Gaussian 09 GINC-KIMIK2027 CBGUSER 000297953 EM64L-G09RevD.01 21-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 274.21209999999985 0 1 AuxInfo=1/0/N:22,15,21,20,17,19,7,9,18,10,13,8,11,5,14,6,12,16,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s3s12;s2;s1s4s8;s11;s3s13;s14;s17s19;s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s4;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25637.inp" -scrdir="/scratch/" chk=000297953.chk nprocshared=4 mem=7GB #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 000297953 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 19 19 20 21 21 21 22 22 22 16 6 10 15 14 18 37 16 21 40 6 7 11 23 9 24 8 25 26 10 16 27 13 28 29 30 31 12 17 13 14 18 19 32 33 34 20 35 36 20 38 39 22 41 42 43 44 45 1.2213 1.4957 1.4964 1.492 1.4024 1.4252 0.9988 1.3958 1.484 1.012 1.5679 1.5406 1.5104 1.1197 1.5614 1.1233 1.5368 1.1098 1.1055 1.5446 1.53 1.1188 1.4823 1.106 1.1112 1.1136 1.1115 1.405 1.3851 1.4398 1.4235 1.382 1.4129 1.103 1.1 1.1016 1.4241 1.0854 1.073 1.3861 1.083 1.0906 1.5268 1.119 1.113 1.0952 1.0979 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 14 14 18 16 16 21 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 25 7 7 7 10 10 16 6 6 6 13 13 28 2 2 2 8 8 30 5 5 12 11 11 13 9 9 12 3 3 12 2 2 2 32 32 33 1 1 4 11 11 20 3 3 13 14 14 20 17 17 19 4 4 4 22 22 41 21 21 21 43 43 44 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 15 15 18 37 37 21 40 40 7 11 23 11 23 23 5 9 24 9 24 24 8 25 26 25 26 26 10 16 27 16 27 27 13 28 29 28 29 29 8 30 31 30 31 31 12 17 17 13 14 14 12 18 18 12 19 19 32 33 34 33 34 34 4 8 8 20 35 35 13 36 36 20 38 38 19 39 39 22 41 42 41 42 42 43 44 45 44 45 45 112.7443 112.3754 110.6549 108.8556 126.2626 124.8817 121.1614 121.8163 116.5328 111.1316 111.0422 106.7787 109.4102 108.8922 109.5223 106.9581 114.3323 106.6236 114.2798 106.9124 107.2416 109.92 109.747 110.046 110.3024 110.8296 105.9245 110.7399 109.7312 109.2003 108.8216 107.9537 110.3759 109.9186 109.7394 110.0419 111.3823 109.5926 106.0993 108.6115 113.7743 108.5972 109.7578 109.5649 106.4632 115.8691 126.9577 117.1671 128.44 122.7212 108.8357 118.2646 134.8898 106.8454 106.454 133.8976 119.648 108.4801 115.0071 109.4705 108.1988 106.9719 108.4161 120.8508 123.9864 115.1453 120.3081 120.9549 118.737 109.0087 120.8512 130.1401 116.9568 121.235 121.8082 123.1985 117.6572 119.1443 111.3544 108.7969 108.549 110.3386 110.6621 107.0122 112.3851 111.4466 110.7714 107.4489 107.418 107.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 37 37 14 14 37 37 21 21 40 40 16 16 16 40 40 40 7 7 7 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 7 7 23 23 2 2 2 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 16 16 16 27 27 27 7 7 10 10 27 27 6 6 28 28 29 29 5 5 17 17 5 5 12 12 11 11 14 14 11 11 13 13 9 9 12 12 3 3 12 12 11 11 35 35 14 14 38 38 4 4 4 41 41 41 42 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 18 18 18 18 16 16 16 16 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 5 9 24 5 9 24 8 30 31 8 30 31 32 33 34 32 33 34 12 19 12 19 13 36 13 36 1 8 1 8 22 41 42 22 41 42 2 9 24 2 9 24 2 9 24 8 25 26 8 25 26 8 25 26 12 17 12 17 12 17 13 28 29 13 28 29 13 28 29 10 16 27 10 16 27 10 16 27 2 30 31 2 30 31 2 30 31 1 4 1 4 1 4 12 18 12 18 12 18 13 14 13 14 20 35 20 35 9 18 9 18 3 19 3 19 3 36 3 36 20 38 20 38 19 39 19 39 17 39 17 39 43 44 45 43 44 45 43 44 45 -61.9819 65.5847 -176.0889 172.1303 -60.3031 58.0233 62.6102 -59.9458 -178.303 -170.5802 66.8638 -51.4935 -168.166 70.5518 -51.7684 64.8204 -56.4618 -178.782 0.2234 -179.5211 -179.6594 0.5961 -0.1059 179.964 179.7789 -0.1512 -4.1359 177.3237 -175.8298 5.6298 -114.8499 6.9726 123.0894 57.2639 179.0864 -64.7968 57.8557 -69.7418 171.7672 179.8905 52.2931 -66.1979 -60.7711 171.6315 53.1404 -56.047 65.4333 -178.38 -179.0255 -57.5452 58.6415 61.3001 -177.2195 -61.0329 -26.5838 154.3491 96.4478 -82.6193 -144.2662 36.6667 -174.3987 62.7799 -53.6118 -50.6775 -173.4989 70.1094 67.6265 -55.1949 -171.5866 55.4721 175.6251 -63.2713 -65.6754 54.4776 175.5811 177.3397 -62.5073 58.5962 -57.5471 67.4092 -176.0245 -178.2417 -53.2855 63.2808 61.9486 -173.0952 -56.5289 -99.2919 79.1969 22.0216 -159.4896 140.3156 -41.1956 24.6217 -155.593 146.4696 -33.7451 -96.4355 83.3499 1.5975 -179.1116 -179.2403 0.0505 178.924 -1.1352 -0.1325 179.8083 -0.593 179.5658 -179.9627 0.1962 -179.6717 0.1165 -0.2586 179.5296 -179.8586 0.0629 -0.0561 179.8654 179.5256 -0.4063 -0.1924 179.8757 0.0523 -179.9604 -179.8898 0.0975 0.1141 -179.8731 -179.9544 0.0584 -60.9201 59.7578 178.9171 178.1562 -61.1659 57.9933 59.9096 -179.4125 -60.2532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13919 LenP2D= 44117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00396 0.00451 0.00494 0.00506 0.00604 0.00796 0.00905 0.00974 0.01112 0.01412 0.01491 0.01508 0.01640 0.01728 0.01795 0.01914 0.01954 0.01997 0.02044 0.02098 0.02149 0.02462 0.02602 0.03245 0.03452 0.03902 0.04151 0.04188 0.04341 0.04542 0.04773 0.04895 0.05117 0.05228 0.05358 0.05425 0.05527 0.05637 0.05683 0.05791 0.05919 0.06491 0.06758 0.07025 0.07313 0.07904 0.08620 0.08812 0.08965 0.09503 0.09967 0.11413 0.12497 0.12886 0.14563 0.15370 0.15900 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16008 0.16038 0.16045 0.16261 0.17053 0.17972 0.18756 0.20263 0.21889 0.22035 0.22143 0.22908 0.23537 0.23790 0.24140 0.24824 0.24936 0.25177 0.26256 0.26835 0.27193 0.27681 0.29522 0.30037 0.30418 0.30629 0.31310 0.31614 0.31681 0.31904 0.32060 0.32233 0.32299 0.32451 0.32526 0.32628 0.32859 0.33046 0.33097 0.33354 0.33499 0.33528 0.33644 0.33923 0.33989 0.34124 0.34158 0.34465 0.34812 0.35419 0.35816 0.36998 0.37388 0.40378 0.40745 0.41603 0.43242 0.43400 0.45687 0.46359 0.46857 0.47390 0.47986 0.49581 0.82818 RFO step: Lambda=-2.11211154D-08. 1 2 0.00046855 0.00000029 0.00000015 0.00000006 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 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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.40267 2.80776 2.79399 2.78417 2.64903 2.67719 1.92230 2.62385 2.78308 1.93074 2.96439 2.93886 2.87903 2.09584 2.98469 2.09634 2.93599 2.09071 2.09133 2.92814 2.89633 2.09742 2.85126 2.09025 2.09436 2.10859 2.09211 2.66804 2.66241 2.71939 2.69646 2.63284 2.67374 2.08980 2.11253 2.08887 2.70395 2.07300 2.05746 2.67284 2.07036 2.07175 2.91604 2.08537 2.09353 2.09082 2.08590 2.08904 1.99973 2.00048 1.97589 1.91036 2.19430 2.17849 2.14554 2.06658 2.07053 1.92955 1.94381 1.85109 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1.99671 1.91033 1.87575 1.88394 1.88304 2.13578 2.13256 2.01473 2.10476 2.10003 2.07837 1.90346 2.10241 2.27731 2.03801 2.13873 2.10644 2.13909 2.07260 2.07148 1.96718 1.84770 1.90970 1.92888 1.92400 1.88323 1.94814 1.92897 1.92352 1.89024 1.88083 1.89042 -1.03206 1.19994 -3.03178 2.92461 -1.12657 0.92489 1.03662 -1.09276 3.12699 -2.90856 1.24525 -0.81819 -2.91660 1.26043 -0.85489 1.02894 -1.07722 3.09065 0.00320 -3.13255 3.13571 -0.00004 -0.00532 3.14024 -3.13794 0.00763 -0.00639 -3.13161 -3.11311 0.04485 -1.97913 0.13144 2.15673 1.12752 -3.04510 -1.01981 0.97938 -1.25773 2.97905 -3.13109 0.91497 -1.13143 -1.04871 2.99735 0.95095 -0.97342 1.13820 -3.09944 3.13785 -1.03371 1.01183 1.03933 -3.13223 -1.08669 -0.46468 2.68904 1.69921 -1.43026 -2.50868 0.64503 -3.07522 1.07006 -0.95971 -0.89218 -3.03009 1.22333 1.15540 -0.98252 -3.01228 0.94986 3.06861 -1.10377 -1.17623 0.94253 3.05333 3.06677 -1.09766 1.01315 -0.95756 1.22669 -3.02953 -3.07679 -0.89253 1.13443 1.10234 -2.99659 -0.96963 -1.19889 1.92637 0.91900 -2.23892 2.99513 -0.16280 0.44549 -2.69871 2.55667 -0.58753 -1.65861 1.48038 0.02748 -3.13377 -3.12500 -0.00306 3.12288 -0.02439 -0.00654 3.12937 -0.02257 3.12094 3.13653 -0.00315 -3.12514 0.01155 -0.00003 3.13667 -3.13412 0.00298 0.00510 -3.14100 3.12540 -0.01091 -0.00968 3.13720 0.00819 -3.13935 -3.12780 0.00785 0.00020 -3.13545 3.13661 0.00096 -1.05503 1.04984 3.13883 -3.11858 -1.01371 1.07527 1.08431 -3.09401 -1.00503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002883 0.000469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.942063e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 19 19 20 21 21 21 22 22 22 16 6 10 15 14 18 37 16 21 40 6 7 11 23 9 24 8 25 26 10 16 27 13 28 29 30 31 12 17 13 14 18 19 32 33 34 20 35 36 20 38 39 22 41 42 43 44 45 1.2714 1.4858 1.4785 1.4733 1.4018 1.4167 1.0172 1.3885 1.4727 1.0217 1.5687 1.5552 1.5235 1.1091 1.5794 1.1093 1.5537 1.1064 1.1067 1.5495 1.5327 1.1099 1.5088 1.1061 1.1083 1.1158 1.1071 1.4119 1.4089 1.439 1.4269 1.3932 1.4149 1.1059 1.1179 1.1054 1.4309 1.097 1.0888 1.4144 1.0956 1.0963 1.5431 1.1035 1.1078 1.1064 1.1038 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 14 14 18 16 16 21 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 25 7 7 7 10 10 16 6 6 6 13 13 28 2 2 2 8 8 30 5 5 12 11 11 13 9 9 12 3 3 12 2 2 2 32 32 33 1 1 4 11 11 20 3 3 13 14 14 20 17 17 19 4 4 4 22 22 41 21 21 21 43 43 44 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 15 15 18 37 37 21 40 40 7 11 23 11 23 23 5 9 24 9 24 24 8 25 26 25 26 26 10 16 27 16 27 27 13 28 29 28 29 29 8 30 31 30 31 31 12 17 17 13 14 14 12 18 18 12 19 19 32 33 34 33 34 34 4 8 8 20 35 35 13 36 36 20 38 38 19 39 39 22 41 42 41 42 42 43 44 45 44 45 45 114.5764 114.6189 113.21 109.4558 125.7238 124.818 122.9302 118.4066 118.6326 110.5553 111.3721 106.0597 111.4552 107.4695 109.708 108.336 114.2384 106.7183 113.7226 106.7174 106.6002 110.6986 110.5122 109.444 109.0962 110.3207 106.6901 109.9527 110.0746 108.4109 110.0491 107.8348 110.4743 109.4114 109.1462 109.4276 111.696 110.5094 106.5906 110.6478 113.6733 107.8028 108.2152 109.5463 106.8386 116.4126 126.7747 116.8093 127.7514 122.8684 109.3724 118.7216 135.0769 106.2014 105.9092 133.6957 120.3943 109.4761 114.4074 109.4567 107.4698 107.9392 107.8872 122.3705 122.1892 115.4335 120.5944 120.3239 119.0809 109.0603 120.4596 130.4796 116.7692 122.5375 120.6927 122.5603 118.7493 118.6895 112.7062 105.8641 109.4204 110.5219 110.239 107.8971 111.6209 110.5255 110.212 108.3004 107.7597 108.3121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 37 37 14 14 37 37 21 21 40 40 16 16 16 40 40 40 7 7 7 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 7 7 23 23 2 2 2 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 16 16 16 27 27 27 7 7 10 10 27 27 6 6 28 28 29 29 5 5 17 17 5 5 12 12 11 11 14 14 11 11 13 13 9 9 12 12 3 3 12 12 11 11 35 35 14 14 38 38 4 4 4 41 41 41 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 18 18 18 18 16 16 16 16 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 5 9 24 5 9 24 8 30 31 8 30 31 32 33 34 32 33 34 12 19 12 19 13 36 13 36 1 8 1 8 22 41 42 22 41 42 2 9 24 2 9 24 2 9 24 8 25 26 8 25 26 8 25 26 12 17 12 17 12 17 13 28 29 13 28 29 13 28 29 10 16 27 10 16 27 10 16 27 2 30 31 2 30 31 2 30 31 1 4 1 4 1 4 12 18 12 18 12 18 13 14 13 14 20 35 20 35 9 18 9 18 3 19 3 19 3 36 3 36 20 38 20 38 19 39 19 39 17 39 17 39 43 44 45 43 44 45 43 44 -59.1279 68.7524 -173.7075 167.5371 -64.5825 52.9576 59.3924 -62.6092 179.1626 -166.618 71.3803 -46.8478 -167.1019 72.2243 -48.9753 58.9287 -61.7451 177.0553 0.1789 -179.4806 179.6472 -0.0123 -0.3057 179.927 -179.7799 0.4527 -0.3846 -179.4474 -178.3403 2.5969 -113.4616 7.4675 123.5037 64.4897 -174.5812 -58.545 56.1078 -72.0658 170.688 -179.404 52.4224 -64.8238 -60.0968 171.7295 54.4833 -55.7721 65.2097 -177.5801 179.7872 -59.231 57.9792 59.5527 -179.4655 -62.2554 -26.6201 154.075 97.3602 -81.9446 -143.7321 36.963 -176.2023 61.3008 -54.9915 -51.1242 -173.6212 70.0865 66.1899 -56.307 -172.5993 54.4265 175.8244 -63.2352 -67.3907 54.0072 174.9476 175.7182 -62.884 58.0564 -54.8629 70.2874 -173.5806 -176.276 -51.1257 65.0063 63.1559 -171.6938 -55.5619 -68.6443 110.4204 52.696 -128.2393 171.6609 -9.2744 25.5312 -154.6125 146.4927 -33.651 -95.0223 84.834 1.5699 -179.5539 -179.0539 -0.1778 178.9291 -1.393 -0.3733 179.3046 -1.2948 178.8109 179.7058 -0.1885 -179.0519 0.6627 0.0061 179.7207 -179.5714 0.165 0.2974 -179.9663 179.0672 -0.6296 -0.5532 179.75 0.4697 -179.8709 -179.2122 0.4472 0.0093 -179.6503 179.712 0.0525 -60.4413 60.1593 179.8518 -178.6725 -58.0719 61.6205 62.1354 -177.264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:22,15,21,20,17,19,7,9,18,10,13,8,11,5,14,6,12,16,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s3s12;s2;s1s4s8;s11;s3s13;s14;s17s19;s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s4;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.251766 0.000000 7.828218 6.072504 0.000000 2.277698 4.914972 8.382612 0.000000 4.649768 2.462443 4.706586 4.556985 0.000000 4.834544 1.495732 4.635696 5.362505 1.567915 0.000000 3.324491 2.911293 5.412199 3.159668 1.540602 2.563878 0.000000 2.433359 2.469840 6.687745 2.470569 2.519664 2.963149 1.536843 0.000000 4.990285 2.569023 3.756887 5.986351 2.628653 1.561438 3.212745 3.773186 0.000000 2.786976 1.496370 6.617377 3.750403 2.935657 2.491380 2.535514 1.544576 3.113022 0.000000 5.718633 3.814712 3.611529 5.542673 1.510351 2.537732 2.490216 3.849415 3.022190 4.324763 0.000000 6.173538 4.222110 2.263605 6.430662 2.471234 2.765374 3.326756 4.637912 2.508281 4.774858 1.405011 0.000000 5.946746 3.844119 2.285616 6.700414 2.968322 2.492476 3.694139 4.702587 1.482323 4.399597 2.561681 1.439764 0.000000 7.376065 5.630378 1.402405 7.573471 3.816320 4.156369 4.579683 5.979213 3.715404 6.175752 2.482450 1.423479 2.328644 0.000000 5.138495 1.491990 6.651877 6.151605 3.821969 2.482394 4.346731 3.801592 3.051372 2.457677 5.010207 5.139408 4.431524 6.466894 0.000000 1.221270 3.813462 7.577937 1.395762 3.870279 4.344551 2.508047 1.529959 4.829599 2.500259 4.996462 5.692599 5.710625 6.930330 4.953841 0.000000 6.603245 5.011878 4.175106 6.002439 2.591394 3.838234 3.327894 4.722393 4.399421 5.472567 1.385133 2.381134 3.764212 2.807124 6.263692 5.754554 0.000000 7.039108 5.142746 1.425194 7.906864 4.308223 3.830031 4.973142 6.023825 2.645485 5.676291 3.638125 2.266265 1.381969 2.299960 5.533152 6.920423 4.605931 0.000000 8.100433 6.528615 2.590530 7.927205 4.387174 5.089757 5.107154 6.595000 4.942361 7.052175 2.882251 2.452022 3.661267 1.412910 7.509109 7.512190 2.471995 3.698998 0.000000 7.728638 6.232687 3.758506 7.200448 3.873834 4.920395 4.561728 6.031068 5.169799 6.718452 2.436708 2.745390 4.168207 2.386000 7.382978 6.968935 1.424096 4.607600 1.386056 0.000000 2.799961 6.266663 9.506694 1.484033 5.983885 6.751414 4.522801 3.868059 7.223362 4.975958 6.878497 7.688801 7.915903 8.751877 7.405228 2.508815 7.276908 9.039898 9.077150 8.380831 0.000000 3.859953 7.014708 10.845050 2.486684 6.976760 7.706066 5.636453 4.744096 8.353174 5.767823 7.995444 8.916509 9.154944 10.039363 8.067210 3.536372 8.346231 10.347041 10.327042 9.526064 1.526799 0.000000 5.138214 2.667414 5.573078 4.681802 1.119688 2.173855 2.178123 2.762066 3.551244 3.298476 2.159889 3.334018 3.941653 4.576515 4.013253 4.192097 2.801541 5.258734 4.933308 4.184061 6.156635 6.950935 0.000000 5.921019 2.111960 4.666529 6.324480 2.178283 1.123310 3.504278 3.925194 2.177080 3.430135 2.803257 2.963755 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2.877530 2.674948 5.875402 5.418248 7.184126 7.015985 5.038439 5.744629 4.016980 3.849173 2.688010 3.855959 3.076627 3.285105 2.254270 0.000000 3.311276 2.100616 7.774052 3.618033 3.929205 3.422587 3.500326 2.185063 4.139155 1.107098 5.400536 5.930146 5.521752 7.347252 2.596328 2.805673 6.507418 6.797334 8.214166 7.815712 4.785498 5.118155 4.043359 4.188991 3.852219 4.348431 2.462706 4.376577 3.814721 1.785051 0.000000 5.540949 2.116626 7.804333 5.886884 4.560580 3.422499 4.913204 4.049076 4.169745 2.711163 5.890917 6.197404 5.576425 7.558301 1.105877 5.079337 7.082023 6.717432 8.540595 8.298326 7.119125 7.344578 4.533787 3.602152 5.304386 5.871517 4.086051 3.897386 4.358012 3.257934 2.369269 0.000000 5.388325 2.186679 6.591397 6.386304 4.370916 2.923231 4.764901 4.293581 2.964574 2.813037 5.443282 5.350553 4.398542 6.616142 1.117905 5.269983 6.793557 5.352547 7.787556 7.828056 7.574504 8.027622 4.747306 3.206993 4.806798 5.851020 4.732436 2.396439 3.136396 2.783553 2.982780 1.793024 0.000000 6.342012 2.116006 6.581506 6.838841 4.047065 2.667694 4.912478 4.590759 3.368965 3.411503 5.064636 5.170127 4.531620 6.408228 1.105380 5.895044 6.261104 5.555494 7.415083 7.316734 8.189823 8.662305 4.079122 2.355166 5.271999 5.883488 4.673257 2.951280 3.988494 3.870745 3.615615 1.788255 1.797404 0.000000 6.448375 5.264259 5.284434 6.154187 2.887917 4.313930 3.487758 4.722648 5.147349 5.654585 2.179215 3.410021 4.716940 3.918606 6.570080 5.728257 1.096987 5.665214 3.471712 2.185544 7.357865 8.600178 2.724671 4.425979 4.086514 3.000710 4.606675 6.116477 5.513455 6.156400 6.535557 7.233177 7.205639 6.573821 0.000000 7.406683 5.707693 2.180894 8.995897 5.233185 4.548331 5.880433 6.825388 3.177240 6.288883 4.690060 3.337966 2.257427 3.322749 5.928971 7.681508 5.711522 1.088759 4.685370 5.696198 10.076038 11.183396 6.175407 4.625491 5.280484 6.615321 7.586515 3.121956 3.579612 5.800518 7.239189 7.012901 5.472267 5.860964 6.745395 0.000000 8.537017 7.091132 1.017236 9.824605 5.728461 5.667986 6.470417 7.787517 4.735132 7.703276 4.558359 3.244803 3.262780 2.159866 7.653102 8.666163 4.973650 2.165068 2.979718 4.331566 10.899932 12.193455 6.559507 5.617544 5.976826 6.844308 8.417127 5.098534 5.204559 7.400886 8.765786 8.749138 7.475951 7.477762 6.066746 2.551553 0.000000 8.839014 7.643613 2.973929 9.517978 5.523150 6.192305 6.261175 7.774861 5.939808 8.213260 4.004565 3.474628 4.545283 2.206733 8.586276 8.667655 3.484563 4.292620 1.095588 2.186962 10.588739 11.984626 6.045216 6.109770 6.090014 6.168891 8.138927 6.670244 6.418321 8.214755 9.293452 9.584432 8.770063 8.399770 4.366662 5.154770 2.991407 0.000000 8.256840 7.209456 4.721397 8.326319 4.797989 5.956985 5.443735 6.889978 6.299869 7.688080 3.447160 3.870210 5.293226 3.405349 8.386405 7.784469 2.181359 5.678166 2.165939 1.096323 9.404304 10.768187 4.945673 5.921166 5.651292 5.005662 6.971092 7.210633 6.734158 7.968001 8.679554 9.215318 8.848026 8.259356 2.491374 6.724255 5.139471 2.500013 0.000000 3.227913 4.793305 9.084884 1.021701 4.714392 5.455191 3.594901 2.579353 6.403498 3.785267 5.901527 6.964071 7.261505 8.201491 5.948944 2.078820 6.330657 8.586539 8.529844 7.660227 2.157526 2.876501 4.505129 6.262775 4.242787 3.408079 2.188880 7.144166 5.977774 4.386441 3.733917 5.806935 6.532983 6.724633 5.856573 9.329491 10.058927 9.556877 8.163218 0.000000 2.369960 6.323496 9.707861 2.067672 6.312950 6.872710 4.810415 4.051568 7.203493 4.924414 7.281435 7.973916 8.020638 9.077457 7.344216 2.535474 7.841322 9.128202 9.542970 8.949516 1.103529 2.189264 6.581581 7.910191 4.758786 4.709967 4.462777 7.915828 6.372426 4.833563 4.923117 7.292157 7.503893 8.324802 7.633904 9.689093 10.586340 10.476966 9.517953 2.991973 0.000000 3.661041 6.913750 10.294297 2.116902 6.549641 7.404448 5.126995 4.477828 8.014965 5.684475 7.454245 8.390402 8.713259 9.451126 8.075444 3.245415 7.731087 9.892944 9.680825 8.858120 1.107847 2.188896 6.577172 8.341167 5.367931 4.692928 4.509685 8.828961 7.346093 5.890809 5.691580 7.987458 8.450518 8.948352 7.288295 10.595994 11.184481 10.599828 9.251133 2.519933 1.787875 0.000000 4.648622 6.992140 11.652706 2.805658 7.398042 7.921860 6.213939 5.012957 8.743349 5.798550 8.629106 9.611786 9.752918 10.859434 7.840268 4.027117 9.079889 11.043991 11.231466 10.382829 2.205333 1.106416 7.202780 8.750361 6.659437 6.076015 4.733242 9.343770 8.164489 6.209879 5.324106 7.404828 8.301353 8.730255 8.581849 11.676549 12.616872 12.242779 10.850302 2.765342 3.117067 2.566451 0.000000 3.720846 6.452726 11.151571 2.785642 7.217449 7.461922 5.975383 4.667475 8.032654 5.095677 8.501203 9.268995 9.159988 10.549923 7.133780 3.498383 9.191295 10.381422 11.124512 10.473855 2.189519 1.103809 7.240781 8.379008 6.190825 6.102699 4.728174 8.516774 7.321868 5.248211 4.543713 6.704538 7.379629 8.139877 8.895667 10.876894 12.101218 12.145726 11.089639 3.230074 2.524902 3.106012 1.791510 0.000000 4.621681 7.893700 12.077072 3.458102 8.241029 8.737334 6.869619 5.794963 9.291340 6.531252 9.372374 10.207850 10.260077 11.387880 8.732218 4.466166 9.866985 11.449187 11.807060 11.073768 2.186773 1.105474 8.256249 9.683126 7.050241 6.734865 5.824515 9.898097 8.537817 6.653476 6.140166 8.378130 8.999241 9.715588 9.479360 12.004742 12.992568 12.772648 11.565666 3.879569 2.543618 2.515618 1.786726 1.790878 0.000000 0.5036513 0.1508849 0.1323504 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13805 LenP2D= 43699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 258 258 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.545784042074 -937.559578138669 -0.013794096595 -937.828775805826 -0.269197667157 -937.733258606568 0.095517199258 -937.942756134430 -0.209497527862 -937.954838826852 -0.012082692422 -937.956650806275 -0.001811979423 -937.956837149213 -0.000186342938 -937.956845843556 -0.000008694342 -937.956936822754 -0.000090979199 -937.956937083875 -0.000000261121 -937.956937743416 -0.000000659541 -937.956938160070 -0.000000416654 -937.956938235472 -0.000000075402 -937.956938241343 -0.000000005871 -937.956938241688 -0.000000000344 -937.956938241687 0.000000000001 -937.956938241682 0.000000000005 -937.956938242 18 9.337764388297e+02 -5.797858676477e+03 2.118844219958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.54788566e-01 -4.18815270e-01 3.90429273e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009295396 0.024688949 -0.064113521 0.000878199 0.010149799 -0.011668865 -0.019560677 0.007881496 0.005869863 -0.008645242 0.000337844 -0.013665173 0.003859869 0.000884965 0.007707991 -0.004329473 0.002962842 0.011547349 0.000552044 -0.001629997 -0.001091147 -0.009233491 0.004699687 -0.001412540 -0.007694659 0.007833396 -0.008223989 0.001663510 0.001132760 0.010137327 -0.001446149 0.012610256 -0.004620572 0.008999590 0.001383271 -0.006996327 0.002741696 -0.008435223 0.006372964 -0.000002674 0.001657472 -0.001828002 -0.005008136 -0.005559311 0.013401857 0.004317998 -0.025947838 0.059699167 0.003881433 -0.009322845 0.005235688 0.005975186 -0.010711379 0.005747368 0.011286202 0.008142140 -0.014802053 -0.010326560 -0.009532487 0.014271095 0.007746862 -0.002954518 -0.005608515 -0.005931128 0.001972650 -0.000556684 0.000250751 0.000364060 -0.007135413 -0.005122885 -0.003696870 -0.005489175 -0.001106519 0.000905882 0.000881312 0.000416043 -0.000239196 0.001160713 0.002426263 -0.001228683 -0.005511418 -0.000831615 0.000500628 0.000531665 -0.000531630 0.001333003 0.001692093 -0.000141286 -0.000474646 0.000708893 0.003817585 -0.001315646 0.000731615 -0.001811728 0.001000939 -0.000964570 0.001512133 0.000926789 -0.008855303 0.002660537 -0.000093596 0.001074948 -0.005135393 -0.001668930 0.005577712 0.004614414 0.006324655 -0.008187922 0.015247558 -0.004545861 -0.005920295 0.006948707 -0.005709185 0.000497753 0.001690707 -0.003465721 0.002007514 0.004315665 0.000203430 0.007985935 0.004370417 -0.001067665 0.011001424 -0.001818209 0.002176001 -0.000162832 0.000872081 -0.003650861 0.006627717 0.000807734 0.004764442 -0.000421484 -0.003880334 -0.003586895 -0.003234165 0.064113521 0.010125112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.967712527432 -937.967736152005 -0.000023624573 -937.967735457733 0.000000694272 -937.967736302531 -0.000000844798 -937.967736318064 -0.000000015532 -937.967736323534 -0.000000005471 -937.967736324433 -0.000000000898 -937.967736324430 0.000000000002 -937.967736324493 -0.000000000063 -937.967736324 9 9.332157327300e+02 -5.764782852064e+03 2.102676543138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.720852 -14.034954 -14.021034 -13.981368 -9.989219 -9.930014 -9.928101 -9.923044 -9.922364 -9.911795 -9.906827 -9.906315 -9.899557 -9.897451 -9.897335 -9.893269 -9.890896 -9.890586 -9.890181 -9.889880 -9.886307 -9.883520 -0.933502 -0.885985 -0.836433 -0.835248 -0.765334 -0.728877 -0.723036 -0.691998 -0.677098 -0.662645 -0.650380 -0.622932 -0.609480 -0.585844 -0.569395 -0.548836 -0.538446 -0.530453 -0.524934 -0.499448 -0.471013 -0.465230 -0.446295 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-0.00592 -0.01000 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13251 0.85920 0.97186 0.85314 1.23372 1.11479 1.03149 0.44877 0.41659 0.21472 1.15932 0.83094 0.82098 0.76142 0.92334 0.90246 1.20365 0.06092 0.03956 0.36852 1.15913 0.83117 0.82572 0.72465 1.01625 1.03779 1.06182 0.20205 0.25320 0.29320 1.15919 0.83114 0.82715 0.70586 1.01944 1.11073 0.97240 0.21101 0.37613 0.15604 1.17429 0.81395 0.71590 0.66012 0.86730 0.85663 0.90652 0.02222 0.02136 0.19003 1.17442 0.81401 0.72546 0.62980 0.81451 0.86993 0.88089 0.05344 0.09260 0.11601 1.17431 0.81410 0.72225 0.65345 0.83889 0.89235 0.92262 0.07737 0.19646 0.22184 1.17429 0.81399 0.72321 0.60554 0.87207 0.86867 0.89322 0.09885 0.03454 0.07643 1.17422 0.81411 0.71715 0.68242 0.87830 0.91482 0.88983 0.18881 0.21502 0.13712 1.17432 0.81414 0.72830 0.66136 0.85994 0.86755 0.90578 0.13698 0.09968 0.21419 1.17435 0.81377 0.75270 0.40309 0.88353 0.86316 0.85014 -0.17727 -0.01696 -0.03871 1.17424 0.81367 0.74400 0.51467 0.90003 0.87656 0.87687 0.02292 0.10450 0.17474 1.17426 0.81387 0.74505 0.38127 0.89221 0.87034 0.86252 -0.11363 -0.01056 0.01282 1.17430 0.81391 0.75861 0.30998 0.88603 0.88874 0.82595 0.03801 0.01338 0.06246 1.17428 0.81432 0.73382 0.69425 0.94734 0.79565 0.93581 0.24004 0.09425 0.21947 1.17457 0.81393 0.78658 0.28392 0.83608 0.76813 0.86480 0.10988 0.13172 0.03625 1.17435 0.81406 0.74498 0.57242 0.89226 0.86683 0.86527 0.18857 0.15099 0.23798 1.17433 0.81417 0.74651 0.54582 0.86730 0.83303 0.89766 0.13212 0.19209 0.24126 1.17433 0.81417 0.74396 0.54646 0.91187 0.86347 0.85412 0.17158 0.14352 0.15000 1.17441 0.81417 0.75314 0.51664 0.88323 0.86849 0.84729 0.01698 0.17933 0.15040 1.17430 0.81434 0.73185 0.61607 0.81553 0.88625 0.93558 0.03910 0.13443 0.18852 1.17426 0.81438 0.72720 0.67459 0.87229 0.91491 0.91679 0.13481 0.21663 0.21109 0.51345 0.25797 0.51746 0.24332 0.51146 0.22743 0.51497 0.26129 0.51537 0.27676 0.51377 0.26411 0.51193 0.24774 0.51048 0.26090 0.51656 0.27602 0.51331 0.26430 0.51132 0.29249 0.51324 0.26293 0.51674 0.25109 0.51525 0.22122 0.49509 0.20402 0.51507 0.25936 0.51662 0.27059 0.49775 0.20842 0.50671 0.23509 0.51460 0.27207 0.51071 0.28761 0.50918 0.25571 0.50895 0.27261 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.276799 -0.071119 -0.404990 -0.369101 -0.228314 -0.171071 -0.513612 -0.160816 -0.611798 -0.462230 0.492187 -0.202211 0.371844 0.228624 -0.649226 0.194135 -0.507703 -0.444288 -0.373492 -0.204078 -0.335967 -0.656954 0.228587 0.239217 0.261112 0.223736 0.207874 0.222118 0.240326 0.228617 0.207420 0.222389 0.196189 0.223838 0.232174 0.263531 0.300886 0.225566 0.212798 0.293827 0.258199 0.213336 0.201688 0.235111 0.218436 0.00000 4.64773335e-02 1.21114167e-01 6.57656090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1181 0.3078 1.6716 1.7038 -100.0772 -124.4828 -135.5815 4.1144 -19.1163 -6.5651 19.9700 -4.4357 -15.5343 4.1144 -19.1163 -6.5651 60.9469 -0.9001 21.8661 3.3430 -54.5465 -21.0899 35.0221 -6.9897 7.9484 -4.1945 -6949.3487 -2093.4526 -948.5760 26.5400 -557.5563 -55.0009 93.5836 -297.3550 79.1213 -1622.5591 -1506.9993 -486.5759 6.4717 -40.7999 4.9179 0 -937.9677363 3.823E-9 1.28E-5 14.8472028,-3.2978003,-11.5494024,3.0589895,-14.2125169,-4.8810062 C01 [X(C18H23N3O1)] 0.0464773 0.1211142 0.6576561 @ 0.000013230 0.000010622 -0.000028119 -0.000007635 -0.000000659 0.000041085 0.000002989 0.000007034 0.000006052 -0.000004674 0.000012755 0.000001673 0.000013895 0.000005276 0.000012092 0.000034864 -0.000014919 -0.000032948 -0.000059469 0.000014357 -0.000010955 0.000040445 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-0.000003832 -0.000002125 0.000000336 0.000003825 0.000000864 0.000005534 0.000000844 -0.000007491 0.000000530 -0.000002493 -0.000007954 0.000003437 -0.000000693 -0.000005773 -0.000001176 0.000011303 -0.000014033 -0.000009414 -0.000003375 0.000005088 -0.000004129 -0.000006912 0.000005605 0.000006211 0.000003745 0.000004323 -0.000008786 0.000003071 0.000004200 -0.000005985 0.000001160 0.000005215 -0.000012357 274.21209999999985 AuxInfo=1/0/N:22,15,21,20,17,19,7,9,18,10,13,8,11,5,14,6,12,16,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s3s12;s2;s1s4s8;s11;s3s13;s14;s17s19;s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s4;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000297953 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:22,15,21,20,17,19,7,9,18,10,13,8,11,5,14,6,12,16,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s3s12;s2;s1s4s8;s11;s3s13;s14;s17s19;s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s4;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26396.inp" -scrdir="/scratch/" chk=000297953-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 000297953 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000076 0.125485 0.025781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758548e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.9228362257 266 620 266 80 80 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 45 45 45 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 0 274.21209999999985 AuxInfo=1/0/N:22,15,21,20,17,19,7,9,18,10,13,8,11,5,14,6,12,16,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s3s12;s2;s1s4s8;s11;s3s13;s14;s17s19;s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s4;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.363627 0.000000 7.636859 6.095370 0.000000 2.331259 4.828529 8.870034 0.000000 4.519581 2.476866 4.724463 4.802478 0.000000 4.793224 1.485803 4.666026 5.454964 1.568690 0.000000 3.109534 2.913175 5.490870 3.473646 1.555179 2.567587 0.000000 2.458017 2.490514 6.789128 2.470795 2.557434 2.986266 1.553656 0.000000 4.909871 2.574692 3.785836 6.172239 2.636086 1.579431 3.236954 3.829911 0.000000 2.981997 1.478515 6.708028 3.609301 2.949648 2.494179 2.541226 1.549504 3.168007 0.000000 5.522901 3.836478 3.614349 5.949531 1.523515 2.554168 2.544203 3.915157 3.035685 4.367812 0.000000 5.988011 4.254290 2.257810 6.865365 2.495623 2.801093 3.400507 4.730451 2.536569 4.851859 1.411866 0.000000 5.809620 3.866375 2.288519 7.046499 2.979438 2.520947 3.750876 4.789700 1.508821 4.481949 2.559688 1.439040 0.000000 7.164175 5.664576 1.401806 8.087273 3.843311 4.195616 4.663916 6.080487 3.752482 6.262310 2.493214 1.426905 2.338618 0.000000 5.364932 1.473321 6.717015 5.965630 3.824918 2.490408 4.355356 3.813785 3.124678 2.464478 5.028292 5.192813 4.505332 6.524709 0.000000 1.271440 3.834523 7.711420 1.388482 3.908963 4.371770 2.529351 1.532671 4.894464 2.525545 5.072443 5.801998 5.816992 7.057154 4.984132 0.000000 6.388411 5.052904 4.188674 6.488763 2.622232 3.874071 3.395553 4.795866 4.437303 5.526400 1.408885 2.402629 3.783126 2.822321 6.288349 5.839871 0.000000 6.906689 5.173571 1.416709 8.315329 4.330031 3.867417 5.050148 6.131597 2.682260 5.780430 3.642854 2.265115 1.393236 2.301105 5.622832 7.057491 4.624873 0.000000 7.865572 6.574231 2.589847 8.505604 4.427603 5.137511 5.202055 6.701672 4.985254 7.139804 2.909237 2.465941 3.675721 1.414881 7.561899 7.643396 2.495262 3.700367 0.000000 7.491101 6.281715 3.782045 7.758978 3.912745 4.969219 4.645206 6.121242 5.221205 6.791798 2.466656 2.774077 4.197599 2.409382 7.424823 7.077331 1.430870 4.633128 1.414407 0.000000 2.874400 6.200543 9.983606 1.472741 6.182536 6.832465 4.759676 3.869465 7.398849 4.880548 7.231710 8.087320 8.243821 9.238696 7.258164 2.513982 7.703835 9.442092 9.623697 8.893550 0.000000 3.913211 6.849472 11.252282 2.510897 7.259050 7.728543 5.950130 4.790302 8.367446 5.524149 8.452743 9.319049 9.372333 10.544948 7.700795 3.560324 8.987345 10.605532 10.988392 10.243726 1.543103 0.000000 5.044979 2.667499 5.576709 4.827213 1.109070 2.157176 2.164298 2.759247 3.547059 3.267952 2.165815 3.346119 3.939345 4.591476 3.971768 4.192702 2.827318 5.264777 4.967144 4.216265 6.264657 7.231420 0.000000 5.883108 2.094403 4.664214 6.381604 2.166230 1.109334 3.496595 3.931018 2.174018 3.410595 2.797751 2.968583 2.771873 4.210876 2.656743 5.387727 3.973284 3.957096 5.100585 4.965462 7.799499 8.645891 2.401111 0.000000 2.808791 3.347509 5.036879 3.867399 2.201911 2.858853 1.106356 2.182331 2.943971 2.831698 2.798493 3.229092 3.363300 4.398389 4.650942 2.712604 3.756272 4.530213 5.085771 4.783214 4.959431 6.220386 3.092655 3.877943 0.000000 3.485507 3.910181 5.913014 3.382606 2.188419 3.525875 1.106683 2.198363 4.226378 3.506835 2.772181 3.833235 4.489572 4.909195 5.376916 2.803398 3.154462 5.708130 5.157412 4.380774 4.564670 5.874431 2.504435 4.325691 1.775399 0.000000 3.347193 2.742674 7.409039 2.533030 2.804840 3.370046 2.176000 1.109905 4.534688 2.164789 4.206439 5.232531 5.453481 6.575163 4.021908 2.184268 4.897644 6.834750 7.057123 6.302430 4.003431 4.761616 2.545740 4.098909 3.087211 2.503376 0.000000 5.585026 2.842783 4.246077 6.913390 3.571983 2.205464 4.228962 4.574689 1.106113 3.589314 4.016266 3.408827 2.175769 4.475383 2.828842 5.624802 5.402034 2.962315 5.779264 6.127262 8.126540 8.967169 4.341475 2.468458 3.963157 5.261525 5.233085 0.000000 4.028231 2.801207 4.289402 5.587666 2.963866 2.210741 2.994246 3.463496 1.108290 2.838057 3.497397 3.098493 2.162545 4.276048 3.449305 4.235119 4.861285 3.190107 5.474112 5.676377 6.689535 7.676292 3.952659 3.091366 2.417223 4.002074 4.368428 1.775346 0.000000 2.616770 2.180799 6.448379 3.960971 3.422476 2.841480 2.847706 2.174149 2.917403 1.115820 4.632664 4.844207 4.249993 6.185903 2.877530 2.674948 5.875402 5.418249 7.184126 7.015986 5.038439 5.744629 4.016980 3.849173 2.688011 3.855959 3.076627 3.285105 2.254271 0.000000 3.311276 2.100617 7.774052 3.618033 3.929205 3.422587 3.500326 2.185064 4.139155 1.107098 5.400536 5.930146 5.521752 7.347252 2.596328 2.805674 6.507418 6.797334 8.214167 7.815713 4.785498 5.118155 4.043359 4.188991 3.852220 4.348431 2.462707 4.376577 3.814721 1.785050 0.000000 5.540950 2.116627 7.804333 5.886884 4.560580 3.422499 4.913204 4.049077 4.169746 2.711163 5.890917 6.197404 5.576426 7.558301 1.105877 5.079337 7.082023 6.717432 8.540596 8.298327 7.119125 7.344579 4.533787 3.602152 5.304387 5.871517 4.086052 3.897386 4.358013 3.257934 2.369270 0.000000 5.388325 2.186679 6.591397 6.386303 4.370916 2.923231 4.764900 4.293580 2.964574 2.813036 5.443281 5.350552 4.398541 6.616141 1.117906 5.269983 6.793556 5.352547 7.787556 7.828056 7.574504 8.027621 4.747305 3.206993 4.806798 5.851020 4.732437 2.396439 3.136396 2.783553 2.982780 1.793025 0.000000 6.342013 2.116006 6.581507 6.838841 4.047066 2.667694 4.912478 4.590760 3.368965 3.411503 5.064636 5.170128 4.531620 6.408228 1.105380 5.895044 6.261104 5.555494 7.415084 7.316735 8.189824 8.662306 4.079122 2.355167 5.271999 5.883488 4.673257 2.951280 3.988494 3.870745 3.615615 1.788255 1.797404 0.000000 6.448375 5.264259 5.284433 6.154187 2.887917 4.313930 3.487759 4.722648 5.147349 5.654586 2.179215 3.410021 4.716940 3.918605 6.570081 5.728256 1.096987 5.665213 3.471712 2.185544 7.357866 8.600178 2.724672 4.425980 4.086514 3.000711 4.606675 6.116477 5.513455 6.156401 6.535558 7.233178 7.205639 6.573822 0.000000 7.406683 5.707693 2.180894 8.995897 5.233185 4.548331 5.880433 6.825388 3.177240 6.288884 4.690061 3.337966 2.257426 3.322748 5.928972 7.681508 5.711521 1.088759 4.685370 5.696198 10.076038 11.183395 6.175407 4.625491 5.280483 6.615321 7.586515 3.121956 3.579612 5.800518 7.239189 7.012902 5.472267 5.860964 6.745395 0.000000 8.537018 7.091132 1.017237 9.824605 5.728461 5.667987 6.470418 7.787518 4.735132 7.703276 4.558360 3.244804 3.262781 2.159866 7.653103 8.666163 4.973650 2.165068 2.979718 4.331566 10.899932 12.193455 6.559508 5.617544 5.976826 6.844309 8.417128 5.098534 5.204559 7.400887 8.765787 8.749139 7.475951 7.477763 6.066746 2.551553 0.000000 8.839015 7.643613 2.973929 9.517978 5.523150 6.192305 6.261176 7.774861 5.939808 8.213260 4.004566 3.474628 4.545284 2.206734 8.586276 8.667654 3.484563 4.292620 1.095588 2.186962 10.588739 11.984625 6.045216 6.109770 6.090014 6.168892 8.138927 6.670245 6.418321 8.214756 9.293453 9.584433 8.770063 8.399771 4.366661 5.154770 2.991407 0.000000 8.256840 7.209455 4.721396 8.326320 4.797989 5.956984 5.443736 6.889978 6.299868 7.688081 3.447160 3.870210 5.293227 3.405350 8.386405 7.784469 2.181360 5.678166 2.165939 1.096323 9.404304 10.768187 4.945673 5.921166 5.651292 5.005662 6.971092 7.210633 6.734158 7.968002 8.679554 9.215319 8.848026 8.259356 2.491374 6.724255 5.139471 2.500013 0.000000 3.227913 4.793305 9.084883 1.021701 4.714392 5.455191 3.594901 2.579353 6.403497 3.785267 5.901526 6.964071 7.261505 8.201491 5.948944 2.078820 6.330656 8.586539 8.529844 7.660227 2.157526 2.876501 4.505129 6.262776 4.242787 3.408078 2.188880 7.144166 5.977774 4.386441 3.733917 5.806936 6.532982 6.724633 5.856573 9.329491 10.058927 9.556876 8.163217 0.000000 2.369960 6.323496 9.707861 2.067672 6.312951 6.872710 4.810415 4.051568 7.203493 4.924414 7.281435 7.973916 8.020638 9.077458 7.344217 2.535475 7.841323 9.128203 9.542971 8.949517 1.103529 2.189263 6.581581 7.910192 4.758786 4.709967 4.462778 7.915828 6.372427 4.833563 4.923117 7.292157 7.503892 8.324802 7.633904 9.689093 10.586341 10.476967 9.517954 2.991973 0.000000 3.661041 6.913750 10.294297 2.116903 6.549641 7.404448 5.126995 4.477828 8.014966 5.684475 7.454246 8.390401 8.713260 9.451126 8.075444 3.245416 7.731087 9.892945 9.680826 8.858121 1.107847 2.188896 6.577173 8.341167 5.367932 4.692928 4.509685 8.828961 7.346093 5.890810 5.691581 7.987459 8.450518 8.948352 7.288295 10.595994 11.184481 10.599828 9.251133 2.519933 1.787875 0.000000 4.648622 6.992139 11.652705 2.805657 7.398042 7.921860 6.213938 5.012956 8.743349 5.798549 8.629105 9.611785 9.752918 10.859434 7.840268 4.027117 9.079889 11.043991 11.231466 10.382829 2.205333 1.106417 7.202779 8.750361 6.659437 6.076014 4.733242 9.343770 8.164489 6.209879 5.324106 7.404828 8.301353 8.730255 8.581849 11.676549 12.616872 12.242779 10.850302 2.765342 3.117067 2.566451 0.000000 3.720845 6.452726 11.151570 2.785642 7.217449 7.461921 5.975382 4.667475 8.032654 5.095677 8.501203 9.268994 9.159988 10.549923 7.133781 3.498383 9.191295 10.381422 11.124512 10.473855 2.189519 1.103809 7.240781 8.379008 6.190825 6.102698 4.728174 8.516773 7.321868 5.248210 4.543713 6.704538 7.379629 8.139877 8.895667 10.876894 12.101218 12.145726 11.089639 3.230074 2.524901 3.106012 1.791510 0.000000 4.621680 7.893700 12.077072 3.458102 8.241029 8.737334 6.869618 5.794963 9.291340 6.531252 9.372374 10.207849 10.260077 11.387880 8.732219 4.466166 9.866985 11.449187 11.807060 11.073768 2.186773 1.105474 8.256249 9.683127 7.050241 6.734864 5.824515 9.898097 8.537817 6.653476 6.140166 8.378130 8.999241 9.715588 9.479360 12.004742 12.992568 12.772648 11.565666 3.879569 2.543617 2.515617 1.786726 1.790878 0.000000 C18H23N3O 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 0 274.21209999999985 AuxInfo=1/0/N:22,15,21,20,17,19,7,9,18,10,13,8,11,5,14,6,12,16,4,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,18.3,22.1/rA:45O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s3s12;s2;s1s4s8;s11;s3s13;s14;s17s19;s4;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s4;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5036513 0.1508849 0.1323504 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= 15931 NPrTT= 80731 LenC2= 13805 LenP2D= 43699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.563128622319 -937.518826507213 0.044302115106 -937.815814744170 -0.296988236958 -937.687831051973 0.127983692198 -937.933186561811 -0.245355509839 -937.965044441741 -0.031857879929 -937.967212517366 -0.002168075626 -937.967566068405 -0.000353551039 -937.967593854786 -0.000027786381 -937.967599161205 -0.000005306419 -937.967755601273 -0.000156440069 -937.967755982957 -0.000000381684 -937.967755888363 0.000000094594 -937.967756241111 -0.000000352748 -937.967756272701 -0.000000031590 -937.967756274170 -0.000000001469 -937.967756274286 -0.000000000116 -937.967756274268 0.000000000018 -937.967756274276 -0.000000000007 -937.967756274 19 9.332156806032e+02 -5.764783024222e+03 2.102676751119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063487. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.74D+02 9.93D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.06D+02 2.30D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.07D-01 5.27D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.08D-04 7.99D-04. 81 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.19D-08 8.02D-06. 4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.09D-12 7.04D-08. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 8.77D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 628 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.662 8.881 214.772 -23.763 27.229 168.193 409.788 8.112 386.051 -76.383 91.239 350.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5022.400S 2018-04-21T04:20:42.000+02:00 -18.72085 -14.03496 -14.02102 -13.98133 -9.98921 -9.93001 -9.92811 -9.92304 -9.92238 -9.91178 -9.90682 -9.90630 -9.89957 -9.89746 -9.89734 -9.89326 -9.89089 -9.89061 -9.89019 -9.88987 -9.88630 -9.88353 -0.93350 -0.88600 -0.83642 -0.83524 -0.76533 -0.72888 -0.72304 -0.69200 -0.67710 -0.66265 -0.65039 -0.62293 -0.60948 -0.58584 -0.56940 -0.54883 -0.53844 -0.53046 -0.52493 -0.49945 -0.47101 -0.46523 -0.44629 -0.43227 -0.42734 -0.42349 -0.41373 -0.40669 -0.39873 -0.38926 -0.37958 -0.37593 -0.37111 -0.36598 -0.36033 -0.35705 -0.35291 -0.35040 -0.33719 -0.33558 -0.33094 -0.32724 -0.31900 -0.31490 -0.30882 -0.30651 -0.29708 -0.28809 -0.28320 -0.27364 -0.27054 -0.26027 -0.22770 -0.20912 -0.19339 -0.19167 -0.17042 -0.15068 -0.03469 -0.01394 -0.00207 0.03314 0.05503 0.05593 0.08387 0.09502 0.09586 0.10125 0.10355 0.10844 0.11000 0.11619 0.12369 0.12797 0.13350 0.13648 0.13885 0.14526 0.14742 0.14873 0.16059 0.16137 0.16446 0.16771 0.17035 0.17162 0.17707 0.18076 0.18507 0.19414 0.19814 0.20213 0.20357 0.21057 0.21514 0.21900 0.22353 0.22950 0.23688 0.23986 0.24925 0.25172 0.25667 0.26097 0.26442 0.26783 0.27351 0.27970 0.28700 0.29089 0.29921 0.30349 0.30704 0.31071 0.31720 0.33008 0.33522 0.34503 0.34824 0.35791 0.36119 0.36771 0.36972 0.37455 0.38254 0.38655 0.38854 0.39512 0.40130 0.40708 0.40842 0.41469 0.42369 0.42646 0.43073 0.43494 0.45150 0.45324 0.46206 0.46579 0.47280 0.49081 0.49327 0.51077 0.51388 0.52255 0.52411 0.52682 0.53522 0.54861 0.56778 0.57139 0.58135 0.59046 0.60079 0.60968 0.62574 0.62798 0.63662 0.65297 0.66380 0.67708 0.69135 0.70852 0.72151 0.75618 0.76826 0.78531 0.79731 0.81930 0.82972 0.83670 0.84231 0.85132 0.86777 0.87261 0.88393 0.89720 0.91753 0.92486 0.94232 0.95494 0.96624 0.97538 0.97889 0.98287 0.99932 1.01119 1.02131 1.04779 1.05274 1.06628 1.07129 1.07825 1.08657 1.09676 1.10770 1.11398 1.13081 1.13473 1.15097 1.16290 1.17139 1.18423 1.19788 1.21018 1.23144 1.25331 1.25485 1.27747 1.29405 1.31443 1.33310 1.33794 1.42292 1.44723 1.47718 1.49397 1.52048 1.56792 1.60254 1.74225 22.33600 22.48379 22.52223 22.53015 22.56541 22.58270 22.60656 22.61575 22.62358 22.64232 22.65145 22.68534 22.70336 22.70809 22.71989 22.74523 22.78336 22.83514 31.48607 31.50232 31.58115 41.58371 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.276843 -0.070935 -0.405133 -0.369206 -0.229160 -0.170924 -0.513136 -0.160800 -0.611960 -0.462321 0.492684 -0.202760 0.371685 0.228704 -0.649207 0.194240 -0.507467 -0.444249 -0.373470 -0.204129 -0.335875 -0.656894 0.228769 0.239266 0.261055 0.223711 0.207883 0.222204 0.240386 0.228593 0.207444 0.222389 0.196151 0.223812 0.232164 0.263556 0.300900 0.225554 0.212831 0.293830 0.258168 0.213305 0.201676 0.235084 0.218423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.276843 -0.070935 -0.104233 -0.075376 -0.000391 0.068342 -0.028369 0.047083 -0.149370 -0.026284 0.492684 -0.202760 0.371685 0.228704 -0.006855 0.194240 -0.275303 -0.180693 -0.147916 0.008703 0.135599 -0.001712 0.00000 -8.38327170e-02 7.42393943e-03 -6.64976107e-01 2.64662268e+02 8.88063337e+00 2.14771963e+02 -2.37630607e+01 2.72287716e+01 1.68192632e+02 -4.3774 -0.0005 -0.0004 0.0002 1.7724 9.5142 13.8747 26.9684 41.2348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2569 26.9421 41.2278 59.3791 82.4715 101.8193 138.1544 155.9138 160.1149 194.7457 206.3630 221.8287 231.2192 237.5843 268.6656 281.1685 298.3211 323.8924 336.0112 353.0398 392.3128 416.0689 430.8636 453.1176 471.3114 492.3298 519.0433 532.1655 559.4854 567.8011 578.7648 601.4890 618.8726 636.6939 687.2424 709.2964 725.3728 737.6946 753.7402 778.2181 790.4425 795.9913 807.3944 834.2073 873.4638 877.1485 887.7032 897.5979 917.1443 942.7757 950.9669 966.8205 987.1952 1032.3202 1036.6913 1047.3834 1060.7183 1074.0409 1085.7240 1091.7698 1099.7330 1104.7825 1111.0386 1125.2779 1137.9429 1140.0553 1170.1614 1174.5203 1185.0282 1197.6991 1217.3988 1222.3118 1237.6100 1256.6673 1261.5843 1276.4093 1279.6614 1292.3546 1306.1133 1313.3742 1317.2483 1324.2406 1331.8337 1344.5182 1355.2175 1359.8319 1370.2535 1387.3763 1406.1044 1417.5802 1432.6868 1452.4123 1459.6918 1464.9520 1465.6353 1471.7351 1478.0290 1479.7439 1484.4163 1489.3192 1493.6749 1500.1090 1564.8939 1611.0516 1617.4293 1628.2171 2870.2361 2899.8903 2971.3528 2973.1545 2980.0171 2980.1549 2987.8236 2989.4211 2992.7296 3007.6725 3015.8720 3031.9493 3054.4811 3062.4153 3066.7724 3081.8549 3095.4639 3114.6759 3131.1454 3152.8752 3218.3677 3545.0218 3613.2784 3.3424 3.8389 3.8716 5.1363 3.7866 2.9726 3.5527 2.8589 2.6668 2.1370 2.1794 2.6259 1.2616 2.8568 3.8870 2.1875 5.1949 3.3926 3.2045 3.0959 3.9073 3.0615 3.5541 3.7006 3.9931 1.2709 2.6754 3.1894 3.6744 1.2335 3.8743 3.2126 4.1982 2.7931 4.0971 6.2524 3.5757 3.9930 1.4653 1.6641 1.7611 2.5898 2.2374 5.0213 2.6153 1.5359 2.2247 1.7027 2.6356 2.5711 1.3866 2.1507 2.4844 2.2194 2.1848 2.3289 2.7663 2.8590 2.9517 2.0978 2.0133 1.6572 2.6159 2.0411 1.6221 1.7676 1.5045 1.2793 1.7221 1.6785 1.6603 1.4093 2.0177 1.5741 1.3986 1.5327 1.1845 1.9433 1.3531 1.2861 1.6843 1.5906 1.3204 2.2574 1.3318 1.4702 1.5014 1.2202 2.8248 3.2691 1.1593 3.1119 1.1966 1.1425 1.1290 1.0551 1.0915 1.1033 1.0854 1.5942 1.0681 3.3646 6.8461 6.0967 7.3266 7.9937 1.0555 1.0682 1.0737 1.0785 1.0762 1.0364 1.0660 1.0837 1.0605 1.0741 1.0916 1.0984 1.1023 1.0973 1.1004 1.0973 1.1014 1.0866 1.0907 1.0983 1.0981 1.0773 1.0807 0.0003 0.0016 0.0039 0.0107 0.0152 0.0182 0.0400 0.0409 0.0403 0.0478 0.0547 0.0761 0.0397 0.0950 0.1653 0.1019 0.2724 0.2097 0.2132 0.2273 0.3543 0.3123 0.3887 0.4477 0.5226 0.1815 0.4247 0.5322 0.6777 0.2343 0.7646 0.6848 0.9474 0.6671 1.1401 1.8533 1.1085 1.2803 0.4905 0.5938 0.6483 0.9668 0.8593 2.0588 1.1756 0.6963 1.0329 0.8083 1.3062 1.3464 0.7388 1.1845 1.4265 1.3935 1.3834 1.5053 1.8338 1.9431 2.0500 1.4732 1.4346 1.1917 1.9025 1.5228 1.2376 1.3536 1.2137 1.0398 1.4248 1.4186 1.4498 1.2405 1.8208 1.4646 1.3115 1.4713 1.1428 1.9123 1.3600 1.3070 1.7219 1.6434 1.3800 2.4043 1.4412 1.6018 1.6610 1.3837 3.2906 3.8705 1.4020 3.8677 1.5022 1.4446 1.4289 1.3465 1.4049 1.4234 1.4092 2.0834 1.4040 4.4610 9.8779 9.3232 11.2929 12.4859 5.1233 5.2926 5.5853 5.6171 5.6307 5.4234 5.6071 5.7058 5.5961 5.7250 5.8499 5.9491 6.0593 6.0635 6.0975 6.1406 6.2178 6.2110 6.3001 6.4323 6.7015 7.9766 8.3134 2.3539 1.7778 3.9687 2.3073 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