Gaussian 09 GINC-KIMIK2120 CBGUSER 000030937 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2554999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,9,11,10,12,14,16,15,17,5,6,13,20,7,8,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:50NNNCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s7;s8;s7;s8;s1;s9;s10;s11;s12;s2s14s16;s3s15s17;s13;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s21;s22;s2;s2;s3;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7503.inp" -scrdir="/scratch/" chk=000030937.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030937 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 6 13 31 18 44 45 19 46 47 5 7 8 26 6 27 28 29 30 9 11 10 12 14 32 15 33 16 34 17 35 20 36 37 18 38 19 39 18 40 19 41 21 22 23 42 24 43 25 48 25 49 50 1.459 1.4557 1.0202 1.4105 1.0113 1.0113 1.4104 1.0113 1.0113 1.5513 1.5235 1.5259 1.1012 1.533 1.0985 1.0969 1.0965 1.0955 1.3792 1.3789 1.3778 1.3779 1.3948 1.0857 1.3949 1.0855 1.3948 1.0834 1.3949 1.0845 1.5035 1.0977 1.098 1.3949 1.087 1.3948 1.087 1.3948 1.0871 1.3948 1.0871 1.3889 1.3889 1.3948 1.0865 1.3949 1.0864 1.3948 1.0861 1.3948 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 18 18 44 19 19 46 5 5 5 7 7 8 4 4 4 6 6 27 1 1 1 5 5 29 4 4 9 4 4 10 7 7 14 8 8 15 7 7 16 8 8 17 1 1 1 20 20 36 9 9 18 10 10 19 11 11 18 12 12 19 2 2 14 3 3 15 13 13 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 13 31 31 44 45 45 46 47 47 7 8 26 8 26 26 6 27 28 27 28 28 5 29 30 29 30 30 9 11 11 10 12 12 14 32 32 15 33 33 16 34 34 17 35 35 20 36 37 36 37 37 18 38 38 19 39 39 18 40 40 19 41 41 14 16 16 15 17 17 21 22 22 23 42 42 24 43 43 25 48 48 25 49 49 24 50 50 110.8605 109.2214 109.635 120.0341 120.0307 119.9352 120.036 120.032 119.9319 113.6688 113.1286 104.4608 111.222 105.798 107.8862 112.5328 109.4108 111.0034 109.4558 107.4142 106.8455 110.1919 110.0101 109.1956 109.1576 110.1962 108.0584 118.8451 118.8458 122.3091 118.7564 118.7542 122.4895 118.8415 121.6805 119.4779 118.7542 121.8815 119.3642 118.8503 123.5104 117.6343 118.7574 122.5763 118.6611 110.5312 110.5562 110.876 109.1315 109.3009 106.3405 120.0035 119.3078 120.6887 120.0008 119.3093 120.6899 119.9982 119.3324 120.6691 120.0006 119.31 120.6892 120.0213 119.9813 119.9974 120.0194 119.983 119.9976 119.5667 119.5815 120.8518 119.5744 121.0534 119.3721 119.5658 121.0402 119.3939 120.0054 119.9995 119.9951 120.0119 120.0004 119.9877 119.9907 120.0028 120.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 31 31 31 6 6 6 31 31 31 44 44 45 45 46 46 47 47 7 7 7 8 8 8 26 26 26 5 5 8 8 26 26 5 5 7 7 26 26 4 4 4 27 27 27 28 28 28 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 7 7 32 32 8 8 33 33 7 7 34 34 8 8 35 35 1 1 36 36 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 22 22 13 13 21 21 20 20 42 42 20 20 43 43 21 21 48 48 22 22 49 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 13 13 13 13 13 13 18 18 18 18 19 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 29 30 5 29 30 20 36 37 20 36 37 14 16 14 16 15 17 15 17 6 27 28 6 27 28 6 27 28 9 11 9 11 9 11 10 12 10 12 10 12 1 29 30 1 29 30 1 29 30 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 18 38 18 38 19 39 19 39 18 40 18 40 19 41 19 41 21 22 21 22 21 22 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 15 23 42 23 42 24 43 24 43 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 50 178.2249 -61.3739 57.0578 57.3148 177.716 -63.8523 179.7116 58.7673 -58.9175 -59.6231 179.4325 61.7478 179.9517 -0.0489 0.0527 -179.9478 179.9518 -0.0489 0.0391 -179.9616 -174.8896 -52.9832 64.6887 57.0139 178.9202 -63.4078 -60.0541 61.8522 179.5242 145.2014 -34.8164 -85.728 94.2543 31.1616 -148.8561 -114.0533 65.9442 116.5896 -63.4129 0.9821 -179.0204 -179.3429 59.7443 -58.7749 58.7763 -62.1366 179.3442 -56.8757 -177.7885 63.6923 179.99 0.0956 0.0084 -179.886 -179.9936 -0.8298 -0.012 179.1518 179.9909 0.0444 -0.0064 -179.9529 -179.9963 -0.8291 0.001 179.1682 0.0043 -179.9738 179.9011 -0.077 0.0109 -179.9923 179.9588 -0.0444 0.0029 179.8285 -179.2102 0.6154 -0.0001 179.8251 -179.2003 0.6249 -90.0104 89.996 31.7774 -148.2162 147.6909 -32.3027 179.9863 -0.0131 -0.0358 179.9647 179.9892 -0.0101 -0.0075 179.9931 -179.99 0.0094 0.1868 -179.8138 -179.9947 0.0047 0.1826 -179.8181 -179.9979 0.1008 -0.0045 -179.9057 -179.9972 -0.1048 0.0093 179.9018 -0.0037 -179.9645 179.8992 -0.0616 -0.006 179.9628 -179.9002 0.0686 0.007 -179.9789 179.9677 -0.0181 -0.0021 179.9838 -179.9709 0.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 300 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= 20100 NPrTT= 102075 LenC2= 16030 LenP2D= 48908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.71D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00304 0.00349 0.00372 0.00501 0.00693 0.00917 0.01536 0.01545 0.01552 0.01553 0.01554 0.01565 0.01641 0.01969 0.01971 0.02096 0.02135 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02171 0.02175 0.02197 0.02202 0.02203 0.02218 0.02244 0.02252 0.02276 0.02288 0.02303 0.02305 0.02355 0.02432 0.03479 0.04376 0.04405 0.04805 0.05077 0.05470 0.05549 0.06420 0.06660 0.08419 0.09101 0.09971 0.11665 0.12187 0.12717 0.13649 0.15053 0.15876 0.15938 0.15981 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16015 0.16031 0.16033 0.18202 0.19909 0.21711 0.21983 0.21995 0.22004 0.22022 0.22110 0.22567 0.22852 0.23012 0.23205 0.23374 0.23686 0.24061 0.24847 0.24999 0.25010 0.25669 0.26185 0.27631 0.29248 0.30285 0.31798 0.32881 0.33656 0.33845 0.33871 0.33937 0.34062 0.34214 0.34359 0.35145 0.35149 0.35158 0.35165 0.35227 0.35237 0.35254 0.35260 0.35274 0.35313 0.35326 0.35440 0.35716 0.36644 0.37779 0.42248 0.42372 0.42389 0.42634 0.42889 0.43582 0.43695 0.43930 0.44232 0.44779 0.45657 0.45754 0.45757 0.45758 0.45893 0.46474 0.46489 0.46516 0.46577 0.47032 0.47350 0.48358 0.48859 0.49118 0.52195 RFO step: Lambda=-1.60125682D-08. 1 2 0.00116190 0.00000057 0.00000029 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 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 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 2.79918 2.79429 1.94743 2.64398 1.91854 1.91847 2.64397 1.91855 1.91849 2.93951 2.90926 2.90553 2.10098 2.90897 2.09116 2.09885 2.09735 2.11013 2.68501 2.67774 2.67686 2.68202 2.65696 2.07396 2.66593 2.07518 2.66750 2.06944 2.65940 2.07328 2.88221 2.09888 2.11527 2.69452 2.07408 2.68988 2.07391 2.68717 2.07415 2.69489 2.07431 2.68096 2.67828 2.66939 2.06972 2.67225 2.07419 2.67444 2.07187 2.67204 2.07152 2.07128 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2.11523 2.69449 2.07408 2.68987 2.07391 2.68720 2.07415 2.69490 2.07431 2.68088 2.67834 2.66945 2.06971 2.67218 2.07419 2.67438 2.07187 2.67210 2.07152 2.07127 1.99687 1.94246 1.93916 2.10920 2.10827 2.06572 2.10821 2.10928 2.06551 1.97224 1.94641 1.85946 1.94417 1.87146 1.86298 1.97699 1.91736 1.90573 1.88769 1.90351 1.86946 1.92894 1.88143 1.96728 1.90807 1.91306 1.86296 2.07921 2.16070 2.04321 2.12018 2.11296 2.04990 2.13056 2.07573 2.07683 2.12611 2.08105 2.07602 2.12469 2.09730 2.06118 2.12258 2.08033 2.08008 1.95794 1.86548 1.97646 1.90841 1.90334 1.84771 2.10128 2.09418 2.08771 2.10007 2.09443 2.08869 2.10581 2.09050 2.08687 2.10411 2.09365 2.08537 2.10834 2.11405 2.06079 2.11188 2.10774 2.06356 2.10516 2.10387 2.07394 2.10361 2.06477 2.11478 2.10751 2.08563 2.09004 2.09973 2.09094 2.09252 2.09568 2.09227 2.09521 2.08584 2.09930 2.09803 -3.12567 -1.04135 1.01009 0.94154 3.02587 -1.20588 3.06797 0.97636 -1.05149 -0.99755 -3.08916 1.16618 -3.13702 0.00476 0.00391 -3.13750 -3.12837 0.00888 -0.00831 3.12894 -2.97709 -0.86414 1.18122 1.10009 -3.07014 -1.02479 -0.92642 1.18654 -3.05129 2.98172 -0.17235 -1.09427 2.03485 0.93810 -2.21597 -1.84309 1.27969 2.21880 -0.94160 0.18126 -2.97914 -3.12095 1.09407 -0.94233 1.03262 -1.03554 -3.07194 -0.99484 -3.06300 1.18379 3.13565 0.00649 0.00570 -3.12346 -3.12997 0.01597 -0.00061 -3.13785 3.11951 -0.02366 -0.00393 3.13609 -3.11474 0.04792 0.00878 -3.11175 -0.00616 3.13832 3.12299 -0.01571 -0.00303 3.13739 3.14013 -0.00263 -0.00402 -3.14046 3.13331 -0.00313 -0.00668 -3.13749 3.11384 -0.01696 -0.64638 2.51770 1.42001 -1.69909 -2.85034 0.31375 -3.14006 0.00136 -0.00134 3.14007 -3.14059 0.00524 0.00218 -3.13518 -3.13817 0.00361 -0.00172 3.14005 -3.13786 -0.00049 -0.00701 3.13036 -3.11244 0.03718 0.00704 -3.12653 3.10798 -0.03498 -0.01151 3.12871 0.00104 3.14115 3.13437 -0.00870 0.00791 -3.14101 -3.13231 0.00196 -0.00477 3.14129 3.13831 0.00118 0.00033 3.13746 -3.13392 0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.005780 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.728370e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 6 13 31 18 44 45 19 46 47 5 7 8 26 6 27 28 29 30 9 11 10 12 14 32 15 33 16 34 17 35 20 36 37 18 38 19 39 18 40 19 41 21 22 23 42 24 43 25 48 25 49 50 1.4813 1.4787 1.0305 1.3991 1.0152 1.0152 1.3991 1.0153 1.0152 1.5555 1.5395 1.5375 1.1118 1.5394 1.1066 1.1107 1.1099 1.1166 1.4208 1.417 1.4165 1.4193 1.406 1.0975 1.4107 1.0981 1.4116 1.0951 1.4073 1.0971 1.5252 1.1107 1.1194 1.4259 1.0976 1.4234 1.0975 1.422 1.0976 1.4261 1.0977 1.4187 1.4173 1.4126 1.0952 1.4141 1.0976 1.4153 1.0964 1.414 1.0962 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 13 18 18 44 19 19 46 5 5 5 7 7 8 4 4 4 6 6 27 1 1 1 5 5 29 4 4 9 4 4 10 7 7 14 8 8 15 7 7 16 8 8 17 1 1 1 20 20 36 9 9 18 10 10 19 11 11 18 12 12 19 2 2 14 3 3 15 13 13 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 13 31 31 44 45 45 46 47 47 7 8 26 8 26 26 6 27 28 27 28 28 5 29 30 29 30 30 9 11 11 10 12 12 14 32 32 15 33 33 16 34 34 17 35 35 20 36 37 36 37 37 18 38 38 19 39 39 18 40 40 19 41 41 14 16 16 15 17 17 21 22 22 23 42 42 24 43 43 25 48 48 25 49 49 24 50 50 114.4078 111.2879 111.1054 120.8466 120.7935 118.3599 120.7907 120.8501 118.3476 112.9996 111.5186 106.5471 111.3909 107.2242 106.7414 113.2739 109.8623 109.1874 108.1553 109.0627 107.1103 110.5184 107.7962 112.7149 109.3272 109.6138 106.7397 119.1288 123.801 117.0666 121.4802 121.062 117.4496 122.0724 118.9299 118.9939 121.8175 119.2338 118.9486 121.7367 120.1668 118.096 121.6165 119.1945 119.178 112.1799 106.8891 113.2461 109.343 109.0497 105.8654 120.3945 119.9885 119.6168 120.325 120.0033 119.6717 120.6538 119.7752 119.5703 120.5555 119.9565 119.4851 120.7981 121.1272 118.0747 121.0 120.7659 118.2337 120.6176 120.5422 118.8281 120.5278 118.3017 121.1689 120.7518 119.5007 119.7474 120.305 119.8055 119.8894 120.0734 119.8754 120.05 119.5109 120.2774 120.2113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 31 31 31 6 6 6 31 31 31 44 44 45 45 46 46 47 47 7 7 7 8 8 8 26 26 26 5 5 8 8 26 26 5 5 7 7 26 26 4 4 4 27 27 27 28 28 28 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 7 7 32 32 8 8 33 33 7 7 34 34 8 8 35 35 1 1 36 36 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 22 22 13 13 21 21 20 20 42 42 20 20 43 43 21 21 48 48 22 22 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 13 13 13 13 13 13 18 18 18 18 19 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 29 30 5 29 30 20 36 37 20 36 37 14 16 14 16 15 17 15 17 6 27 28 6 27 28 6 27 28 9 11 9 11 9 11 10 12 10 12 10 12 1 29 30 1 29 30 1 29 30 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 18 38 18 38 19 39 19 39 18 40 18 40 19 41 19 41 21 22 21 22 21 22 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 15 23 42 23 42 24 43 24 43 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 -179.0706 -59.6464 57.8896 53.974 173.3982 -69.0659 175.8299 55.9891 -60.2019 -57.1208 -176.9616 66.8475 -179.7395 0.2694 0.2256 -179.7654 -179.2265 0.5255 -0.4897 179.2623 -170.5867 -49.5202 67.6691 63.0236 -175.9099 -58.7205 -53.0903 67.9762 -174.8344 170.8486 -9.8698 -62.6937 116.5879 53.7505 -126.9679 -105.6581 73.2729 127.0757 -53.9933 10.3369 -170.7321 -178.8017 62.7031 -53.9771 59.1738 -59.3213 -176.0015 -56.9878 -175.4829 67.8369 179.6572 0.3688 0.3276 -178.9608 -179.3316 0.9197 -0.0363 -179.785 178.7402 -1.347 -0.228 179.6849 -178.4668 2.7444 0.5059 -178.2829 -0.3531 179.8153 178.9349 -0.8967 -0.1734 179.7601 179.9134 -0.153 -0.2296 -179.9384 179.5241 -0.1847 -0.3836 -179.7632 178.4054 -0.9742 -37.0302 144.2523 81.3693 -97.3482 -163.3069 17.9755 -179.9141 0.0772 -0.0818 179.9095 -179.9393 0.3025 0.1269 -179.6313 -179.8019 0.2068 -0.0925 179.9162 -179.7891 -0.0303 -0.4066 179.3521 -178.3356 2.1136 0.4036 -179.1471 178.081 -1.9953 -0.6592 179.2645 0.0629 179.9761 179.6006 -0.4862 0.448 -179.9634 -179.4755 0.1131 -0.2811 179.9785 179.8057 0.0654 0.0279 179.7684 -179.56 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2554999999998 AuxInfo=1/0/N:25,23,24,21,22,9,11,10,12,14,16,15,17,5,6,13,20,7,8,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:50NNNCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s7;s8;s7;s8;s1;s9;s10;s11;s12;s2s14s16;s3s15s17;s13;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s21;s22;s2;s2;s3;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.814837 0.000000 7.441636 9.393297 0.000000 3.843768 5.691570 5.691455 0.000000 2.454080 6.472175 6.460233 1.551349 0.000000 1.458959 7.965535 6.361200 2.565027 1.532968 0.000000 5.026841 4.168048 6.402406 1.523522 2.573997 3.930971 0.000000 4.393691 6.403827 4.165583 1.525872 2.567994 3.050899 2.516427 0.000000 6.171009 3.705328 6.834351 2.500132 3.768657 4.983258 1.379174 3.277341 0.000000 5.023794 7.307501 3.705363 2.499909 3.567694 3.608034 3.538425 1.377825 3.903908 0.000000 5.239843 3.704993 6.972059 2.499941 2.926569 4.433289 1.378936 3.354222 2.415896 4.594175 0.000000 4.808896 6.474809 3.704983 2.499922 3.149405 3.713247 3.073953 1.377874 3.995330 2.415873 3.399964 0.000000 1.455716 10.203867 7.734129 4.964384 3.757011 2.400049 6.290387 5.264852 7.361158 5.604471 6.619584 5.702353 0.000000 7.322251 2.429785 7.778411 3.781760 4.898085 6.235573 2.388159 4.509122 1.394752 5.187192 2.789577 4.981644 8.589272 0.000000 5.941536 8.197595 2.429654 3.781748 4.741309 4.629795 4.702292 2.386095 5.026930 1.394948 5.621591 2.789648 6.335740 6.192325 0.000000 6.556718 2.429263 7.899788 3.781716 4.284132 5.805537 2.388114 4.565406 2.789678 5.724859 1.394811 4.518280 7.962952 2.415918 6.684199 0.000000 5.761012 7.464737 2.429192 3.781717 4.435109 4.712279 4.363436 2.386109 5.098160 2.789700 4.696249 1.394871 6.422550 6.021078 2.415900 5.684905 0.000000 7.488025 1.410491 8.267718 4.281078 5.105604 6.581697 2.757557 5.038274 2.415924 5.972850 2.415878 5.200398 8.853663 1.394868 6.931868 1.394830 6.278418 0.000000 6.267215 8.268055 1.410387 4.281068 5.094224 5.101899 5.036943 2.755196 5.535780 2.416043 5.663574 2.415958 6.712838 6.558755 1.394847 6.667077 1.394828 7.065529 0.000000 2.432051 11.165747 9.014443 6.249364 4.885156 3.734033 7.458130 6.634321 8.588626 7.071982 7.601880 6.938552 1.503511 9.739600 7.776128 8.881697 7.655045 9.870181 8.047535 0.000000 3.256586 11.679171 10.225441 6.978699 5.600105 4.540559 8.113465 7.571115 9.159811 7.981077 8.279347 8.015842 2.500123 10.271705 8.803325 9.494937 8.834908 10.422766 9.202112 1.388950 0.000000 3.256640 11.730741 9.134324 6.961825 5.583837 4.544344 8.122800 7.175438 9.348804 7.694940 8.104910 7.225252 2.500296 10.457481 8.239761 9.362109 7.803011 10.463474 8.290507 1.388933 2.415975 0.000000 4.481278 12.705422 11.419701 8.247745 6.808910 5.844915 9.310092 8.854092 10.393259 9.322610 9.352170 9.203635 3.781898 11.446535 10.114913 10.510317 10.005417 11.499862 10.436073 2.405632 1.394821 2.789716 0.000000 4.481262 12.752780 10.454077 8.233441 6.795490 5.847823 9.318185 8.518229 10.560152 9.078870 9.198056 8.523965 3.781980 11.613478 9.628473 10.390425 9.107189 11.536713 9.641919 2.405546 2.789547 1.394859 2.415780 0.000000 4.982058 13.211505 11.522846 8.807399 7.332876 6.399560 9.857949 9.274470 11.037598 9.812090 9.772020 9.429241 4.281368 12.070913 10.484183 10.925713 10.126838 12.019929 10.632855 2.777857 2.415952 2.416086 1.394805 1.394829 0.000000 4.068195 6.084445 6.120166 1.101192 2.114831 2.731469 2.108846 2.138465 2.566128 2.532061 3.311411 3.387354 5.038875 3.933540 3.925186 4.455758 4.524336 4.701867 4.736691 6.380940 6.965513 7.267048 8.288031 8.542968 8.995825 0.000000 2.692419 6.276479 7.519987 2.178566 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6.843971 5.066766 2.491087 7.372690 5.009442 6.867427 6.310679 7.323908 0.000000 7.033513 2.697883 9.220801 4.783348 4.974417 6.500488 3.457890 5.717814 3.904326 7.034958 2.176254 5.621623 8.507491 3.440611 8.057149 1.097595 6.843949 2.183398 7.993552 9.232167 8.860214 10.515162 9.844559 11.361907 11.060558 5.441550 4.598146 4.740856 6.931397 7.058329 6.819657 5.001699 7.413621 2.472420 4.782780 8.819350 9.042401 4.353677 9.061671 0.000000 6.640984 7.757130 2.693378 4.748736 5.280573 5.762159 5.102365 3.457020 5.442776 3.908250 5.648419 2.174418 7.490910 6.239576 3.442418 6.418371 1.097676 6.706263 2.186209 8.622998 9.308831 9.264451 10.493244 10.458380 11.028506 5.575814 6.270175 4.760732 6.536331 5.055060 6.276881 5.410766 5.006359 5.805422 2.490354 8.044039 7.059787 6.774301 4.355272 7.067424 0.000000 2.603945 10.190306 10.126301 5.988062 4.504491 3.911587 6.837476 6.867359 8.164884 7.483224 6.655370 7.428980 2.737331 9.142655 8.506478 7.816314 8.451588 9.007799 8.966157 2.164645 1.095250 3.426019 2.190074 3.919667 3.452047 6.119844 4.095924 4.659381 4.102333 4.756273 2.819863 8.565073 7.374915 5.782392 7.292092 3.059340 3.785409 10.155705 9.126964 7.938208 9.041211 0.000000 4.056237 12.987766 9.196203 7.625408 6.419798 5.092326 8.967300 7.674064 10.175711 7.707747 9.247068 8.065235 2.756513 11.432367 8.120451 10.611020 8.456618 11.652843 8.492990 2.178426 3.436756 1.097614 3.917331 2.178229 3.442650 7.746041 6.758372 6.443435 5.374463 5.017003 4.152053 10.222862 7.682567 8.521268 8.333499 3.276032 2.387406 12.347501 8.403353 10.962098 8.979521 4.330446 0.000000 9.289421 1.015245 10.268291 6.409775 7.028220 8.550356 4.881170 7.167573 4.560975 8.315099 4.079992 7.062332 10.742691 3.378787 9.227103 2.677182 8.105554 2.108305 9.151357 11.581914 11.248987 12.881542 12.265188 13.782596 13.501734 6.886029 6.720712 6.927467 8.844258 9.011868 9.159765 5.510564 8.655746 4.769364 6.344943 10.949802 11.230904 3.708239 10.152094 2.486252 8.273684 10.297167 13.276288 0.000000 9.759340 1.015213 9.822753 6.388902 7.345434 8.794871 4.878432 6.982146 4.069367 7.918845 4.565620 6.990887 11.153245 2.672316 8.751258 3.377688 7.914582 2.107742 8.767032 12.166530 11.985019 13.461029 13.115836 14.481388 14.325790 6.700624 7.172745 7.404494 8.968000 9.138024 9.748324 4.773718 8.193994 5.504417 6.491121 11.253044 11.556555 2.479594 9.568451 3.709692 8.167905 11.047677 13.750690 1.743718 0.000000 8.055901 9.768427 1.015253 6.389854 7.036065 7.113628 6.998928 4.872282 7.108307 4.562118 7.819810 4.070513 8.559284 7.990065 3.377905 8.632655 2.671791 8.729700 2.107746 9.769282 10.710055 10.180982 11.906812 11.436875 12.247186 6.929758 8.109423 6.731105 7.709163 6.157907 7.839678 6.730225 5.512892 8.048733 4.775377 8.995092 7.873995 8.310008 3.710403 9.387528 2.476239 10.596192 9.647409 10.402653 10.021807 0.000000 8.035739 10.316055 1.015222 6.395596 7.142105 6.976060 7.213821 4.876234 7.228060 4.077042 8.264237 4.564036 8.354683 8.254378 2.675658 9.182489 3.378661 9.198725 2.108320 9.675750 10.720944 10.062272 11.975492 11.392427 12.288477 6.666519 8.216405 7.094460 7.350894 5.956288 8.031382 6.625120 4.782610 8.550815 5.513516 8.599827 7.618728 8.497158 2.485654 10.053491 3.705531 10.629921 9.440598 11.051558 10.508861 1.743621 0.000000 4.959756 12.226011 12.293285 8.453503 6.934203 6.369003 9.207234 9.289836 10.563307 9.924651 8.835026 9.708146 4.732988 11.447992 10.862893 9.865397 10.656750 11.148047 11.219965 3.449111 2.176480 3.916126 1.096388 3.438428 2.179789 8.635772 6.492946 6.912852 6.590782 7.107961 4.917000 11.033275 9.852204 7.863574 9.476057 5.096475 5.580904 12.488509 11.468326 9.787837 11.124353 2.524461 5.013704 12.189373 13.138656 12.680639 12.806996 0.000000 5.846818 14.637080 11.521394 9.673646 8.300025 7.145194 10.876188 9.889184 12.176927 10.080170 10.917710 10.191873 4.732933 13.341849 10.546390 12.197278 10.647160 13.372838 10.829272 3.451193 3.920765 2.178440 3.439530 1.096200 2.180219 9.845526 8.425424 8.215605 7.439063 7.271894 5.778967 12.354798 10.069470 10.048444 10.290015 5.217749 4.729152 14.320911 10.882597 12.367512 11.061396 5.015797 2.504742 14.791434 15.477488 11.882102 11.819159 4.347037 0.000000 6.194215 14.312844 12.895266 10.021179 8.513332 7.649432 10.984793 10.569287 12.349932 11.017345 10.753727 10.894279 5.468277 13.357228 11.726197 11.887752 11.602512 13.163857 12.016664 3.943433 3.446453 3.444403 2.183694 2.181844 1.096072 10.218363 8.328606 8.412876 7.922413 8.106593 6.080213 12.708116 10.983748 9.784220 10.782216 5.912012 5.933076 14.390794 12.212495 11.871541 12.006067 4.361243 4.348750 14.322976 15.217178 13.240725 13.319947 2.514241 2.514447 0.000000 0.2549896 0.0902681 0.0702974 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= 277 278 279 279 280 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 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= 20100 NPrTT= 102075 LenC2= 15870 LenP2D= 48172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.75D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1015.73168119843 -1015.89159520966 -0.159914011223 -1016.15241565855 -0.260820448896 -1016.15108532425 0.001330334300 -1016.18641641705 -0.035331092794 -1016.18743583061 -0.001019413562 -1016.18745820644 -0.000022375835 -1016.18746567851 -0.000007472064 -1016.18738846279 0.000077215718 -1016.18738871624 -0.000000253448 -1016.18738901400 -0.000000297765 -1016.18738919429 -0.000000180292 -1016.18738921471 -0.000000020414 -1016.18738921502 -0.000000000317 -1016.18738921512 -0.000000000095 -1016.18738921515 -0.000000000030 -1016.18738922 16 1.012412883216e+03 -6.275840515284e+03 2.290876980203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 2818572288 MDV= 1798995614 LenX= 1798995614 LenY= 1798905173 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.17805589e-01 6.63818289e-01 4.87331643e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001287508 -0.011643583 -0.008698830 -0.006913672 0.005432295 -0.002696212 -0.001831470 -0.008662316 -0.002256516 -0.005371114 -0.004085089 -0.006659775 0.002980502 0.006146123 -0.002260982 0.011336082 -0.008115317 0.003133524 -0.044642631 0.026450773 -0.009146107 -0.011220069 -0.050493536 -0.015218859 0.018588388 -0.007613691 -0.006160225 0.003397168 0.020310539 -0.007637736 0.012459573 -0.015420519 0.018671785 0.002338365 0.016164135 0.019698827 -0.011278921 0.001060315 -0.000248121 0.006540958 0.006615938 -0.017081827 -0.000204902 0.003448276 -0.018460695 -0.009354614 -0.001832477 0.014286810 -0.001325114 -0.008907670 0.017101182 0.027543359 -0.021961270 0.010435206 0.006924738 0.035194155 0.008207361 0.019760279 0.011671527 -0.010857474 -0.006416014 -0.009549946 -0.008229219 -0.003228162 0.004383620 0.011214806 -0.005654195 -0.008739377 -0.007238218 -0.004723563 0.002981879 0.012282381 -0.011566167 -0.004315921 0.005120695 -0.000036904 0.002888512 -0.006517913 -0.001206916 -0.004358368 -0.001469023 0.000997178 -0.000357097 0.008494939 -0.002098849 0.000259965 -0.007252746 0.007695109 0.013982349 -0.000248272 -0.001780361 -0.005131827 0.009696599 -0.001829697 0.004113943 -0.005270932 -0.001167297 -0.003837067 -0.005678093 -0.007731399 0.001945952 0.000778854 0.000372765 -0.006937446 0.002605977 0.003764125 -0.002350507 -0.005700518 0.000238641 0.014837909 0.002524771 0.006435955 -0.002280515 -0.002880570 0.000956247 0.006583791 -0.003331530 0.001767792 -0.004422141 0.005598402 0.001158712 0.003861853 0.006209308 0.004544435 -0.000576786 -0.005021017 0.004570587 0.005659845 0.002056106 0.001884699 -0.002368913 0.002113446 0.003313335 -0.001719456 -0.000372594 0.000735887 0.002823352 0.002263379 0.000680390 0.003627173 -0.000538389 -0.003774685 -0.004480572 -0.003628561 -0.002852050 0.001973552 0.006011807 -0.006064009 -0.002256363 0.002254791 0.050493536 0.010353922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.21436526101 -1016.21440151293 -0.000036251920 -1016.21440157319 -0.000000060266 -1016.21440161445 -0.000000041251 -1016.21440164823 -0.000000033779 -1016.21440164944 -0.000000001220 -1016.21440164945 -0.000000000009 -1016.21440164951 -0.000000000053 -1016.21440165 8 1.010783754173e+03 -6.206343476810e+03 2.257138414928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 2818572288 MDV= 1798995614 LenX= 1798995614 LenY= 1798905173 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= 45150 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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15937 0.83097 0.83387 0.76779 0.89746 1.18136 0.96158 0.09627 0.44026 0.12845 1.15902 0.83143 0.80907 0.75475 0.97707 1.05632 1.12342 0.22859 0.33720 0.42345 1.15902 0.83143 0.80903 0.75561 1.21392 0.95567 0.98725 0.55299 0.20583 0.22831 1.17429 0.81393 0.71637 0.68010 0.86284 0.86124 0.91084 0.06716 0.04698 0.23279 1.17429 0.81412 0.72151 0.65305 0.85512 0.90438 0.89983 0.09375 0.17164 0.16046 1.17432 0.81418 0.72764 0.64673 0.80809 0.91531 0.90549 0.02179 0.18847 0.18981 1.17436 0.81393 0.74564 0.43722 0.89009 0.85980 0.83926 -0.15695 -0.06737 -0.01589 1.17437 0.81397 0.74848 0.40604 0.80180 0.88983 0.89866 0.19216 -0.14569 -0.33839 1.17439 0.81401 0.75141 0.55636 0.90653 0.87288 0.83153 0.05024 0.18864 0.24348 1.17440 0.81403 0.75072 0.55810 0.77310 0.91462 0.92281 0.25284 0.09408 0.21240 1.17438 0.81400 0.74869 0.57133 0.92421 0.86102 0.82974 0.15634 0.12282 0.21941 1.17438 0.81399 0.75085 0.55796 0.76691 0.92592 0.91921 0.22672 0.11252 0.14050 1.17430 0.81420 0.72878 0.67383 0.82730 0.89540 0.92195 0.05011 0.19098 0.20203 1.17432 0.81412 0.74261 0.54627 0.91930 0.86758 0.84657 0.19556 0.13726 0.18550 1.17431 0.81415 0.74177 0.54305 0.82031 0.92193 0.89180 0.26526 0.19071 0.06308 1.17431 0.81412 0.74052 0.54853 0.89219 0.88563 0.85714 0.07972 0.23455 0.22023 1.17432 0.81413 0.74306 0.54586 0.81878 0.90622 0.90802 0.27164 0.09665 0.14267 1.17444 0.81410 0.76775 0.32173 0.86686 0.84150 0.84700 -0.10301 -0.03084 0.00637 1.17444 0.81412 0.76776 0.32202 0.78653 0.83683 0.93113 0.16407 -0.08477 -0.20067 1.17442 0.81397 0.75670 0.41043 0.88861 0.91570 0.77017 -0.09972 -0.22774 0.17577 1.17439 0.81402 0.75197 0.56024 0.92069 0.92032 0.76960 0.14104 0.11307 0.22279 1.17440 0.81406 0.75137 0.55080 0.89973 0.93178 0.77908 0.08700 0.21584 0.23383 1.17442 0.81414 0.75510 0.51977 0.89716 0.93510 0.76986 -0.01360 0.14930 0.22343 1.17442 0.81415 0.75538 0.51721 0.90894 0.92042 0.77262 0.11487 0.01636 0.22981 1.17442 0.81418 0.75510 0.52811 0.91323 0.91167 0.77708 0.13270 -0.00024 0.23868 0.51378 0.27972 0.51261 0.26245 0.51401 0.29807 0.51560 0.28722 0.51313 0.27175 0.50540 0.24838 0.51653 0.25272 0.51726 0.25737 0.51988 0.23726 0.51590 0.24664 0.51228 0.26660 0.51320 0.29252 0.51582 0.27348 0.51583 0.27257 0.51603 0.27375 0.51572 0.27348 0.51196 0.21445 0.51652 0.25257 0.49641 0.20270 0.49640 0.20288 0.49627 0.20243 0.49642 0.20307 0.51649 0.26122 0.51656 0.26126 0.51629 0.25894 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.297391 -0.700313 -0.699063 -0.366536 -0.448148 -0.391824 0.479887 0.558778 -0.389469 -0.467088 -0.421939 -0.388962 -0.478878 -0.429109 -0.426369 -0.446926 -0.421344 0.494102 0.488548 0.421673 -0.388136 -0.437896 -0.224684 -0.224182 -0.244938 0.206495 0.224940 0.187923 0.197180 0.215120 0.246224 0.230750 0.225371 0.242866 0.237456 0.221118 0.194286 0.210695 0.211598 0.210219 0.210805 0.273593 0.230908 0.300888 0.300715 0.301309 0.300508 0.222296 0.222176 0.224769 0.00000 1.14307953e+00 6.63146151e-01 4.98886178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9054 1.6855 1.2680 3.5903 -132.0185 -116.0686 -143.6090 -7.1771 1.3526 -4.3648 -1.4532 14.4968 -13.0436 -7.1771 1.3526 -4.3648 130.8562 90.4383 0.4604 112.3820 -80.7568 40.3888 31.7310 21.8764 53.8455 -0.5887 -12851.1968 -3558.5443 -691.8896 -763.6923 -276.2823 212.4088 -62.2571 124.2415 31.5126 -2465.4928 -2635.7964 -813.2294 -87.0594 234.6015 65.5027 0 -1016.2144016 6.323E-9 1.122E-5 -1.0803926,10.7779913,-9.6975987,-5.3360276,1.0056431,-3.2450939 C01[X(C22H25N3)] 1.1430795 0.6631462 0.4988862 @ 0.000035676 0.000023926 0.000003623 -0.000007399 0.000007522 0.000001201 0.000007027 -0.000010696 -0.000001798 0.000020670 -0.000011280 0.000002389 -0.000009162 0.000002097 0.000007008 -0.000035680 -0.000011606 0.000007422 0.000014341 0.000016873 -0.000013434 0.000012263 0.000015061 0.000006805 -0.000020081 0.000007085 0.000000889 -0.000012347 -0.000011675 -0.000002102 -0.000004354 -0.000013786 0.000008134 0.000005826 -0.000004923 0.000007881 -0.000015276 0.000007658 -0.000003306 0.000005301 -0.000011207 0.000010886 0.000000535 0.000006694 0.000011624 -0.000011517 0.000006791 0.000002587 -0.000002159 -0.000004620 -0.000001858 0.000010068 0.000007997 -0.000013878 -0.000004682 0.000006245 -0.000004331 0.000003803 -0.000039687 -0.000000045 0.000023742 0.000028619 -0.000021293 -0.000035765 0.000001731 0.000015163 -0.000040119 0.000006059 0.000006178 0.000019763 0.000023993 -0.000022686 0.000015731 -0.000036286 0.000007917 -0.000006031 -0.000000605 -0.000002019 0.000005672 -0.000003108 -0.000004934 -0.000000734 0.000001870 -0.000004077 0.000005973 -0.000002435 -0.000002487 0.000002082 -0.000003233 -0.000000566 -0.000002068 -0.000002232 -0.000015507 0.000000968 0.000000052 0.000002466 0.000003665 0.000004334 0.000002263 0.000003804 0.000002214 -0.000001040 -0.000003102 0.000002787 -0.000003736 0.000007661 0.000000867 0.000004045 0.000004882 -0.000011052 0.000001799 -0.000000691 0.000002012 -0.000001678 -0.000002185 -0.000001011 0.000000857 0.000002630 -0.000002251 -0.000003330 -0.000001709 0.000002132 0.000002091 -0.000001041 0.000000264 0.000005586 0.000004523 -0.000003189 0.000000933 0.000004370 -0.000001310 -0.000001425 0.000002881 -0.000001398 0.000000789 -0.000004872 0.000003094 0.000004359 -0.000003386 0.000004341 0.000007191 0.000005350 -0.000002229 -0.000006678 -0.000004046 -0.000006612 0.000001883 -0.000000798 0.000004115 -0.000001761 306.2554999999998 AuxInfo=1/0/N:25,23,24,21,22,9,11,10,12,14,16,15,17,5,6,13,20,7,8,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:50NNNCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s7;s8;s7;s8;s1;s9;s10;s11;s12;s2s14s16;s3s15s17;s13;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s21;s22;s2;s2;s3;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000030937 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H25N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 306.2554999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,9,11,10,12,14,16,15,17,5,6,13,20,7,8,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:50NNNCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s7;s8;s7;s8;s1;s9;s10;s11;s12;s2s14s16;s3s15s17;s13;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s21;s22;s2;s2;s3;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6957.inp" -scrdir="/scratch/" chk=000030937-Freq.chk nprocshared=8 mem=21GB #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 000030937 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000064 0.000014 0.028249 0.006464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.034421e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.2068723778 300 700 300 89 89 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 0 306.2554999999998 AuxInfo=1/0/N:25,23,24,21,22,9,11,10,12,14,16,15,17,5,6,13,20,7,8,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:50NNNCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s7;s8;s7;s8;s1;s9;s10;s11;s12;s2s14s16;s3s15s17;s13;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s21;s22;s2;s2;s3;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.988922 0.000000 7.542244 9.579161 0.000000 3.882812 5.819572 5.812803 0.000000 2.482382 6.625145 6.526143 1.555523 0.000000 1.481262 8.115675 6.507738 2.584870 1.539359 0.000000 5.059419 4.281138 6.546292 1.539513 2.580917 3.950789 0.000000 4.442144 6.514111 4.275497 1.537539 2.556996 3.106627 2.541810 0.000000 6.346475 3.738098 6.634238 2.553126 3.893493 5.114386 1.420845 3.123235 0.000000 4.972411 7.573593 3.741728 2.577844 3.550671 3.571826 3.696043 1.416533 3.957021 0.000000 5.263903 3.745099 7.500923 2.608669 2.955042 4.487553 1.416999 3.645398 2.420522 4.945614 0.000000 5.031128 6.492096 3.740514 2.574916 3.259959 3.945497 3.082254 1.419265 3.652255 2.423711 3.823952 0.000000 1.478673 10.412218 7.998698 5.071061 3.834098 2.488133 6.381077 5.429317 7.589666 5.642682 6.704402 6.065719 0.000000 7.519498 2.456342 7.623885 3.865254 5.049282 6.384875 2.473293 4.431498 1.406003 5.296491 2.813080 4.706286 8.830051 0.000000 5.921071 8.471807 2.456655 3.883294 4.752333 4.648208 4.873839 2.470613 5.003232 1.410749 6.062759 2.815198 6.424837 6.232042 0.000000 6.626976 2.456946 8.394246 3.904519 4.363171 5.894095 2.470776 4.817693 2.806781 6.078592 1.411581 4.840501 8.079447 2.442057 7.118706 0.000000 5.963961 7.511753 2.456120 3.876983 4.531353 4.937205 4.419508 2.467572 4.762920 2.810623 5.176878 1.407295 6.795744 5.734448 2.445485 6.083808 0.000000 7.662859 1.399132 8.470084 4.420590 5.261962 6.738272 2.882009 5.161834 2.457360 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2.868981 2.176483 3.604782 3.420946 3.208726 1.097135 6.298552 4.449819 3.912064 4.129837 2.165560 4.692526 3.448364 7.400858 7.787360 8.345337 9.006874 9.498211 9.800420 3.816270 4.040313 2.665255 4.996223 3.945500 4.782771 3.955931 4.334014 3.320007 0.000000 2.091492 10.563405 8.335039 5.160711 4.093085 2.677681 6.502245 5.619978 7.607771 5.665641 6.954143 6.474049 1.110678 8.874295 6.528964 8.320905 7.241255 9.214127 7.282503 2.163799 3.007732 3.121671 4.283889 4.366081 4.839146 4.976204 4.244559 4.621062 2.433805 3.056357 2.968818 7.611525 5.339248 6.413713 6.801743 0.000000 2.178519 10.850991 7.321846 5.301405 4.234034 2.812879 6.708183 5.338422 7.853441 5.376846 7.153936 5.876567 1.119354 9.148540 5.936950 8.554263 6.390078 9.483149 6.430993 2.166480 3.451539 2.639816 4.615339 4.046958 4.858012 5.401402 4.732785 4.406469 3.147383 2.648764 2.540806 7.850439 5.346711 6.569985 6.234906 1.779413 0.000000 8.484828 2.696060 7.937463 4.726617 6.022031 7.280821 3.461399 5.130599 2.173501 5.799099 3.910586 5.413691 9.747883 1.097556 6.618690 3.440259 6.281912 2.187366 6.854467 10.959008 11.016397 12.203674 12.287568 13.366215 13.408885 4.840322 6.076242 6.301149 7.327189 7.465897 8.630435 2.486627 5.975970 5.005384 5.268541 9.734824 10.026600 0.000000 6.567104 9.354068 2.698520 4.755103 5.611927 5.312024 5.790743 3.458957 5.813533 2.177855 7.043294 3.912613 6.877848 7.038211 1.097467 8.093534 3.443917 8.113935 2.185682 8.344044 9.328112 8.924496 10.675104 10.326585 11.131954 4.692498 6.595698 5.922396 5.393778 4.397513 6.843970 5.066766 2.491087 7.372690 5.009442 6.867428 6.310679 7.323908 0.000000 7.033513 2.697882 9.220801 4.783348 4.974417 6.500488 3.457890 5.717815 3.904326 7.034958 2.176253 5.621623 8.507491 3.440611 8.057149 1.097594 6.843949 2.183398 7.993551 9.232167 8.860214 10.515162 9.844559 11.361907 11.060559 5.441550 4.598147 4.740856 6.931397 7.058329 6.819657 5.001699 7.413621 2.472421 4.782780 8.819351 9.042401 4.353677 9.061671 0.000000 6.640984 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5.374464 5.017004 4.152053 10.222862 7.682567 8.521268 8.333500 3.276032 2.387406 12.347501 8.403353 10.962099 8.979522 4.330446 0.000000 9.289421 1.015245 10.268291 6.409775 7.028220 8.550355 4.881170 7.167573 4.560975 8.315099 4.079992 7.062332 10.742691 3.378787 9.227103 2.677181 8.105555 2.108305 9.151356 11.581914 11.248987 12.881541 12.265187 13.782596 13.501734 6.886029 6.720712 6.927467 8.844257 9.011867 9.159765 5.510564 8.655746 4.769364 6.344943 10.949802 11.230904 3.708238 10.152094 2.486251 8.273684 10.297167 13.276288 0.000000 9.759339 1.015213 9.822753 6.388902 7.345434 8.794871 4.878432 6.982146 4.069367 7.918846 4.565621 6.990887 11.153245 2.672316 8.751258 3.377688 7.914582 2.107743 8.767032 12.166529 11.985020 13.461029 13.115836 14.481388 14.325791 6.700624 7.172746 7.404493 8.967999 9.138024 9.748324 4.773718 8.193994 5.504418 6.491121 11.253044 11.556555 2.479594 9.568451 3.709692 8.167905 11.047677 13.750690 1.743718 0.000000 8.055901 9.768427 1.015254 6.389855 7.036066 7.113629 6.998929 4.872282 7.108307 4.562119 7.819811 4.070513 8.559285 7.990066 3.377906 8.632655 2.671791 8.729701 2.107746 9.769282 10.710056 10.180982 11.906813 11.436875 12.247187 6.929759 8.109424 6.731105 7.709164 6.157907 7.839679 6.730225 5.512893 8.048733 4.775378 8.995093 7.873995 8.310009 3.710404 9.387528 2.476240 10.596192 9.647409 10.402653 10.021807 0.000000 8.035739 10.316055 1.015221 6.395596 7.142105 6.976060 7.213821 4.876234 7.228060 4.077042 8.264237 4.564035 8.354683 8.254377 2.675658 9.182489 3.378660 9.198726 2.108320 9.675750 10.720945 10.062272 11.975492 11.392427 12.288477 6.666519 8.216405 7.094460 7.350894 5.956288 8.031382 6.625119 4.782610 8.550815 5.513516 8.599828 7.618728 8.497158 2.485654 10.053491 3.705531 10.629920 9.440598 11.051558 10.508861 1.743621 0.000000 4.959756 12.226011 12.293285 8.453503 6.934203 6.369004 9.207235 9.289837 10.563307 9.924651 8.835026 9.708147 4.732989 11.447993 10.862894 9.865397 10.656751 11.148047 11.219965 3.449112 2.176480 3.916127 1.096388 3.438427 2.179789 8.635773 6.492946 6.912853 6.590782 7.107962 4.917001 11.033275 9.852205 7.863574 9.476058 5.096475 5.580904 12.488509 11.468326 9.787838 11.124354 2.524462 5.013705 12.189374 13.138657 12.680640 12.806997 0.000000 5.846819 14.637080 11.521394 9.673646 8.300025 7.145194 10.876188 9.889184 12.176927 10.080170 10.917709 10.191872 4.732933 13.341849 10.546390 12.197277 10.647160 13.372837 10.829272 3.451193 3.920764 2.178440 3.439530 1.096199 2.180218 9.845525 8.425424 8.215605 7.439063 7.271894 5.778967 12.354797 10.069470 10.048443 10.290015 5.217748 4.729151 14.320910 10.882597 12.367512 11.061396 5.015796 2.504741 14.791434 15.477488 11.882102 11.819159 4.347036 0.000000 6.194216 14.312844 12.895266 10.021178 8.513332 7.649432 10.984793 10.569287 12.349932 11.017344 10.753727 10.894279 5.468277 13.357228 11.726198 11.887752 11.602512 13.163856 12.016664 3.943433 3.446453 3.444403 2.183695 2.181843 1.096072 10.218363 8.328606 8.412876 7.922413 8.106593 6.080214 12.708115 10.983748 9.784220 10.782216 5.912011 5.933075 14.390794 12.212495 11.871542 12.006067 4.361243 4.348750 14.322976 15.217178 13.240725 13.319947 2.514240 2.514446 0.000000 C22H25N3 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 0 306.2554999999998 AuxInfo=1/0/N:25,23,24,21,22,9,11,10,12,14,16,15,17,5,6,13,20,7,8,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:50NNNCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s7;s8;s7;s8;s1;s9;s10;s11;s12;s2s14s16;s3s15s17;s13;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;s21;s22;s2;s2;s3;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2549895 0.0902681 0.0702974 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= 20100 NPrTT= 102075 LenC2= 15870 LenP2D= 48172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.75D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1015.80159439750 -1015.94724924596 -0.145654848452 -1016.18101714312 -0.233767897164 -1016.17328364624 0.007733496878 -1016.21249302199 -0.039209375745 -1016.21420536971 -0.001712347725 -1016.21422503484 -0.000019665129 -1016.21424398884 -0.000018953998 -1016.21440865291 -0.000164664073 -1016.21440860546 0.000000047456 -1016.21440912120 -0.000000515738 -1016.21440919195 -0.000000070755 -1016.21440922485 -0.000000032901 -1016.21440922554 -0.000000000688 -1016.21440922560 -0.000000000060 -1016.21440922565 -0.000000000046 -1016.21440923 16 1.010783704851e+03 -6.206343263392e+03 2.257138276938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212475. IVT= 293350 IEndB= 293350 NGot= 2818572288 MDV= 1798995114 LenX= 1798995114 LenY= 1798904673 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= 45150 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= 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= 2818571484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032933885. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.98D+02 1.08D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.35D+02 1.75D+00. 150 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 3.92D-01 6.48D-02. 150 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.31D-04 1.83D-03. 91 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.50D-08 1.43D-05. 6 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.76D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.12D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 700 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.026 14.382 306.610 -8.414 19.505 182.752 461.037 19.781 567.600 -21.307 60.381 371.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4408.900S Mon May 1 13:51:00 2017 -13.99978 -13.99796 -13.97029 -9.94029 -9.93793 -9.91501 -9.90487 -9.90360 -9.89856 -9.89765 -9.89642 -9.89596 -9.89535 -9.89035 -9.88961 -9.88896 -9.88891 -9.88871 -9.88830 -9.88802 -9.88737 -9.88701 -9.88618 -9.88614 -9.88207 -0.83087 -0.82891 -0.81424 -0.76443 -0.76092 -0.74459 -0.70743 -0.68190 -0.66267 -0.66112 -0.65930 -0.64562 -0.64368 -0.59973 -0.57210 -0.54990 -0.54359 -0.53493 -0.53014 -0.52623 -0.51405 -0.49638 -0.46536 -0.46459 -0.46239 -0.46099 -0.45052 -0.42642 -0.41322 -0.41057 -0.40034 -0.39701 -0.38324 -0.38094 -0.37422 -0.37124 -0.36835 -0.36252 -0.36156 -0.35870 -0.35652 -0.35048 -0.33570 -0.32940 -0.32705 -0.31526 -0.31508 -0.30480 -0.30292 -0.29324 -0.28810 -0.28591 -0.28117 -0.27718 -0.26978 -0.25485 -0.24680 -0.21560 -0.21153 -0.20971 -0.20865 -0.16612 -0.15822 -0.15339 -0.02807 -0.02756 -0.02491 -0.02092 -0.00744 0.00142 0.06287 0.06481 0.07935 0.09590 0.09951 0.10352 0.10677 0.10924 0.11138 0.11238 0.11366 0.11453 0.11968 0.12742 0.13963 0.14117 0.14478 0.15043 0.15570 0.15883 0.16437 0.16610 0.16725 0.17230 0.17367 0.17650 0.17966 0.18259 0.18575 0.19490 0.20315 0.21126 0.21386 0.21949 0.22169 0.23457 0.23495 0.23796 0.24482 0.25313 0.25903 0.26401 0.27295 0.28089 0.28231 0.28439 0.28821 0.29204 0.29588 0.30026 0.30417 0.30986 0.31443 0.31699 0.32429 0.33155 0.33621 0.34622 0.34780 0.35217 0.35549 0.35855 0.36175 0.36516 0.36733 0.36903 0.37012 0.37527 0.37800 0.38571 0.39040 0.39335 0.40406 0.40713 0.40826 0.41237 0.41726 0.41908 0.42526 0.42634 0.43251 0.43765 0.43948 0.44361 0.44451 0.44702 0.44827 0.45742 0.45997 0.46739 0.47168 0.47356 0.48654 0.49208 0.49846 0.50245 0.50836 0.51416 0.52071 0.52444 0.53041 0.54342 0.56565 0.58085 0.59267 0.59777 0.61308 0.61894 0.62888 0.63600 0.63856 0.64248 0.65121 0.66511 0.66820 0.67015 0.68158 0.69503 0.71278 0.72288 0.73469 0.74055 0.75880 0.77071 0.78608 0.78661 0.81015 0.81886 0.82413 0.86660 0.87181 0.88985 0.90033 0.91410 0.91552 0.91731 0.93116 0.94574 0.94675 0.96078 0.96621 0.97186 0.98234 0.99032 1.00285 1.01040 1.03045 1.04056 1.05023 1.05638 1.06277 1.06518 1.07434 1.08470 1.09838 1.12003 1.12488 1.13965 1.15057 1.16078 1.16392 1.19133 1.19391 1.20316 1.22585 1.23373 1.26927 1.29651 1.31626 1.33859 1.37136 1.38128 1.39359 1.42633 1.45995 1.48383 1.48668 1.49822 1.54000 1.62246 22.30607 22.34104 22.39166 22.54140 22.55993 22.56500 22.58105 22.58625 22.59716 22.60038 22.62814 22.65359 22.66472 22.67310 22.69157 22.70173 22.73193 22.73688 22.75404 22.78671 22.79787 22.81337 31.50079 31.50296 31.53471 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.297396 -0.700296 -0.699060 -0.366629 -0.448084 -0.391836 0.479868 0.558808 -0.389475 -0.467106 -0.421894 -0.388955 -0.478890 -0.429075 -0.426343 -0.446942 -0.421359 0.494074 0.488538 0.421692 -0.388154 -0.437888 -0.224690 -0.224180 -0.244940 0.206511 0.224935 0.187912 0.197181 0.215123 0.246225 0.230749 0.225381 0.242859 0.237455 0.221119 0.194286 0.210690 0.211592 0.210220 0.210807 0.273598 0.230907 0.300889 0.300717 0.301310 0.300508 0.222297 0.222176 0.224769 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 N N N C C C C C C C C C C C C C C C C C C C C C C -0.051171 -0.098691 -0.097242 -0.160118 -0.035237 0.020467 0.479868 0.558808 -0.158726 -0.241726 -0.179035 -0.151500 -0.063485 -0.218386 -0.214751 -0.236721 -0.210552 0.494074 0.488538 0.421692 -0.114556 -0.206982 -0.002394 -0.002004 -0.020171 0.00000 -1.13061657e+00 6.79533544e-01 -5.05291483e-01 2.95026229e+02 1.43821933e+01 3.06609574e+02 -8.41387098e+00 1.95052365e+01 1.82751922e+02 -5.4088 -0.0005 0.0003 0.0004 3.4220 5.8341 15.5340 17.3829 24.7672 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 15.3980 17.2849 24.7370 29.6333 34.9315 41.9456 49.6454 87.3552 103.0039 115.6483 139.5845 149.4811 169.6298 198.8097 211.8996 250.2286 260.2910 306.0220 313.2283 318.7715 334.3285 356.0063 358.7318 363.6402 376.0495 387.6533 403.3624 407.4864 408.1694 412.1231 469.1879 497.4713 507.8096 527.7299 561.9904 582.5193 597.4481 616.8365 637.1430 641.4017 690.9182 702.9025 710.3897 730.2532 745.0788 748.8476 794.2503 810.1359 811.2004 816.4267 817.5698 822.3286 826.4912 847.3068 852.9863 859.1637 914.3115 939.5353 941.0173 955.7675 956.0809 968.2802 981.7781 989.4694 996.3588 998.2332 1001.9489 1010.4235 1012.4421 1022.0476 1024.3502 1026.4712 1076.7867 1078.3187 1096.5385 1126.6770 1135.2134 1137.7878 1163.1742 1168.9635 1179.6922 1184.7926 1192.0871 1198.3803 1205.3272 1211.9903 1231.0728 1249.7680 1271.3979 1291.3430 1301.5238 1309.1233 1311.4074 1313.9587 1326.4425 1329.1067 1344.7131 1376.8732 1380.9857 1385.5387 1392.5715 1431.9907 1432.9286 1439.7797 1450.1244 1464.3913 1475.0576 1483.9721 1496.5388 1513.7755 1519.2456 1579.6485 1582.3394 1593.4425 1614.7970 1629.7328 1631.6102 1641.5783 1643.9207 2855.2071 2890.9620 2946.6093 2963.9441 2965.7032 2982.1317 3041.1439 3101.8488 3107.0750 3108.4569 3111.4012 3111.9159 3121.8467 3126.3748 3131.3929 3135.2533 3135.5341 3149.5567 3150.1896 3161.5971 3423.9123 3569.0128 3569.4848 3709.7602 3710.1886 4.6503 3.6636 3.8038 4.4789 4.5009 4.0982 4.1155 4.1476 3.9082 2.0789 4.1890 4.3029 4.1487 3.6375 3.5034 4.0365 3.2595 1.6684 1.2350 2.3178 4.8723 1.0464 1.0464 3.6726 3.2889 3.0565 3.1964 2.8552 2.7402 3.0512 3.0931 3.5313 3.4613 3.2917 2.5620 3.5462 4.7819 6.2866 6.8150 6.5173 1.6500 2.5611 1.6726 3.0502 2.3334 1.7962 3.0674 3.3336 1.6221 1.3233 1.3882 3.1346 2.3663 1.7781 3.4686 1.2493 1.3438 1.3786 1.4132 1.3606 1.3628 1.8921 1.3803 6.1406 1.5817 2.4816 2.6873 1.7584 1.5690 1.8929 1.9314 2.1347 2.8441 1.6190 2.0059 1.2618 1.3211 3.9851 1.1508 1.0601 1.1105 1.1801 1.3161 1.7362 2.0867 2.3585 1.3252 1.4355 1.3510 1.3238 1.2963 2.8372 2.8256 1.4055 1.3048 1.2797 1.4456 2.7360 4.3563 4.8649 2.3098 3.4098 3.2007 2.1347 1.2067 1.0852 1.3559 1.6486 1.0924 2.9992 2.9543 6.6839 6.5917 6.1745 6.1489 2.0542 1.7139 1.8844 2.2808 1.0712 1.0673 1.0798 1.0681 1.0857 1.0864 1.0997 1.0866 1.0866 1.0868 1.0866 1.0884 1.0866 1.0958 1.0962 1.0965 1.0924 1.0939 1.0952 1.1007 1.0742 1.0447 1.0447 1.1040 1.1040 0.0006 0.0006 0.0014 0.0023 0.0032 0.0042 0.0060 0.0186 0.0244 0.0164 0.0481 0.0566 0.0703 0.0847 0.0927 0.1489 0.1301 0.0921 0.0714 0.1388 0.3209 0.0781 0.0793 0.2861 0.2740 0.2706 0.3064 0.2793 0.2690 0.3053 0.4012 0.5149 0.5259 0.5401 0.4767 0.7090 1.0057 1.4093 1.6300 1.5797 0.4641 0.7455 0.4973 0.9584 0.7632 0.5935 1.1401 1.2891 0.6289 0.5197 0.5467 1.2489 0.9523 0.7521 1.4869 0.5434 0.6619 0.7170 0.7373 0.7323 0.7340 1.0452 0.7839 3.5422 0.9251 1.4569 1.5895 1.0577 0.9476 1.1650 1.1940 1.3252 1.9429 1.1091 1.4210 0.9437 1.0031 3.0395 0.9174 0.8535 0.9105 0.9760 1.1020 1.4691 1.7862 2.0412 1.1833 1.3210 1.2866 1.3006 1.2937 2.8649 2.8631 1.4297 1.3526 1.3319 1.5402 3.0560 4.8950 5.5025 2.6391 4.1196 3.8720 2.6072 1.4951 1.3711 1.7382 2.1390 1.4415 4.0492 4.0175 9.8265 9.7241 9.2369 9.4467 3.2146 2.6882 2.9918 3.6315 5.1451 5.2556 5.5239 5.5287 5.6264 5.6924 5.9921 6.1595 6.1804 6.1869 6.1976 6.2099 6.2397 6.3106 6.3333 6.3504 6.3276 6.3931 6.4033 6.4825 7.4194 7.8402 7.8424 8.9521 8.9540 0.0514 0.0920 0.0974 0.1872 0.8081 0.2042 1.1493 0.3039 4.8605 3.4298 1.1100 3.6281 0.4692 4.6863 0.2382 2.3212 1.2200 154.3254 281.1575 163.8798 20.9995 0.4315 0.4197 3.5320 4.1830 0.9280 0.3233 0.1617 0.4058 0.1651 8.8747 5.5279 9.4789 12.1554 31.6040 12.3414 1.9483 0.5095 0.1241 0.1304 52.4879 11.5157 63.6932 0.3969 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