0.000882407 0.000752509 0.001212947 -0.002086003 -0.001219452 0.000914291 -0.011832138 -0.007304381 0.004142217 -0.010682091 -0.007216202 -0.001283871 -0.000055806 -0.003711037 -0.001560459 0.001631804 -0.005228125 -0.001084080 0.001534080 0.002776784 -0.001924850 0.003880085 -0.001260316 0.003206225 -0.000475485 -0.000157136 0.005340398 0.000175537 -0.003203204 0.000620734 -0.002742717 0.005540090 0.001275447 0.002864810 0.002426792 0.002522081 -0.001957746 0.004418725 0.000378217 -0.000746340 0.002973158 0.007365834 -0.006246081 0.006708987 0.006577454 -0.006399161 -0.001153645 0.001648313 -0.008029483 -0.002669303 -0.001310899 0.004274263 0.001645521 0.003419053 0.001560350 -0.003018063 -0.000533599 0.001373781 0.000946269 0.001458905 0.001309484 0.000275863 -0.005504548 -0.001459659 0.003876156 -0.000050901 -0.004485876 -0.001783574 0.000273250 0.012336219 -0.007591369 0.003456618 -0.000829816 -0.002926392 -0.003245998 -0.002962097 -0.000216516 0.001754813 -0.003142540 0.001621740 -0.003529645 -0.000714607 0.000541777 0.002805003 0.001337193 -0.002087705 -0.006600419 -0.001617388 0.004827883 -0.008619833 0.003724308 0.001202302 -0.002108138 0.000878082 0.009220466 0.164075423 0.023107332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1585.55736435840 -1585.55737122059 -0.000006862199 -1585.55737105439 0.000000166200 -1585.55737124023 -0.000000185835 -1585.55737127412 -0.000000033894 -1585.55737127878 -0.000000004653 -1585.55737127915 -0.000000000375 -1585.55737127930 -0.000000000144 -1585.55737127929 0.000000000009 -1585.55737128 9 1.578616208150e+03 -8.823127833315e+03 3.104744611158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.407635 57.399620 57.402818 57.401320 57.391226 57.383804 57.386023 57.396738 57.395500 57.383550 57.397684 57.383346 57.383138 80.072705 80.071577 105.855984 105.852446 105.852649 105.841587 495.390143 1.578616208150D+03 PT59626.700S 2018-04-15T17:29:40.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 0.74090 1.22758 0.97490 1.00620 1.15383 0.38578 1.80077 1.79960 1.79894 0.20694 0.20833 0.20860 0.76414 0.74831 0.73302 0.20469 0.46379 0.45619 1.13231 0.85955 0.94213 0.90441 1.27323 1.00382 1.18083 0.48821 0.22545 0.43662 1.13251 0.85908 0.95375 1.02146 1.05614 1.24570 1.11571 0.33542 0.46277 0.38156 1.13253 0.85906 0.95620 1.02141 1.00695 1.21706 1.18918 0.30819 0.45026 0.42591 1.13228 0.85939 0.94336 0.89160 1.12502 1.09821 1.22736 0.28551 0.30242 0.39768 1.15948 0.83078 0.83275 0.79534 0.89533 0.89347 1.19590 0.05050 0.05189 0.41310 1.15931 0.83103 0.81920 0.78992 1.00524 0.96670 1.09975 0.25483 0.25930 0.41065 1.17436 0.81415 0.73314 0.65127 0.79244 0.93579 0.89707 0.03326 0.17379 0.16446 1.17439 0.81413 0.73631 0.63702 0.87827 0.83096 0.90434 0.12408 0.12234 0.16968 1.17435 0.81415 0.73608 0.63167 0.90755 0.81455 0.90558 0.17439 0.03218 0.15995 1.17424 0.81410 0.72212 0.68780 0.90058 0.88803 0.89655 0.16016 0.14224 0.19198 1.17438 0.81416 0.73373 0.62429 0.76865 0.94345 0.89960 0.06660 0.23492 0.14375 1.17434 0.81397 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0.82840 0.14569 0.16354 0.15498 1.17415 0.81431 0.72430 0.72624 0.93976 0.89675 0.91695 0.24949 0.16523 0.20847 1.17432 0.81428 0.75139 0.67910 0.79971 0.96597 0.88727 0.10384 0.22013 0.14505 0.51568 0.28328 0.50549 0.21430 0.51538 0.26238 0.51498 0.26060 0.51248 0.25867 0.51291 0.26711 0.50706 0.24544 0.51223 0.25642 0.51006 0.26723 0.51412 0.27781 0.48648 0.18049 0.52081 0.28573 0.51819 0.27260 0.51956 0.24353 0.51983 0.24008 0.51052 0.21809 0.50756 0.20764 0.51992 0.23615 0.51535 0.23206 0.49859 0.15857 0.51765 0.23335 0.51727 0.23086 0.50720 0.24714 0.51127 0.25603 0.51139 0.25714 0.51453 0.24272 0.51719 0.26076 0.51721 0.26086 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.117476 -0.446551 -0.564118 -0.566752 -0.262826 -0.118552 -0.595916 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 0.74106 1.22733 0.97831 1.00467 1.14432 0.60277 1.79670 1.79728 1.79619 0.20866 0.21009 0.20877 0.69998 0.69227 0.69360 0.37948 0.52530 0.38781 1.13236 0.85950 0.94463 0.91786 1.31683 0.97518 1.14089 0.51770 0.23170 0.41936 1.13283 0.85895 0.97264 1.03158 0.87870 1.18543 1.20361 0.31544 0.48133 0.49864 1.13287 0.85890 0.97975 1.01258 1.16927 1.21829 0.87111 0.47690 0.50486 0.30898 1.13233 0.85936 0.94527 0.90194 1.01234 1.11311 1.30263 0.19123 0.33790 0.47302 1.15921 0.83116 0.81167 0.72562 0.89732 0.90353 1.25461 0.02505 0.03241 0.46080 1.15984 0.83043 0.86815 0.85786 0.97201 0.87147 1.05481 0.22122 0.22648 0.39578 1.17436 0.81421 0.73481 0.63605 0.79863 0.93243 0.89560 0.07667 0.18357 0.15636 1.17436 0.81419 0.73306 0.64985 0.88707 0.84804 0.88902 0.13176 0.14008 0.15618 1.17433 0.81423 0.73678 0.61955 0.93347 0.80498 0.89614 0.21350 0.03338 0.14387 1.17429 0.81409 0.72432 0.67584 0.90632 0.87998 0.88353 0.17958 0.14955 0.15861 1.17438 0.81413 0.73773 0.63244 0.80657 0.90746 0.90719 0.11765 0.17838 0.14462 1.17438 0.81402 0.75225 0.39930 0.90902 0.89455 0.78167 -0.26707 -0.17321 0.18396 1.17447 0.81420 0.75044 0.59824 0.92185 0.73374 0.90990 0.20698 0.04513 0.16295 1.17445 0.81391 0.75247 0.56755 0.86384 0.82016 0.88919 -0.00887 0.10005 0.03256 1.17440 0.81400 0.74936 0.57560 0.91997 0.91685 0.77107 0.09546 0.19772 0.25487 1.17439 0.81397 0.75126 0.57508 0.95109 0.90370 0.75798 0.21070 0.01241 0.23333 1.17439 0.81405 0.75534 0.54304 0.87654 0.83589 0.90194 -0.00637 0.16771 0.20107 1.17439 0.81405 0.75702 0.53400 0.93595 0.82077 0.85501 0.18527 0.10468 0.04446 1.17431 0.81414 0.74549 0.52056 0.93164 0.89668 0.80925 0.15691 0.02277 0.27888 1.17435 0.81409 0.74843 0.55405 0.89973 0.93880 0.78868 0.05953 0.15030 0.24627 1.17448 0.81404 0.77556 0.32445 0.91926 0.79821 0.80859 -0.12246 -0.00152 0.19399 1.17446 0.81405 0.76318 0.38579 0.88688 0.81422 0.85786 -0.11229 0.04803 -0.08618 1.17439 0.81406 0.75271 0.55346 0.91147 0.82938 0.86989 0.20406 0.13510 0.08633 1.17441 0.81406 0.75454 0.54962 0.88734 0.83585 0.88386 0.07157 0.20184 0.22099 1.17419 0.81433 0.72329 0.73457 0.91053 0.90247 0.92207 0.20208 0.18902 0.22646 1.17435 0.81432 0.74791 0.68453 0.69854 0.97505 0.96137 0.06009 0.23228 0.19039 0.51682 0.27378 0.51102 0.25298 0.51464 0.26136 0.51445 0.22351 0.51236 0.26947 0.51489 0.25495 0.50837 0.23717 0.50710 0.21571 0.51127 0.27980 0.51502 0.28178 0.49296 0.20752 0.51711 0.29684 0.51428 0.28156 0.51706 0.25631 0.51212 0.20149 0.50670 0.20623 0.50791 0.21566 0.51638 0.24906 0.51205 0.24037 0.49038 0.16464 0.51408 0.24245 0.51454 0.24078 0.50646 0.25449 0.51068 0.25995 0.50668 0.25653 0.51347 0.24494 0.51195 0.27079 0.51181 0.26956 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.905395 -0.456022 -0.559148 -0.533517 -0.269134 -0.101375 -0.458041 -0.402682 -0.423614 -0.370230 -0.546100 -0.420565 0.531121 -0.317903 -0.005298 -0.469289 -0.383912 -0.263591 -0.225614 -0.350632 -0.374220 0.315399 0.453999 -0.330859 -0.394067 -0.799007 -0.538828 0.209401 0.235996 0.223998 0.262036 0.218171 0.230153 0.254456 0.277198 0.208930 0.203196 0.299525 0.186042 0.204159 0.226630 0.286392 0.287066 0.276423 0.234565 0.247584 0.344973 0.243472 0.244680 0.239058 0.229365 0.236786 0.241594 0.217266 0.218623 0.00000 1.30109945e+00 -4.72230142e-02 -1.70897194e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3071 -0.1200 -4.3438 5.4607 -122.5217 -154.9557 -174.1262 -7.5624 -8.7328 -4.1093 28.0128 -4.4212 -23.5916 -7.5624 -8.7328 -4.1093 -34.4491 -22.2440 29.6592 79.2136 -169.5211 10.8867 0.8851 -20.1332 -92.7522 56.4316 -11178.2713 -7675.6296 -1092.6087 818.0631 445.1240 882.9129 -878.4400 633.3502 -243.0897 -3189.0091 -2585.6921 -1409.3547 -36.5344 213.4721 180.5247 0 -1585.5573713 5.607E-9 9.159E-6 20.8268615,-3.287049,-17.5398125,-5.6224513,-6.4926381,-3.0551864 C01 [X(C20H28N2O4S1)] 1.3010995 -0.047223 -1.7089719 @ 0.000056073 0.000026250 0.000041215 0.000002555 -0.000013553 -0.000015747 -0.000040462 -0.000015947 -0.000004128 -0.000015647 -0.000008663 -0.000029881 -0.000008666 -0.000009639 0.000001071 -0.000013796 0.000000584 -0.000027430 -0.000007832 0.000005944 -0.000003686 0.000012549 -0.000001546 0.000007267 0.000006737 0.000002852 0.000010221 0.000001224 -0.000001497 0.000008264 -0.000008023 -0.000004597 -0.000007304 0.000012056 -0.000000971 0.000002605 -0.000006314 0.000006775 -0.000003278 -0.000007066 0.000018775 0.000000092 0.000001699 -0.000003909 -0.000002770 0.000013956 0.000007246 -0.000001241 -0.000001466 -0.000011253 0.000000196 0.000001486 0.000002542 -0.000004410 -0.000001120 -0.000001184 0.000007149 -0.000001876 -0.000015417 0.000001648 0.000009477 0.000003374 -0.000000722 -0.000004053 0.000019532 -0.000001968 -0.000002629 -0.000002392 0.000002160 -0.000005926 -0.000002064 0.000009557 0.000009853 0.000003704 0.000001995 0.000001854 -0.000002469 0.000008300 0.000009595 -0.000000746 0.000002153 -0.000003901 0.000001665 -0.000007174 -0.000002215 0.000001986 0.000000674 -0.000001217 0.000000694 -0.000005005 0.000000755 -0.000001072 0.000002055 -0.000002019 -0.000000028 -0.000003170 -0.000001324 0.000001909 -0.000003023 -0.000003904 -0.000000972 -0.000000489 -0.000001694 -0.000003142 -0.000004608 0.000001355 -0.000003370 -0.000000319 0.000001914 0.000004266 -0.000001256 -0.000003056 -0.000003762 0.000003220 0.000000135 -0.000001460 -0.000004681 -0.000001033 -0.000002876 -0.000004542 -0.000001513 -0.000001893 -0.000001905 0.000000613 0.000003868 0.000001465 0.000002343 0.000000288 0.000004346 0.000001297 -0.000000213 0.000000291 0.000001077 0.000001985 -0.000001107 -0.000002144 -0.000000573 0.000001886 0.000000517 -0.000000531 -0.000001591 -0.000000417 0.000002618 0.000005496 -0.000000587 -0.000000784 0.000006112 0.000005051 0.000004145 0.000006336 0.000000319 -0.000003474 0.000007151 -0.000001095 0.000000614 -0.000001811 -0.000001579 -0.000000242 0.000001337 -0.000000767 -0.000001729 0.000000090 -0.000001149 0.000000349 -0.000001106 364.28999999999974 AuxInfo=1/0/N:26,27,24,25,16,17,20,21,18,19,11,12,9,8,10,14,23,13,22,15,7,6,2,3,4,5,1/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55SOO1O1ONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s6;s6;s9;s7s8;s11;s2s10;s1;s13;s13;s15;s15;s16;s17;s5s20s21;;s18s23;s19s23;s23;s5;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s7;s14;s14;s16;s17;s18;s19;s20;s21;s2;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000287287 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H28N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.28999999999974 0 1 AuxInfo=1/0/N:26,27,24,25,16,17,20,21,18,19,11,12,9,8,10,14,23,13,22,15,7,6,2,3,4,5,1/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55SOO1O1ONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s6;s6;s9;s7s8;s11;s2s10;s1;s13;s13;s15;s15;s16;s17;s5s20s21;;s18s23;s19s23;s23;s5;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s7;s14;s14;s16;s17;s18;s19;s20;s21;s2;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11524.inp" -scrdir="/scratch/" chk=000287287-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 000287287 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000050 0.085945 0.023320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2554.2096831567 334 772 334 105 105 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 55 55 55 1.00e+00 60 F C20H28N2O4S 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 0 364.28999999999974 AuxInfo=1/0/N:26,27,24,25,16,17,20,21,18,19,11,12,9,8,10,14,23,13,22,15,7,6,2,3,4,5,1/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:55SOO1O1ONNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s6;s6;s9;s7s8;s11;s2s10;s1;s13;s13;s15;s15;s16;s17;s5s20s21;;s18s23;s19s23;s23;s5;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s7;s14;s14;s16;s17;s18;s19;s20;s21;s2;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1554921 0.0871114 0.0594176 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= 24753 NPrTT= 123906 LenC2= 18788 LenP2D= 54945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.82D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 303 303 304 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1584.77172830375 -1584.94455252393 -0.172824220180 -1584.74917412106 0.195378402870 -1584.57241461674 0.176759504320 -1584.57250424097 -0.000089624233 -1584.96312094758 -0.390616706602 -1585.23481239772 -0.271691450147 -1585.54489764622 -0.310085248499 -1585.54704247456 -0.002144828335 -1585.55375036092 -0.006707886367 -1585.55689576229 -0.003145401364 -1585.55731744047 -0.000421678185 -1585.55740285230 -0.000085411822 -1585.55741023086 -0.000007378566 -1585.55741162256 -0.000001391700 -1585.55741178880 -0.000000166244 -1585.55741182055 -0.000000031745 -1585.55741182530 -0.000000004755 -1585.55741182583 -0.000000000521 -1585.55741182586 -0.000000000039 -1585.55741182590 -0.000000000034 -1585.55741183 21 1.578615954277e+03 -8.823127519119e+03 3.104744469859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 402653184 MDV= 402423823 LenX= 402423823 LenY= 402311826 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652296 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= 620000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 5.36D+02 1.02D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 2.36D+02 3.51D+00. 165 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 7.23D-01 1.30D-01. 165 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 3.18D-04 1.95D-03. 100 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 4.06D-08 1.77D-05. 8 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 2.87D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 1.59D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 771 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.221 -17.007 303.851 5.840 4.285 196.654 566.849 -6.029 516.976 42.339 13.790 420.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10467.800S 2018-04-15T18:13:32.000+02:00 -88.30030 -18.77921 -18.77059 -18.76781 -18.75615 -14.03752 -13.98375 -9.96314 -9.94858 -9.94376 -9.94128 -9.93862 -9.93815 -9.93790 -9.93299 -9.93058 -9.93033 -9.92436 -9.91460 -9.91014 -9.90727 -9.89323 -9.89280 -9.89206 -9.88635 -9.88513 -9.88262 -7.89145 -5.91140 -5.90962 -5.90853 -0.97560 -0.95396 -0.92085 -0.88281 -0.84049 -0.82446 -0.81118 -0.76179 -0.73655 -0.70466 -0.69924 -0.68543 -0.66899 -0.66431 -0.65491 -0.63407 -0.61518 -0.60022 -0.57832 -0.56601 -0.55358 -0.54266 -0.53730 -0.51243 -0.50175 -0.49609 -0.46650 -0.46265 -0.45473 -0.44579 -0.43649 -0.43338 -0.42883 -0.42098 -0.41266 -0.40777 -0.40354 -0.40338 -0.40163 -0.39715 -0.39264 -0.38763 -0.38006 -0.37235 -0.36834 -0.36277 -0.35948 -0.35701 -0.34428 -0.34361 -0.33956 -0.33493 -0.33095 -0.32586 -0.32125 -0.31092 -0.30930 -0.30183 -0.29199 -0.27829 -0.27468 -0.26822 -0.26502 -0.25477 -0.25428 -0.25257 -0.24880 -0.24389 -0.24338 -0.22072 -0.21538 -0.21123 -0.17599 -0.15450 -0.09369 -0.07900 -0.06385 -0.02334 -0.02118 -0.01058 -0.00654 0.00557 0.03489 0.05366 0.05509 0.07381 0.08064 0.08249 0.09173 0.09602 0.09918 0.10522 0.10633 0.11138 0.11487 0.11974 0.12592 0.13056 0.13276 0.13562 0.13760 0.14186 0.14321 0.15086 0.15474 0.15991 0.16086 0.16321 0.16494 0.16661 0.17291 0.17538 0.17682 0.18252 0.18703 0.18999 0.19233 0.19810 0.19881 0.20499 0.21273 0.21490 0.22738 0.23109 0.23432 0.23503 0.24013 0.24388 0.24887 0.25143 0.25811 0.26786 0.27210 0.27502 0.29046 0.29870 0.30134 0.30237 0.31030 0.31088 0.31262 0.31387 0.32157 0.32857 0.33129 0.33273 0.33951 0.34441 0.34901 0.35187 0.35378 0.35765 0.36230 0.36904 0.37272 0.37794 0.38327 0.38831 0.38920 0.39250 0.39900 0.40078 0.40692 0.41049 0.41193 0.41574 0.42433 0.42943 0.43281 0.43366 0.44132 0.44407 0.44743 0.45800 0.46023 0.46262 0.47435 0.48084 0.49240 0.49882 0.50823 0.51923 0.52414 0.54066 0.54560 0.56633 0.57122 0.57602 0.59610 0.60075 0.60720 0.61363 0.62028 0.63797 0.63943 0.65568 0.65899 0.67695 0.68177 0.70318 0.70797 0.71873 0.72813 0.73211 0.75128 0.75486 0.76742 0.77953 0.79005 0.79168 0.80043 0.82096 0.82784 0.82904 0.84358 0.86262 0.86529 0.87565 0.87840 0.88817 0.90228 0.91347 0.92625 0.93153 0.94108 0.94261 0.95580 0.96956 0.97945 0.98962 0.99527 0.99881 1.00937 1.01415 1.02283 1.03256 1.04379 1.04907 1.05167 1.05382 1.06553 1.08128 1.08857 1.09426 1.10145 1.10594 1.12700 1.14099 1.14509 1.15689 1.17038 1.18892 1.19212 1.20427 1.25286 1.26524 1.27111 1.29178 1.31061 1.32574 1.34390 1.36012 1.39349 1.41012 1.42664 1.43505 1.47455 1.52442 1.54179 1.62738 1.64843 1.79709 5.06464 5.11503 5.18246 7.37836 22.26981 22.32126 22.49083 22.50715 22.51901 22.52225 22.54487 22.54882 22.58583 22.59255 22.59871 22.62071 22.63419 22.64160 22.65949 22.67918 22.70817 22.74035 22.75612 22.80792 31.43654 31.54701 41.42435 41.44776 41.47872 41.57111 191.62084 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.904925 -0.456045 -0.559044 -0.533442 -0.269121 -0.101395 -0.457937 -0.402772 -0.423561 -0.370242 -0.546078 -0.420273 0.530768 -0.317835 -0.005210 -0.469271 -0.383641 -0.263517 -0.225644 -0.350607 -0.374206 0.315306 0.454047 -0.330870 -0.394070 -0.799030 -0.538790 0.209415 0.236014 0.224001 0.262057 0.218178 0.230145 0.254322 0.277157 0.208949 0.203209 0.299538 0.186012 0.204185 0.226604 0.286342 0.287056 0.276437 0.234572 0.247573 0.344968 0.243465 0.244659 0.239067 0.229366 0.236798 0.241591 0.217259 0.218618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O N N C C C C C C C C C C C C C C C C C C C C 0.904925 -0.111077 -0.559044 -0.533442 -0.269121 -0.101395 -0.158399 0.042657 0.062497 0.078081 -0.133920 0.111205 0.530768 0.072361 -0.005210 -0.242667 -0.097299 0.023539 0.050794 -0.116035 -0.126633 0.315306 0.454047 -0.087405 -0.149410 -0.093799 0.138677 0.00000 1.44563204e+00 2.61054479e-01 -1.56785397e+00 3.47221131e+02 -1.70072779e+01 3.03850591e+02 5.84004709e+00 4.28546571e+00 1.96654298e+02 -41.4701 -5.6641 -2.2658 -0.0007 -0.0005 0.0004 3.5229 12.1226 14.9812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.4513 12.0029 14.9254 21.7784 24.7424 29.1129 35.2889 40.2413 48.9734 51.4503 66.1127 83.0254 86.3835 102.1882 129.2735 139.1749 150.2776 176.2977 207.5383 210.3480 224.2754 230.1931 236.8379 245.8345 255.7928 262.7039 282.9243 305.3071 319.9252 328.4001 339.8305 350.6507 369.5205 384.7143 393.9750 407.0344 416.7026 419.0482 425.6054 465.9096 483.1245 513.5419 517.1919 544.6051 560.0672 594.5323 621.9951 633.0740 709.5481 712.1302 732.2857 741.9684 774.9298 782.3337 798.6163 805.4643 805.6748 808.5823 824.5557 828.1557 842.6464 849.7609 864.6520 923.6316 930.8099 962.8008 970.5646 980.5809 983.1130 987.4314 989.8969 996.5929 997.7229 1000.6393 1005.3694 1016.7691 1032.2225 1033.3748 1049.7452 1053.7519 1055.7343 1069.3620 1111.3020 1112.0358 1118.5534 1139.4523 1147.4709 1157.9811 1180.3267 1183.1400 1184.7063 1206.9468 1213.3670 1217.6303 1227.1251 1251.1651 1251.6178 1265.8663 1282.1448 1286.9807 1296.3273 1301.2937 1314.3321 1322.8570 1352.7063 1363.3602 1377.6647 1381.1067 1381.5235 1391.7719 1393.5184 1400.8606 1407.4768 1418.0033 1429.5227 1435.0303 1464.8139 1465.4004 1467.0669 1469.9494 1472.1706 1473.3582 1474.3718 1475.1977 1481.4358 1484.6509 1503.8642 1583.4566 1595.6672 1597.5157 1623.9105 2877.9087 2917.6316 2935.9121 2936.7386 2953.3676 2980.4498 2983.0911 2999.2995 3002.1776 3014.4569 3025.6546 3038.4849 3047.6121 3055.3674 3062.6140 3071.2920 3092.0538 3112.5909 3115.8629 3120.3111 3134.4714 3140.6108 3157.1446 3160.9693 3161.7166 3167.4465 3335.2790 3575.8100 1.0288 5.3144 5.3020 5.7439 3.9071 4.4889 3.9006 4.6181 4.6206 4.1732 4.9060 3.0831 3.0594 3.5744 4.9958 3.8662 3.2722 3.4673 4.1754 2.9453 5.8850 2.6580 3.6829 1.3932 1.1169 2.9566 5.7142 4.1324 2.9740 3.7351 3.7995 4.4707 3.3979 4.0508 4.3053 2.8633 4.3048 3.6572 4.0368 4.0864 3.6530 3.2861 3.0020 3.7353 3.4248 5.6366 6.9606 6.7716 3.2681 3.7327 2.2913 1.5606 5.1452 1.2461 10.3042 1.6141 1.6228 1.5567 2.1921 1.3613 1.6045 1.2523 2.9053 10.3455 1.3955 1.3128 7.1162 1.4204 1.3868 1.7139 6.2567 3.1369 2.3179 2.7839 2.7711 2.9225 2.2073 2.9865 1.5866 2.4792 2.5006 2.0099 1.4775 1.2648 1.2817 1.4508 1.4695 1.3328 1.2925 1.1364 1.1387 1.2816 2.1011 3.0205 3.2389 1.5790 1.5097 1.2114 1.3817 1.1879 1.2631 1.2268 1.2975 1.4631 1.3383 1.2604 1.3670 4.4578 3.5385 2.9088 1.3041 1.3356 1.4422 3.0628 1.0620 1.1705 1.0509 1.0801 1.0853 1.0450 1.1015 2.3279 1.0804 1.1118 1.0838 1.0853 2.4024 6.7657 6.5664 6.3713 6.3608 1.0695 1.0689 1.0648 1.0604 1.0331 1.0599 1.0375 1.0998 1.0670 1.0875 1.0959 1.1036 1.1004 1.0960 1.0975 1.1001 1.0991 1.0910 1.0895 1.0987 1.0891 1.0893 1.0934 1.0957 1.0945 1.0965 1.0742 1.0667 0.0010 0.0005 0.0007 0.0016 0.0014 0.0022 0.0029 0.0044 0.0065 0.0065 0.0126 0.0125 0.0135 0.0220 0.0492 0.0441 0.0435 0.0635 0.1060 0.0768 0.1744 0.0830 0.1217 0.0496 0.0431 0.1202 0.2695 0.2269 0.1793 0.2373 0.2585 0.3239 0.2734 0.3532 0.3937 0.2795 0.4404 0.3784 0.4308 0.5226 0.5024 0.5106 0.4731 0.6527 0.6329 1.1739 1.5866 1.5990 0.9694 1.1153 0.7239 0.5062 1.8204 0.4493 3.8720 0.6170 0.6206 0.5996 0.8781 0.5501 0.6712 0.5328 1.2797 5.1999 0.7124 0.7170 3.9496 0.8047 0.7897 0.9846 3.6122 1.8356 1.3595 1.6423 1.6503 1.7802 1.3856 1.8790 1.0301 1.6220 1.6421 1.3542 1.0751 0.9215 0.9448 1.1098 1.1400 1.0530 1.0609 0.9373 0.9416 1.1000 1.8225 2.6385 2.8736 1.4564 1.3935 1.1437 1.3383 1.1592 1.2506 1.2240 1.3206 1.5085 1.4428 1.3803 1.5287 5.0098 3.9791 3.3197 1.4920 1.5442 1.6833 3.6284 1.2786 1.4201 1.3286 1.3665 1.3763 1.3304 1.4065 2.9773 1.3837 1.4255 1.4014 1.4095 3.2012 9.9948 9.8505 9.5801 9.8829 5.2191 5.3610 5.4076 5.3885 5.3093 5.5473 5.4394 5.8289 5.6659 5.8226 5.9108 6.0031 6.0216 6.0281 6.0649 6.1138 6.1913 6.2278 6.2318 6.3029 6.3045 6.3301 6.4215 6.4501 6.4463 6.4815 7.0404 8.0357 0.5121 1.2306 0.1206 1.7133 0.6932 0.7965 0.6108 0.6013 1.7351 1.1374 0.6435 2.4202 11.1307 4.3710 1.5928 1.2294 1.2020 1.4079 1.3194 5.2061 8.0802 10.6940 12.8358 0.8208 140.2239 17.6995 7.2008 1.9182 7.3476 10.1764 9.4410 8.3033 14.5251 14.7728 7.5801 0.1199 22.9615 10.3878 7.6434 33.0589 7.0907 63.4111 20.7436 26.4948 13.7555 43.9347 0.3019 0.6550 0.7976 3.8233 6.9041 58.7931 23.4640 9.7195 93.3811 39.0530 43.9701 23.7440 41.1623 37.7556 23.2235 3.9788 33.1593 62.0899 0.6020 0.9466 121.1931 3.0973 0.2633 2.2446 41.8143 8.4718 33.6411 13.3544 6.7477 15.2576 7.1566 6.3187 13.5383 27.3269 31.8638 34.2238 1.6628 0.2674 10.3854 67.3614 29.3347 3.0112 64.7705 7.9287 7.0860 46.1981 2.3142 6.0927 162.8230 5.0014 17.7761 8.0709 5.4621 7.8246 3.2545 12.0964 0.0631 25.4284 0.3594 5.3611 7.8842 8.5156 3.6330 10.4330 0.7531 14.4690 0.5208 2.2377 12.8400 8.4751 12.1307 2.5123 12.5182 14.0570 8.4228 27.3526 61.0320 16.2686 7.4885 8.5083 131.5430 8.8084 3.7878 4.4792 40.1791 65.3662 59.6437 9.9033 117.1851 81.8259 46.5665 26.3482 38.1979 24.2848 35.3722 12.0064 53.3562 23.4264 56.9153 15.6831 5.8120 16.2115 1.1015 27.0275 20.5057 12.0881 8.9838 20.5161 5.0645 5.6576 7.1432 9.7206 3.8121 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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