Gaussian 09 GINC-KIMIK2075 CBGUSER 000262187 EM64L-G09RevD.01 7-Mar-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 328.23959999999977 0 1 AuxInfo=1/0/N:26,24,25,10,22,23,16,17,18,19,13,7,8,9,11,12,15,21,20,14,4,6,5,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1/rA:50OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s7;s1s8;s1s9;s4s10;s2s4;s14;s15;s15;s16;s17;s5s18s19;s6;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20401.inp" -scrdir="/scratch/" chk=000262187.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 000262187 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 11 12 14 7 8 9 13 14 41 6 20 21 10 27 28 11 29 30 12 31 32 13 33 34 35 36 37 38 39 40 15 16 17 18 42 19 43 20 44 20 45 22 23 24 46 25 47 26 48 26 49 50 1.4419 1.4426 1.219 1.5009 1.5013 1.5004 1.4827 1.3973 1.0131 1.2531 1.4462 1.4437 1.5373 1.1102 1.1127 1.5374 1.1107 1.111 1.5368 1.1112 1.1111 1.5339 1.1117 1.1079 1.1045 1.1037 1.1037 1.1044 1.12 1.1125 1.5008 1.4024 1.4002 1.3943 1.0925 1.3957 1.0909 1.408 1.0913 1.406 1.0911 1.4071 1.4087 1.3958 1.0918 1.3956 1.0911 1.3992 1.0896 1.3996 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 13 13 14 6 5 3 3 3 10 10 27 3 3 3 11 11 29 3 3 3 12 12 31 7 7 7 13 13 33 1 1 1 8 8 35 1 1 1 9 9 37 4 4 4 10 10 39 2 2 4 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 5 5 18 6 6 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 3 3 4 4 4 5 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 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 12 8 9 9 14 41 41 20 21 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 4 15 15 16 17 17 18 42 42 19 43 43 20 44 44 20 45 45 18 19 19 22 23 23 24 46 46 25 47 47 26 48 48 26 49 49 25 50 50 112.1897 110.5462 111.2498 109.6638 120.8194 116.7247 121.2477 117.5302 118.0069 108.9344 113.0562 108.3128 110.5144 109.2542 106.6724 108.5516 108.3982 113.0296 109.6089 109.7064 107.4997 108.662 112.9535 108.3905 109.7696 109.7419 107.2798 112.6169 109.1289 110.5456 109.1596 110.1 104.9955 110.5734 108.9878 102.4524 111.6875 112.261 110.4701 110.5302 102.4208 108.9657 112.2953 111.7576 110.451 112.437 108.5972 108.4244 109.3942 111.0892 106.7061 121.5376 123.9221 114.5315 118.4663 120.9675 120.5385 120.0159 119.7949 120.1834 119.9222 120.2621 119.8129 119.3526 120.6355 120.0105 119.474 120.4657 120.0601 115.406 123.768 120.6871 124.9801 114.5135 120.4812 119.4314 120.0314 120.5373 119.3454 119.9325 120.7221 120.2434 119.7779 119.9787 120.2917 119.7725 119.9357 120.2063 119.9112 119.8825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 14 41 41 41 13 13 41 41 20 6 6 5 5 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 2 2 4 4 14 14 17 17 14 14 16 16 15 15 42 42 15 15 43 43 16 16 44 44 17 17 45 45 6 6 23 23 6 6 22 22 21 21 46 46 21 21 47 47 22 22 48 48 23 23 49 49 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 6 20 20 21 21 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 35 36 9 37 38 10 27 28 10 27 28 11 29 30 11 29 30 12 31 32 12 31 32 10 39 40 10 39 40 2 15 2 15 21 18 19 22 23 13 33 34 13 33 34 13 33 34 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 4 39 40 4 39 40 4 39 40 16 17 16 17 18 42 18 42 19 43 19 43 20 44 20 44 20 45 20 45 5 19 5 19 5 18 5 18 24 46 24 46 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 50 -58.663 64.4699 -178.4822 58.5876 178.409 -64.59 -161.6946 75.0298 -42.9597 76.2102 -47.0654 -165.0548 177.8781 58.8862 -60.1745 -59.1001 -178.0921 62.8473 -178.2777 59.6663 -59.068 59.1172 -62.9388 178.3268 104.7515 -16.4464 -132.0268 -62.8421 175.96 60.3796 4.8654 -176.1762 171.8945 -9.1471 -178.8392 -148.4032 35.866 15.71 -166.1137 168.4708 47.0836 -67.9066 -66.7489 171.8638 56.8736 50.3271 -71.0602 173.9496 58.1092 -63.4432 171.8442 176.3367 54.7843 -69.9283 -65.8445 172.6031 47.8905 -58.0404 -171.7303 63.5017 65.9325 -47.7575 -172.5254 -176.3999 69.9102 -54.8578 72.2553 -167.004 -49.4621 -166.3749 -45.6342 71.9077 -51.6143 69.1265 -173.3316 -54.5131 123.5822 126.5568 -55.348 179.0455 -0.0808 0.9418 -178.1844 -179.1366 0.2623 -1.0808 178.3181 -0.1259 -179.7003 178.9969 -0.5774 0.4018 -179.7416 -178.9998 0.8568 -176.4226 -0.5492 3.1544 179.0278 175.9266 0.4113 -3.9306 -179.4458 178.0659 -1.9101 -0.0087 -179.9847 -178.4747 1.5967 -0.2085 179.8629 0.1747 -179.8907 -179.8495 0.0852 0.2609 -179.8353 -179.8111 0.0927 -0.1233 179.9187 179.9422 -0.0158 -0.0975 179.8605 179.9989 -0.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 14487 LenP2D= 43991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.88D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00219 0.00286 0.00378 0.00496 0.00580 0.00730 0.00761 0.00914 0.01121 0.01190 0.01677 0.01733 0.01843 0.01907 0.01963 0.02004 0.02013 0.02058 0.02067 0.02073 0.02086 0.02097 0.02097 0.02103 0.02111 0.02120 0.02123 0.02126 0.02128 0.02162 0.03098 0.03460 0.04208 0.04313 0.04547 0.04752 0.04821 0.04998 0.05055 0.05317 0.05399 0.05460 0.05701 0.06210 0.06287 0.07030 0.08371 0.08649 0.08833 0.08864 0.09115 0.09357 0.09605 0.10828 0.11622 0.11776 0.12299 0.12821 0.12924 0.13247 0.14904 0.15391 0.15499 0.15934 0.15995 0.16000 0.16001 0.16001 0.16002 0.16008 0.16081 0.16157 0.18731 0.21534 0.21743 0.21926 0.22002 0.22064 0.22230 0.22606 0.22858 0.23390 0.23658 0.23868 0.24083 0.24998 0.25060 0.25535 0.26132 0.27563 0.28463 0.28946 0.29207 0.29625 0.30502 0.30873 0.31775 0.31920 0.32073 0.32325 0.32386 0.32450 0.32484 0.32494 0.32545 0.32578 0.32635 0.32866 0.33195 0.33239 0.33278 0.33310 0.34175 0.34525 0.34632 0.34662 0.34691 0.34696 0.34831 0.34869 0.34880 0.34894 0.35209 0.37485 0.38192 0.38476 0.40921 0.41217 0.41661 0.41938 0.43844 0.44425 0.44782 0.45051 0.45426 0.45486 0.45773 0.46116 0.46429 0.47508 0.49031 0.70169 0.92703 RFO step: Lambda=-7.35690919D-09. 1 2 3 0.00211656 0.00000189 0.00000000 0.00000117 0.00000004 0.00000004 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 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 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 2.78182 2.78316 2.40694 2.80331 2.81002 2.81072 2.78792 2.62038 1.92723 2.47406 2.70829 2.70801 2.91341 2.12138 2.09618 2.90511 2.09196 2.11688 2.90540 2.11670 2.08722 2.92414 2.09166 2.08774 2.10041 2.08374 2.08343 2.10028 2.08540 2.09213 2.85083 2.68008 2.69210 2.65678 2.06795 2.65355 2.07304 2.68345 2.06853 2.69160 2.06727 2.69269 2.68373 2.65809 2.06770 2.66535 2.06931 2.68239 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-0.00016 -3.14134 3.14091 -0.00027 0.00006 3.14124 -3.14123 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.007814 0.002117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.725062e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 11 12 14 7 8 9 13 14 41 6 20 21 10 27 28 11 29 30 12 31 32 13 33 34 35 36 37 38 39 40 15 16 17 18 42 19 43 20 44 20 45 22 23 24 46 25 47 26 48 26 49 50 1.4721 1.4728 1.2737 1.4834 1.487 1.4874 1.4753 1.3866 1.0198 1.3092 1.4332 1.433 1.5417 1.1226 1.1092 1.5373 1.107 1.1202 1.5375 1.1201 1.1045 1.5474 1.1069 1.1048 1.1115 1.1027 1.1025 1.1114 1.1035 1.1071 1.5086 1.4182 1.4246 1.4059 1.0943 1.4042 1.097 1.42 1.0946 1.4243 1.0939 1.4249 1.4202 1.4066 1.0942 1.4104 1.095 1.4195 1.0958 1.4148 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 8 13 13 14 6 5 3 3 3 10 10 27 3 3 3 11 11 29 3 3 3 12 12 31 7 7 7 13 13 33 1 1 1 8 8 35 1 1 1 9 9 37 4 4 4 10 10 39 2 2 4 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 5 5 18 6 6 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 3 3 4 4 4 5 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 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 12 8 9 9 14 41 41 20 21 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 4 15 15 16 17 17 18 42 42 19 43 43 20 44 44 20 45 45 18 19 19 22 23 23 24 46 46 25 47 47 26 48 48 26 49 49 25 50 50 109.3888 112.0651 113.2748 109.7972 121.168 118.8592 119.6633 114.4044 114.5951 112.9581 111.3766 107.1033 109.7176 108.5145 106.9173 110.006 108.9128 111.6405 109.3533 108.8956 107.986 110.035 111.1012 109.6028 109.1679 108.8931 107.988 113.1164 108.381 111.4904 108.6936 107.8076 107.1544 111.1339 109.6897 105.5624 109.403 111.2384 109.7491 111.402 105.4908 109.6527 111.0948 109.4218 109.7097 113.8285 106.918 108.2216 108.8331 110.4709 108.3864 121.5762 121.5979 116.8253 117.1937 123.7158 119.0773 120.4395 118.0006 121.558 120.844 120.5709 118.5419 120.2529 121.4958 118.2512 119.6793 121.6413 118.6767 115.2673 125.0343 119.6957 124.92 115.0312 120.0487 119.4683 118.7623 121.7694 120.0998 118.2604 121.6398 120.4662 119.8472 119.6866 119.8718 120.0136 120.1146 120.0451 119.9143 120.0405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 14 41 41 41 13 13 41 41 20 6 6 5 5 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 2 2 4 4 14 14 17 17 14 14 16 16 15 15 42 42 15 15 43 43 16 16 44 44 17 17 45 45 6 6 23 23 6 6 22 22 21 21 46 46 21 21 47 47 22 22 48 48 23 23 49 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 6 20 20 21 21 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 35 36 9 37 38 10 27 28 10 27 28 11 29 30 11 29 30 12 31 32 12 31 32 10 39 40 10 39 40 2 15 2 15 21 18 19 22 23 13 33 34 13 33 34 13 33 34 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 4 39 40 4 39 40 4 39 40 16 17 16 17 18 42 18 42 19 43 19 43 20 44 20 44 20 45 20 45 5 19 5 19 5 18 5 18 24 46 24 46 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 -58.0203 63.0849 -178.7377 57.7777 178.426 -63.5013 -164.9184 71.075 -45.5013 70.1782 -53.8284 -170.4046 175.4617 55.6239 -63.5258 -57.7354 -177.5732 63.2771 -176.5229 62.4578 -56.8046 57.3581 -63.6612 177.0764 86.5488 -33.6625 -150.2285 -87.0402 152.7485 36.1825 -0.9409 179.3332 172.5973 -7.1286 -179.9158 179.9179 0.5158 0.1954 -179.8449 174.4815 53.8797 -63.8211 -60.6057 178.7925 61.0917 55.882 -64.7198 177.5794 58.6705 -62.6028 175.9817 178.2404 56.9671 -64.4484 -63.9752 174.7515 53.336 -58.0153 -175.3163 63.3983 64.1563 -53.1446 -174.4301 -178.164 64.5351 -56.7504 66.6038 -174.2692 -55.3842 -172.9723 -53.8453 65.0398 -57.1407 61.9863 -179.1287 -17.6989 160.9643 162.027 -19.3098 179.8815 0.3665 1.1538 -178.3612 -179.5779 -2.0046 -0.9384 176.6349 -0.47 179.6721 179.0274 -0.8305 0.0356 179.4356 -177.5859 1.814 -179.882 -0.4456 -0.0195 179.4169 -179.9626 0.6598 0.6197 -178.7579 179.9754 0.003 0.0176 -179.9548 -179.9857 0.0095 -0.0239 179.9713 -0.0013 -179.9717 179.9703 -0.0002 0.0136 179.9967 -179.9814 0.0017 -0.009 -179.9865 179.9615 -0.016 0.0028 179.9803 -179.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.23959999999977 AuxInfo=1/0/N:26,24,25,10,22,23,16,17,18,19,13,7,8,9,11,12,15,21,20,14,4,6,5,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1/rA:50OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s7;s1s8;s1s9;s4s10;s2s4;s14;s15;s15;s16;s17;s5s18s19;s6;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.632520 0.000000 2.859604 6.095526 0.000000 7.199139 2.284790 4.548496 0.000000 11.686228 6.449670 9.940476 6.479998 0.000000 12.008967 7.324132 10.338458 7.035482 1.253070 0.000000 4.264305 4.947387 1.500858 3.154035 8.822105 9.209921 0.000000 2.449674 7.382677 1.501266 5.585922 10.698626 10.943402 2.467376 0.000000 2.449028 6.225124 1.500419 4.957763 9.623622 10.085737 2.477131 2.453775 0.000000 5.222324 3.745515 2.472502 2.507453 8.617492 9.186066 1.537311 3.788898 3.093544 0.000000 1.441921 8.560345 2.467024 6.945488 11.937793 12.209686 3.811785 1.537440 2.869179 4.912579 0.000000 1.442612 7.610070 2.467493 6.463601 11.008286 11.465741 3.818353 2.870906 1.536761 4.412370 2.394053 0.000000 6.662020 2.806070 3.846204 1.482735 7.950622 8.517381 2.555333 4.965694 4.536767 1.533868 6.246578 5.920030 0.000000 8.161418 1.219009 5.635692 1.397291 5.727176 6.476439 4.364647 6.792866 5.789080 3.473792 8.070265 7.266822 2.504764 0.000000 8.842367 2.404245 6.530331 2.438493 4.228256 4.990131 5.269783 7.561539 6.513656 4.674777 8.862280 8.009117 3.831941 1.500814 0.000000 9.110315 3.035624 7.080051 3.544243 3.702310 4.684067 6.007256 8.172401 6.766780 5.389509 9.344589 8.174893 4.830947 2.495089 1.402373 0.000000 9.518844 3.496763 7.185084 3.028176 3.771801 4.263680 5.820161 8.020010 7.324120 5.469609 9.420649 8.850105 4.468979 2.525000 1.400205 2.433662 0.000000 9.996922 4.372303 8.149256 4.728672 2.412746 3.489136 7.097338 9.128179 7.756032 6.649692 10.298025 9.134416 6.103029 3.782706 2.422170 1.394280 2.811386 0.000000 10.370812 4.706686 8.240037 4.353145 2.515741 2.893897 6.937950 8.989951 8.247792 6.714755 10.366037 9.744913 5.819407 3.802866 2.420399 2.809090 1.395726 2.445454 0.000000 10.587043 5.054382 8.670861 5.047935 1.446207 2.310185 7.502739 9.497626 8.436357 7.221832 10.769182 9.868904 6.514081 4.286482 2.786029 2.418930 2.419953 1.408033 1.406042 0.000000 13.222257 8.691797 11.683642 8.476436 2.313715 1.443659 10.596669 12.247645 11.368104 10.602281 13.478509 12.703747 9.958292 7.888100 6.393241 5.976158 5.687513 4.683648 4.304682 3.646216 0.000000 14.202190 9.222750 12.658711 9.319242 2.855846 2.528449 11.584812 13.322414 12.267971 11.456059 14.524499 13.587271 10.794845 8.562028 7.067044 6.471177 6.506249 5.111424 5.154043 4.294230 1.407062 0.000000 13.534924 9.684219 12.129882 9.190495 3.530772 2.399215 11.073323 12.534857 11.854577 11.256382 13.758284 13.156004 10.655788 8.777730 7.315967 7.029674 6.485061 5.806454 5.127206 4.699421 1.408716 2.444426 0.000000 15.387274 10.616690 13.944369 10.692926 4.241409 3.779053 12.895823 14.557032 13.524839 12.815476 15.738068 14.811575 12.171192 9.955724 8.459498 7.851982 7.868641 6.481845 6.500281 5.682128 2.420399 1.395831 2.807527 0.000000 14.776129 11.016725 13.468284 10.581338 4.718219 3.693948 12.440729 13.843878 13.151936 12.637713 15.037405 14.417809 12.048543 10.140106 8.666598 8.314011 7.851366 7.037850 6.479325 5.991429 2.420600 2.806427 1.395637 2.426359 0.000000 15.655377 11.438713 14.318706 11.264623 5.002990 4.231420 13.288691 14.798876 13.933853 13.359081 15.977575 15.198921 12.745662 10.670415 9.172375 8.674901 8.459763 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4.073970 4.695719 4.185427 3.056774 0.000000 5.287541 2.948990 2.838938 2.746635 8.415052 9.157999 2.201221 4.267522 2.867198 1.104784 5.252521 4.211831 2.158838 3.091284 4.377976 5.068568 5.299975 6.381140 6.569384 7.039633 10.526615 11.142267 11.432734 12.531067 12.794025 13.300541 2.555325 3.099617 4.693155 4.623042 3.281089 2.179326 1.779617 0.000000 2.122492 8.278564 2.745354 7.219345 12.555228 13.024780 4.095979 2.175788 3.275271 5.034136 1.111488 2.676475 6.415399 8.096621 9.098690 9.898934 9.532086 10.975877 10.647763 11.326911 14.306036 15.055692 14.948872 16.339592 16.246110 16.904503 4.769977 4.196622 2.482866 3.095975 3.990551 4.067313 4.770654 5.361788 0.000000 2.062489 9.010562 3.442993 7.708493 12.393654 12.735111 4.644015 2.192567 3.851921 5.927484 1.102667 3.332039 7.185642 8.614819 9.378442 10.185709 9.607216 11.095909 10.568859 11.278331 13.937836 14.726924 14.468196 15.939283 15.705851 16.404313 4.961780 4.677947 2.554962 2.483253 4.095592 4.889376 5.947346 6.259372 1.810952 0.000000 2.062030 7.219136 3.442109 6.999595 11.027735 11.746856 4.658377 3.845063 2.190772 5.172532 3.331034 1.102503 6.642416 7.278304 8.041279 8.338452 8.793189 9.292668 9.707853 9.938723 12.904787 13.347726 13.784179 14.591501 14.994652 15.373873 4.845706 5.509020 4.887423 4.082288 2.484225 2.545320 5.318919 4.722796 3.665053 4.112538 0.000000 2.122587 7.154923 2.753094 6.780745 11.772982 12.462338 4.114532 3.280895 2.176115 4.515539 2.679601 1.111418 6.062431 7.274970 8.302949 8.807950 9.056554 9.926990 10.151832 10.554558 13.719242 14.269829 14.563145 15.572148 15.844853 16.319693 4.706381 4.772195 4.078596 3.991891 3.098439 2.473535 4.310233 4.323195 2.470234 3.666326 1.810322 0.000000 7.483685 2.483050 4.682182 2.083716 8.313350 8.954789 3.513281 5.914165 5.206912 2.171336 7.115088 6.549673 1.103545 2.599591 4.063056 5.035982 4.821397 6.375846 6.207760 6.882828 10.372713 11.103845 11.196935 12.505367 12.592881 13.196348 3.854919 3.754125 5.921785 6.283734 5.573621 4.642957 2.449153 2.487887 7.099958 8.040667 7.169866 6.524260 0.000000 7.072385 3.815743 4.164831 2.103249 8.570457 8.982805 2.804685 5.052355 5.104838 2.195076 6.416711 6.460165 1.107106 3.335701 4.532731 5.786989 4.813302 6.981481 6.196411 7.164672 10.414602 11.326317 11.049508 12.699903 12.459753 13.224878 3.153614 2.545017 4.802599 5.364668 5.405332 4.913888 2.549179 3.086723 6.470729 7.189258 7.253608 6.522346 1.792826 0.000000 7.205363 3.227240 4.617059 1.019848 6.319328 6.693778 3.191360 5.373669 5.125200 3.064777 6.841220 6.649907 2.160790 2.088692 2.616503 3.977367 2.606492 4.955670 3.940414 4.948837 8.118251 9.042348 8.770274 10.405018 10.175781 10.920667 2.642059 3.349495 5.422740 5.201791 4.917688 5.002860 4.032783 3.415888 7.256854 7.521695 7.218440 7.078367 2.971062 2.395978 0.000000 9.057081 2.492266 7.147788 3.992843 4.596553 5.725399 6.238467 8.290690 6.693831 5.485353 9.380084 8.021009 5.022285 2.648208 2.160135 1.094312 3.431595 2.187348 3.927867 3.452445 6.905052 7.143918 8.122392 8.514899 9.353088 9.527946 5.691063 7.007081 8.810138 8.095200 6.338469 6.016123 6.347500 4.798305 9.801494 10.236076 8.015221 8.476871 4.921783 5.959239 4.473856 0.000000 8.940565 4.066949 6.565631 2.684533 4.683722 4.860475 5.197503 7.187326 6.916984 5.095643 8.661092 8.439544 4.048287 2.837198 2.196037 3.450263 1.097004 3.919372 2.155740 3.432029 6.279469 7.309104 6.852855 8.638327 8.263145 9.063056 4.456882 5.318890 7.246861 6.807316 6.493380 6.788802 6.066251 5.273911 9.188424 9.244201 8.882320 8.980242 4.570648 4.204137 2.079273 4.342178 0.000000 10.703025 4.924548 9.064211 5.865179 2.571380 3.871547 8.151491 9.987282 8.552526 7.693475 11.099973 9.843037 7.155705 4.684925 3.452363 2.186953 3.917410 1.094620 3.440336 2.164752 4.754378 4.723316 6.107124 6.050062 7.183979 7.161317 7.365651 8.855545 10.529949 9.551345 7.939777 8.051829 8.660029 7.087826 11.691539 11.820683 9.725691 10.475610 7.209481 7.948686 5.987845 2.550535 5.013391 0.000000 10.571682 5.852604 8.577833 5.037632 2.780265 2.497155 7.351709 9.059883 8.694274 7.385082 10.465951 10.152211 6.476237 4.768688 3.460838 3.927649 2.186368 3.441959 1.093950 2.172753 3.859124 5.026719 4.350249 6.279079 5.760551 6.591706 6.429540 7.557582 9.229503 8.458676 8.033407 8.609294 8.418623 7.382711 11.146676 10.941437 10.418280 10.849804 6.941206 6.702047 4.465476 5.021510 2.502624 4.327745 0.000000 13.554996 8.607809 12.158328 9.000070 2.499642 2.780100 11.224560 12.787493 11.706755 11.072059 13.933358 12.957131 10.437525 8.081175 6.610816 5.769525 6.282747 4.363683 5.029778 3.863691 2.174399 1.094177 3.446524 2.190069 3.934939 3.455637 10.260608 11.780854 13.278802 12.112305 10.891584 11.425425 12.117382 10.614774 14.692946 14.456812 12.803856 13.748391 10.649978 11.025855 8.784592 6.403643 7.181969 3.893971 5.121238 0.000000 13.695098 9.563688 12.087455 8.903183 3.867736 2.566783 10.981144 12.354023 12.096962 11.181751 13.678324 13.445331 10.339516 8.570537 7.153944 7.168425 6.028891 6.099441 4.707186 4.743087 2.165322 3.444520 1.095032 3.922618 2.192906 3.448974 9.969522 11.156966 12.546280 11.567485 11.268656 12.113639 12.237871 11.137303 14.493270 13.983725 13.586013 14.272067 10.812646 10.513244 8.278105 8.194878 6.334568 6.436947 3.874907 4.330859 0.000000 15.756138 11.134081 14.517776 11.457626 4.883194 4.696556 13.614702 15.047496 14.047473 13.545606 16.164253 15.244844 12.910278 10.587521 9.103635 8.297535 8.658605 6.891650 7.327840 6.304146 3.440714 2.171049 3.923762 1.095777 3.445226 2.180880 12.611153 14.138784 15.537975 14.295373 13.171737 13.824019 14.603952 13.104318 16.981417 16.610094 15.043636 16.087637 13.148694 13.451671 11.173625 8.915169 9.473322 6.382870 7.192905 2.528125 5.018395 0.000000 15.882783 11.898092 14.464109 11.387917 5.717214 4.582238 13.419972 14.685041 14.381481 13.641983 15.949508 15.669243 12.837178 10.973806 9.513964 9.335535 8.482651 8.114674 7.117061 6.888307 3.445407 3.936241 2.175806 3.448345 1.095193 2.180834 12.380663 13.627135 14.919819 13.840491 13.492354 14.406329 14.710591 13.539014 16.813734 16.203594 15.722999 16.544896 13.287659 13.039299 10.784903 10.289563 8.852505 8.199694 6.370307 5.030123 2.532742 4.350205 0.000000 16.800775 12.550198 15.531139 12.467113 6.082787 5.352004 14.566625 15.882481 15.231040 14.663071 17.063092 16.461137 13.942076 11.809967 10.302092 9.779686 9.543687 8.413492 8.140736 7.477300 3.923060 3.442728 3.438393 2.183300 2.180484 1.095729 13.521755 14.937571 16.257964 15.052095 14.317417 15.144794 15.741797 14.380828 17.930378 17.390187 16.361478 17.346270 14.290911 14.316148 12.010213 10.571689 10.148839 8.165424 7.669860 4.361021 4.359354 2.508593 2.512851 0.000000 0.3740136 0.0510359 0.0479858 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= 270 271 271 271 273 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 14475 LenP2D= 44008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 274 275 276 276 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1144.00199552634 -1143.43463038319 0.567365143154 -1142.13988944712 1.294740936075 -1144.23652918771 -2.096639740597 -1144.36016601090 -0.123636823189 -1144.39598026002 -0.035814249118 -1144.40211745003 -0.006137190011 -1144.40319588289 -0.001078432863 -1144.40333297287 -0.000137089974 -1144.40335543482 -0.000022461958 -1144.40318960753 0.000165827291 -1144.40318588869 0.000003718841 -1144.40319411193 -0.000008223237 -1144.40319733994 -0.000003228005 -1144.40319800752 -0.000000667585 -1144.40319805975 -0.000000052230 -1144.40319806109 -0.000000001344 -1144.40319806115 -0.000000000055 -1144.40319806124 -0.000000000087 -1144.40319806 19 1.139574518014e+03 -6.716553959291e+03 2.407149832464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. 6.17551757e-01 1.10637106e+00 -7.32674957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 7 7 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 -0.000482846 0.017425502 0.008873880 -0.017977251 -0.063553827 0.027319659 0.013815909 0.012007375 -0.006695397 -0.009234647 -0.008486393 -0.000155827 -0.017581928 -0.037658614 0.037643106 0.013408619 0.040542298 -0.036677826 -0.015783413 -0.006053858 0.002972264 -0.009334960 -0.007478305 -0.001842732 -0.007302369 -0.012321673 0.001788049 -0.004020434 -0.003220254 0.000823728 0.000582531 0.008494665 -0.006633988 0.006394768 0.001237129 0.007910856 0.003530019 -0.011612246 -0.002259548 0.011445882 0.057038677 -0.027612147 -0.012996056 -0.002923690 0.000228370 -0.002314191 -0.003033602 0.009791949 -0.001132133 0.003647889 -0.008111388 0.002999129 -0.002560276 0.005757964 0.006220758 0.004873047 -0.007820187 0.017507874 0.005273124 0.002996744 -0.013923111 -0.004247694 -0.003176842 -0.003247568 -0.009619003 0.005556401 -0.004705177 0.001917825 -0.004030451 0.004277821 -0.006966793 0.005963954 0.002970405 0.010344628 -0.004358881 0.011055828 0.005034770 0.000821348 0.003745911 0.004793179 0.002309960 -0.001470026 -0.000487819 0.003253170 0.000510779 -0.000150209 0.002219913 0.003506803 0.002053162 0.002156447 0.001949712 0.003913449 -0.002394701 -0.001865800 0.003453749 -0.000490485 0.001707195 0.003856253 -0.003296548 0.002894228 -0.001464108 -0.002294416 -0.002174504 -0.003995600 -0.004706501 -0.001879209 -0.002831455 -0.006749019 0.001981870 -0.007035434 0.001910433 -0.000000785 -0.006469735 0.000617382 0.006613383 0.009933825 -0.000837122 -0.001137653 0.000879121 0.002686902 0.006444655 0.005562141 -0.000963884 -0.001557582 -0.000566190 0.000559727 -0.001715552 -0.000642498 -0.002722487 0.003062272 0.000444233 0.000715537 0.003166135 0.000824830 -0.000674004 -0.002770067 -0.001691959 -0.000041877 -0.003332714 -0.001031392 -0.001051277 0.002821866 -0.002200248 0.001998913 0.001254028 0.003454415 -0.001564406 0.004071592 0.001297592 0.000285286 0.063553827 0.011520417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.42431021640 -1144.42446501886 -0.000154802458 -1144.42446605604 -0.000001037184 -1144.42446721103 -0.000001154991 -1144.42473351445 -0.000266303417 -1144.42473222795 0.000001286500 -1144.42473334588 -0.000001117932 -1144.42473971259 -0.000006366710 -1144.42473975508 -0.000000042485 -1144.42473975676 -0.000000001682 -1144.42473975721 -0.000000000451 -1144.42473975724 -0.000000000025 -1144.42473975726 -0.000000000029 -1144.42473976 13 1.138777755638e+03 -6.709259874224e+03 2.404057875630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756115 -18.733517 -14.045934 -14.044977 -14.032556 -13.995070 -10.004872 -9.948405 -9.944875 -9.939558 -9.937771 -9.936825 -9.934284 -9.929720 -9.925742 -9.923157 -9.922604 -9.921518 -9.920589 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2.837543 2.698947 2.786837 2.681105 2.707907 2.632015 2.674992 2.734932 2.732616 2.657191 2.555979 2.609774 2.622277 2.808578 2.665187 2.862328 2.783225 2.702462 2.680902 2.772745 2.817167 3.158917 3.174338 3.211675 3.494852 3.421528 3.092085 4.086799 3.857011 5.174475 5.132175 57.411146 57.413480 57.403187 57.410897 57.411109 57.409438 57.405649 57.412350 57.407005 57.403393 57.383890 57.390773 57.392384 57.390356 57.389772 57.394948 57.379483 57.398612 57.381180 57.382116 80.093438 80.073713 80.072191 80.041020 105.847474 105.843781 1.138777755638D+03 PT10189.600S Wed Mar 7 20:25:20 2018 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 O O N N 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 -0.235244 -0.219426 -0.098054 -0.379366 -0.111963 -0.086508 -0.342271 -0.353655 -0.334300 -0.375336 -0.322651 -0.331960 -0.397218 0.111134 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0.51526 0.25158 0.51519 0.25202 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 O O N N 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 -0.246555 -0.279230 -0.088674 -0.383183 -0.109373 -0.116957 -0.326652 -0.347519 -0.338288 -0.387467 -0.317273 -0.324445 -0.400389 0.159277 0.285527 -0.345691 -0.328874 -0.348780 -0.308158 0.168270 0.178670 -0.293116 -0.337961 -0.199652 -0.202987 -0.233196 0.179114 0.195330 0.208677 0.189419 0.189655 0.214211 0.220568 0.242613 0.192838 0.213026 0.215657 0.193289 0.259017 0.206520 0.303163 0.279494 0.213428 0.255244 0.275924 0.276934 0.251485 0.231122 0.233165 0.232787 0.00000 7.85400162e-01 7.86668055e-01 -1.26408696e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9963 1.9995 -3.2130 4.2786 -135.0153 -172.0452 -141.3561 11.1959 16.6330 -8.3223 14.4569 -22.5730 8.1161 11.1959 16.6330 -8.3223 382.7361 10.2875 21.9736 73.2878 14.1290 -52.8450 26.9958 -14.1567 -28.2291 12.6968 -22896.9299 -2893.5930 -1149.9246 1545.8565 978.6544 371.7617 -243.9337 226.8240 -192.0847 -4900.2433 -4174.2570 -666.8036 -545.7057 252.7191 201.7203 0 -1144.4247398 5.745E-9 6.38E-6 10.7483375,-16.782465,6.0341274,8.3238814,12.3662544,-6.187407 C01 [X(C20H24N4O2)] 0.7854002 0.7866681 -1.264087 @ -0.000002477 0.000005398 -0.000002513 -0.000003684 -0.000011374 0.000011662 -0.000000159 -0.000007262 -0.000001560 -0.000003736 -0.000010212 -0.000012970 0.000005075 -0.000002425 0.000009639 -0.000016679 -0.000007155 -0.000006837 -0.000005095 -0.000010544 -0.000004526 -0.000003135 0.000002699 -0.000007248 -0.000002837 -0.000001543 0.000006989 -0.000005814 0.000006794 0.000020732 0.000002414 0.000000800 -0.000007800 0.000005743 0.000003451 -0.000002285 0.000000830 -0.000007061 0.000019962 0.000003382 0.000022120 0.000003327 0.000007401 -0.000004352 0.000011024 0.000006291 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0.000008725 -0.000004548 -0.000006547 0.000007216 0.000002827 0.000006636 0.000004060 -0.000001188 -0.000002583 -0.000001073 0.000000285 0.000008254 -0.000003011 -0.000001163 -0.000004603 -0.000005995 0.000000881 0.000007882 -0.000004300 -0.000001065 -0.000002656 -0.000007897 -0.000000310 0.000003711 -0.000008278 328.23959999999977 AuxInfo=1/0/N:26,24,25,10,22,23,16,17,18,19,13,7,8,9,11,12,15,21,20,14,4,6,5,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1/rA:50OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s7;s1s8;s1s9;s4s10;s2s4;s14;s15;s15;s16;s17;s5s18s19;s6;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000262187 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:26,24,25,10,22,23,16,17,18,19,13,7,8,9,11,12,15,21,20,14,4,6,5,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1/rA:50OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s7;s1s8;s1s9;s4s10;s2s4;s14;s15;s15;s16;s17;s5s18s19;s6;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2727.inp" -scrdir="/scratch/" chk=000262187-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262187 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000052 0.089974 0.024475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.268334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2021.9995011853 308 720 308 94 94 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 50 50 50 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 0 328.23959999999977 AuxInfo=1/0/N:26,24,25,10,22,23,16,17,18,19,13,7,8,9,11,12,15,21,20,14,4,6,5,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1/rA:50OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s7;s1s8;s1s9;s4s10;s2s4;s14;s15;s15;s16;s17;s5s18s19;s6;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.026829 0.000000 2.912468 5.634277 0.000000 7.202815 2.322661 4.529190 0.000000 11.620505 6.472253 9.952251 6.583284 0.000000 12.146833 7.359030 10.472693 7.119769 1.309215 0.000000 4.316527 4.591736 1.483446 3.141238 8.908768 9.386291 0.000000 2.482385 6.925754 1.487001 5.527238 10.597827 10.978590 2.463556 0.000000 2.487067 5.547140 1.487367 4.939696 9.671193 10.313961 2.481245 2.433436 0.000000 5.318037 3.453935 2.522229 2.532881 8.759828 9.376343 1.541709 3.831430 3.115931 0.000000 1.472078 8.070661 2.477636 6.914159 11.842361 12.270527 3.813433 1.537317 2.867168 4.976398 0.000000 1.472787 6.940414 2.478499 6.460591 11.027895 11.683385 3.825474 2.864042 1.537473 4.458543 2.403248 0.000000 6.753951 2.822776 3.898993 1.475303 8.041634 8.593757 2.577688 5.016215 4.550466 1.547388 6.320011 5.964033 0.000000 7.829088 1.273700 5.364836 1.386647 5.773886 6.510813 4.145524 6.482921 5.430170 3.339294 7.768633 6.925920 2.493359 0.000000 8.598919 2.431400 6.358596 2.467115 4.269326 5.014963 5.163241 7.312428 6.304595 4.658047 8.623918 7.797432 3.849540 1.508591 0.000000 9.174789 2.852403 7.195087 3.719457 3.716258 4.753893 6.166427 8.209989 6.872179 5.591439 9.402956 8.274152 4.975247 2.498557 1.418237 0.000000 9.081708 3.716584 6.844840 2.953636 3.792901 4.192782 5.564625 7.571015 6.966689 5.349906 8.976292 8.477467 4.418280 2.586734 1.424599 2.450446 0.000000 10.109786 4.251528 8.303943 4.900241 2.409933 3.576327 7.296603 9.196310 7.932062 6.879632 10.388684 9.300105 6.251268 3.804575 2.451189 1.405910 2.823152 0.000000 10.028729 4.877358 8.004251 4.347986 2.535028 2.791901 6.796600 8.631867 8.017828 6.686088 10.006007 9.485461 5.817561 3.865946 2.460184 2.834057 1.404200 2.459498 0.000000 10.511507 5.097255 8.672596 5.161063 1.433164 2.306187 7.578428 9.393090 8.457577 7.360009 10.671783 9.865918 6.614097 4.346954 2.839883 2.450452 2.445633 1.420022 1.424331 0.000000 13.333640 8.703124 11.797862 8.547340 2.308523 1.433016 10.756657 12.259121 11.578947 10.777497 13.513053 12.902776 10.021860 7.905964 6.401743 6.007235 5.625170 4.718287 4.224888 3.611260 0.000000 13.957544 9.208676 12.544021 9.363383 2.793672 2.534095 11.572308 13.078888 12.179961 11.513323 14.264031 13.450713 10.827300 8.562980 7.061089 6.397020 6.520114 5.008633 5.170388 4.226773 1.424913 0.000000 14.038692 9.734406 12.508821 9.314570 3.575867 2.406779 11.442575 12.843361 12.398758 11.577470 14.126516 13.724273 10.777683 8.833550 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11.904981 11.772436 12.458671 0.000000 4.822450 5.241803 2.097360 3.465881 9.394577 9.751917 1.109249 2.565893 3.405136 2.166424 3.995409 4.574281 2.776640 4.687069 5.685290 6.833616 5.882609 7.930811 7.127113 8.066643 11.133121 12.049407 11.710564 13.384661 13.086599 13.867960 1.793134 0.000000 3.431031 7.262429 2.122210 5.638602 11.002754 11.301679 2.671290 1.107017 3.391795 4.016416 2.171814 3.856006 5.007667 6.756595 7.632914 8.664745 7.775595 9.668483 8.880321 9.772201 12.607745 13.514011 13.113460 14.791715 14.432794 15.224339 3.182424 2.291142 0.000000 2.764159 7.014864 2.166705 5.516339 9.978455 10.291383 2.781485 1.120202 2.740574 4.269987 2.175681 3.299210 5.299526 6.424290 7.038404 7.909450 7.163599 8.763734 8.098396 8.854109 11.522075 12.354220 12.057092 13.589056 13.325196 14.044813 2.699502 2.941675 1.801714 0.000000 2.775159 5.563412 2.160205 4.880728 8.922023 9.529771 2.786860 2.735807 1.120109 3.593215 3.305905 2.179301 4.824070 5.283794 5.910182 6.414784 6.473221 7.336686 7.392206 7.786629 10.746155 11.336090 11.547549 12.611507 12.805877 13.300164 2.558590 3.723641 3.749389 2.565512 0.000000 3.428411 4.797702 2.129440 4.611069 9.414326 10.166547 2.713053 3.394830 1.104509 2.754958 3.854842 2.164140 4.180511 4.900888 5.881063 6.339087 6.736761 7.485292 7.829218 8.165367 11.446071 11.974951 12.357607 13.309078 13.657817 14.099862 3.015476 3.747423 4.229380 3.758631 1.799640 0.000000 5.408667 4.149150 2.715762 3.459778 9.810466 10.439304 2.162918 4.012263 3.445613 1.106860 4.959610 4.523726 2.171968 4.241141 5.643871 6.545501 6.364990 7.873788 7.725238 8.400048 11.846432 12.576002 12.646199 13.968742 14.036668 14.652372 3.096797 2.509381 4.073971 4.695719 4.185427 3.056774 0.000000 5.287541 2.948990 2.838938 2.746635 8.415052 9.157998 2.201222 4.267523 2.867198 1.104784 5.252522 4.211831 2.158838 3.091284 4.377976 5.068568 5.299975 6.381139 6.569384 7.039633 10.526615 11.142266 11.432733 12.531068 12.794025 13.300541 2.555325 3.099618 4.693156 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2.545321 5.318919 4.722797 3.665053 4.112538 0.000000 2.122588 7.154924 2.753094 6.780745 11.772983 12.462338 4.114532 3.280895 2.176115 4.515539 2.679602 1.111419 6.062431 7.274970 8.302949 8.807951 9.056555 9.926990 10.151832 10.554558 13.719242 14.269829 14.563145 15.572149 15.844853 16.319693 4.706381 4.772194 4.078596 3.991891 3.098440 2.473535 4.310233 4.323196 2.470234 3.666326 1.810324 0.000000 7.483685 2.483050 4.682182 2.083716 8.313350 8.954789 3.513281 5.914166 5.206912 2.171336 7.115088 6.549673 1.103545 2.599591 4.063056 5.035982 4.821398 6.375845 6.207759 6.882828 10.372713 11.103845 11.196935 12.505367 12.592880 13.196348 3.854919 3.754126 5.921786 6.283734 5.573621 4.642956 2.449153 2.487887 7.099958 8.040667 7.169866 6.524260 0.000000 7.072385 3.815743 4.164830 2.103249 8.570457 8.982804 2.804685 5.052355 5.104838 2.195076 6.416712 6.460165 1.107106 3.335700 4.532730 5.786988 4.813303 6.981480 6.196410 7.164671 10.414601 11.326316 11.049508 12.699903 12.459752 13.224878 3.153613 2.545017 4.802599 5.364667 5.405332 4.913888 2.549179 3.086723 6.470729 7.189258 7.253608 6.522346 1.792826 0.000000 7.205364 3.227240 4.617059 1.019848 6.319328 6.693777 3.191360 5.373670 5.125201 3.064777 6.841221 6.649908 2.160790 2.088691 2.616503 3.977366 2.606492 4.955670 3.940414 4.948837 8.118250 9.042348 8.770274 10.405019 10.175781 10.920667 2.642060 3.349496 5.422741 5.201791 4.917688 5.002860 4.032783 3.415888 7.256854 7.521695 7.218441 7.078368 2.971062 2.395977 0.000000 9.057081 2.492265 7.147787 3.992842 4.596553 5.725399 6.238467 8.290690 6.693830 5.485352 9.380084 8.021008 5.022284 2.648208 2.160134 1.094312 3.431595 2.187347 3.927867 3.452445 6.905052 7.143918 8.122392 8.514900 9.353088 9.527947 5.691062 7.007080 8.810138 8.095199 6.338468 6.016122 6.347499 4.798304 9.801493 10.236076 8.015221 8.476871 4.921782 5.959238 4.473856 0.000000 8.940565 4.066949 6.565630 2.684533 4.683722 4.860475 5.197502 7.187326 6.916984 5.095643 8.661092 8.439543 4.048287 2.837198 2.196038 3.450262 1.097004 3.919372 2.155740 3.432029 6.279469 7.309104 6.852855 8.638328 8.263144 9.063056 4.456882 5.318890 7.246862 6.807315 6.493380 6.788801 6.066250 5.273911 9.188424 9.244201 8.882320 8.980242 4.570648 4.204137 2.079273 4.342178 0.000000 10.703025 4.924548 9.064211 5.865179 2.571380 3.871547 8.151491 9.987282 8.552526 7.693476 11.099974 9.843037 7.155706 4.684925 3.452363 2.186954 3.917410 1.094620 3.440336 2.164752 4.754378 4.723316 6.107124 6.050062 7.183979 7.161317 7.365651 8.855546 10.529950 9.551345 7.939777 8.051829 8.660029 7.087826 11.691540 11.820684 9.725691 10.475611 7.209481 7.948686 5.987846 2.550536 5.013391 0.000000 10.571682 5.852603 8.577833 5.037632 2.780265 2.497154 7.351709 9.059883 8.694274 7.385081 10.465951 10.152211 6.476237 4.768687 3.460838 3.927648 2.186368 3.441959 1.093950 2.172752 3.859124 5.026718 4.350249 6.279079 5.760550 6.591706 6.429540 7.557583 9.229504 8.458676 8.033407 8.609294 8.418622 7.382711 11.146676 10.941437 10.418280 10.849805 6.941206 6.702046 4.465476 5.021510 2.502624 4.327745 0.000000 13.554996 8.607809 12.158328 9.000070 2.499641 2.780101 11.224561 12.787493 11.706756 11.072059 13.933359 12.957131 10.437525 8.081176 6.610817 5.769526 6.282747 4.363684 5.029778 3.863691 2.174399 1.094177 3.446524 2.190069 3.934939 3.455637 10.260608 11.780855 13.278802 12.112305 10.891583 11.425424 12.117382 10.614774 14.692946 14.456812 12.803856 13.748392 10.649978 11.025855 8.784592 6.403644 7.181970 3.893971 5.121238 0.000000 13.695097 9.563688 12.087454 8.903183 3.867736 2.566783 10.981144 12.354023 12.096963 11.181751 13.678324 13.445331 10.339516 8.570537 7.153944 7.168425 6.028891 6.099442 4.707186 4.743087 2.165322 3.444521 1.095033 3.922619 2.192905 3.448975 9.969522 11.156966 12.546280 11.567484 11.268655 12.113639 12.237871 11.137303 14.493270 13.983724 13.586012 14.272067 10.812645 10.513244 8.278104 8.194879 6.334568 6.436947 3.874907 4.330859 0.000000 15.756138 11.134081 14.517776 11.457626 4.883194 4.696557 13.614703 15.047496 14.047474 13.545606 16.164253 15.244845 12.910278 10.587521 9.103635 8.297535 8.658605 6.891651 7.327840 6.304146 3.440715 2.171049 3.923762 1.095777 3.445226 2.180881 12.611154 14.138784 15.537976 14.295373 13.171737 13.824019 14.603952 13.104318 16.981418 16.610094 15.043636 16.087637 13.148693 13.451671 11.173625 8.915169 9.473323 6.382870 7.192905 2.528125 5.018395 0.000000 15.882783 11.898092 14.464109 11.387918 5.717214 4.582239 13.419972 14.685042 14.381481 13.641983 15.949508 15.669243 12.837178 10.973806 9.513965 9.335535 8.482651 8.114675 7.117061 6.888307 3.445407 3.936241 2.175807 3.448345 1.095193 2.180834 12.380664 13.627136 14.919820 13.840491 13.492354 14.406329 14.710591 13.539014 16.813735 16.203594 15.722999 16.544897 13.287660 13.039299 10.784904 10.289564 8.852505 8.199695 6.370308 5.030124 2.532743 4.350205 0.000000 16.800775 12.550197 15.531139 12.467113 6.082787 5.352004 14.566624 15.882481 15.231040 14.663070 17.063092 16.461137 13.942075 11.809966 10.302091 9.779686 9.543686 8.413492 8.140736 7.477300 3.923060 3.442728 3.438393 2.183299 2.180484 1.095729 13.521755 14.937571 16.257964 15.052094 14.317417 15.144793 15.741797 14.380827 17.930378 17.390187 16.361477 17.346270 14.290911 14.316147 12.010212 10.571688 10.148839 8.165423 7.669859 4.361020 4.359354 2.508593 2.512851 0.000000 C20H24N4O2 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 0 328.23959999999977 AuxInfo=1/0/N:26,24,25,10,22,23,16,17,18,19,13,7,8,9,11,12,15,21,20,14,4,6,5,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,22.2,23.2,25.1/rA:50OO1NNN2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s7;s1s8;s1s9;s4s10;s2s4;s14;s15;s15;s16;s17;s5s18s19;s6;s21;s21;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3740136 0.0510359 0.0479858 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= 20910 NPrTT= 106648 LenC2= 14475 LenP2D= 44008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 273 274 275 275 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1144.03079806296 -1143.39244898249 0.638349080466 -1144.07995604478 -0.687507062291 -1144.39723780841 -0.317281763624 -1144.39683171426 0.000406094144 -1144.42135103882 -0.024519324556 -1144.42422239656 -0.002871357742 -1144.42464774230 -0.000425345743 -1144.42466690379 -0.000019161486 -1144.42458343274 0.000083471051 -1144.42458485029 -0.000001417554 -1144.42458085636 0.000003993930 -1144.42459047001 -0.000009613642 -1144.42459119064 -0.000000720638 -1144.42459122381 -0.000000033171 -1144.42459122515 -0.000000001333 -1144.42459122533 -0.000000000183 -1144.42459122541 -0.000000000079 -1144.42459123 18 1.138778438627e+03 -6.709260741510e+03 2.404058210472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 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= 560000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 1.53D+03 3.25D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 3.02D+02 3.20D+00. 150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.19D+00 1.04D-01. 150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 8.05D-04 1.99D-03. 98 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.79D-07 4.25D-05. 9 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.30D-11 3.20D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.77D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 709 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.553 95.417 197.863 -4.816 24.380 229.876 808.243 226.632 349.498 16.193 92.185 491.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5724.500S Wed Mar 7 20:50:06 2018 -18.75609 -18.73351 -14.04593 -14.04498 -14.03255 -13.99506 -10.00487 -9.94840 -9.94487 -9.93956 -9.93776 -9.93682 -9.93428 -9.92972 -9.92574 -9.92315 -9.92259 -9.92151 -9.92059 -9.92049 -9.92042 -9.92002 -9.91981 -9.91831 -9.91704 -9.89756 -0.94816 -0.94677 -0.92969 -0.84835 -0.83986 -0.80443 -0.78724 -0.73965 -0.71263 -0.69705 -0.69358 -0.69034 -0.68569 -0.65227 -0.63031 -0.59711 -0.58503 -0.57099 -0.56674 -0.55788 -0.54640 -0.52700 -0.51867 -0.50170 -0.49713 -0.47751 -0.45045 -0.44903 -0.43870 -0.42983 -0.41891 -0.41747 -0.41309 -0.41122 -0.40659 -0.40132 -0.39708 -0.39092 -0.38851 -0.38670 -0.38587 -0.37439 -0.36426 -0.36065 -0.35732 -0.34716 -0.34355 -0.34059 -0.33424 -0.32787 -0.32257 -0.31930 -0.31340 -0.31186 -0.31112 -0.30791 -0.30492 -0.29208 -0.25818 -0.25430 -0.24452 -0.24026 -0.22250 -0.21641 -0.20566 -0.20081 -0.18649 -0.17030 -0.12747 -0.06414 -0.05178 -0.04900 -0.02208 0.01772 0.03948 0.05386 0.07934 0.08040 0.09182 0.09328 0.09555 0.09898 0.10249 0.10544 0.11172 0.12004 0.12227 0.12824 0.12991 0.13278 0.13727 0.14084 0.14197 0.14599 0.14968 0.15026 0.15293 0.15719 0.15959 0.16390 0.16804 0.17719 0.17995 0.18450 0.18885 0.19217 0.19520 0.19891 0.20169 0.20464 0.20855 0.20899 0.21307 0.22632 0.22788 0.23465 0.24772 0.25104 0.25290 0.25847 0.26549 0.26714 0.27015 0.27656 0.28268 0.28364 0.28741 0.30211 0.30497 0.31460 0.31856 0.32061 0.32299 0.32482 0.32798 0.33084 0.33340 0.34078 0.34255 0.34623 0.34819 0.35567 0.35915 0.36350 0.36534 0.36776 0.36978 0.37798 0.37863 0.37985 0.38255 0.38351 0.39040 0.39588 0.39996 0.40102 0.40861 0.41362 0.41557 0.41838 0.42627 0.42768 0.43717 0.44213 0.44982 0.45467 0.46395 0.46558 0.47253 0.47887 0.48885 0.49466 0.50197 0.50778 0.51746 0.53697 0.55279 0.57048 0.58103 0.58431 0.60262 0.60633 0.61012 0.61281 0.62810 0.63086 0.63290 0.64133 0.64514 0.65150 0.67539 0.68144 0.69751 0.71115 0.72871 0.74704 0.75404 0.76843 0.78895 0.82747 0.84392 0.84555 0.85227 0.85833 0.88460 0.89461 0.89900 0.90466 0.91354 0.91559 0.92831 0.93079 0.94340 0.94581 0.96430 0.96953 0.97658 0.98737 0.99684 0.99954 1.01047 1.01498 1.02498 1.03636 1.04434 1.05721 1.07099 1.09808 1.10608 1.11613 1.11757 1.12223 1.13507 1.14268 1.15203 1.15772 1.17322 1.18943 1.19337 1.22434 1.24317 1.24552 1.25362 1.28884 1.30652 1.34275 1.37499 1.45178 1.46642 1.47892 1.48269 1.48989 1.53934 1.54494 1.70934 1.72209 22.26368 22.27302 22.45812 22.49979 22.52454 22.52889 22.54275 22.55361 22.56156 22.58228 22.59193 22.61811 22.62126 22.64957 22.65202 22.65960 22.66211 22.70885 22.75565 22.76651 31.47363 31.48967 31.54123 31.58673 41.52534 41.57010 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 O O N N 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 -0.246586 -0.279180 -0.088549 -0.383178 -0.109330 -0.116912 -0.326631 -0.347437 -0.338223 -0.387432 -0.317258 -0.324416 -0.400587 0.159213 0.285623 -0.345753 -0.328863 -0.348716 -0.308143 0.168177 0.178586 -0.293092 -0.337889 -0.199628 -0.202982 -0.233229 0.179086 0.195345 0.208653 0.189354 0.189599 0.214184 0.220576 0.242599 0.192808 0.213031 0.215654 0.193253 0.259077 0.206544 0.303161 0.279521 0.213397 0.255209 0.275925 0.276927 0.251452 0.231099 0.233156 0.232804 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 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.246586 -0.279180 -0.088549 -0.080016 -0.109330 -0.116912 0.047801 0.050570 0.065561 0.075743 0.088582 0.084492 0.065035 0.159213 0.285623 -0.066232 -0.115466 -0.093507 -0.032218 0.168177 0.178586 -0.016165 -0.086437 0.031471 0.030174 -0.000426 0.00000 -7.84343809e-01 -5.37290944e-01 -1.38917068e+00 4.89552862e+02 9.54171823e+01 1.97863204e+02 -4.81605664e+00 2.43802587e+01 2.29875777e+02 -24.7983 -17.3607 -2.7202 0.0005 0.0007 0.0012 1.5949 7.6996 11.1126 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.7874 2.2645 11.0697 23.1578 35.5316 46.6566 49.7182 63.0941 93.0410 95.4512 121.5890 143.6581 157.9124 189.1157 202.4563 218.2065 234.0321 255.6339 268.5086 306.4718 325.6032 336.6328 358.6706 375.1978 398.6002 405.6749 409.5881 426.5614 457.4856 465.9755 485.9604 508.5825 520.0599 531.7166 551.6584 569.5930 602.9034 608.6687 628.9641 676.2988 684.0172 692.7350 746.6513 764.9058 776.2036 786.2037 789.0616 806.2112 820.8417 839.2925 843.6628 853.8650 877.7518 889.4459 899.8041 909.7198 918.8012 945.0651 984.2074 986.0683 988.8904 998.3526 1001.9073 1003.6874 1004.8909 1014.5778 1025.8267 1044.1040 1050.7288 1069.6529 1075.7842 1084.9151 1095.5672 1107.5683 1109.3282 1130.4362 1136.2316 1146.6684 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