Gaussian 09 GINC-KIMIK2035 CBGUSER 000294310 EM64L-G09RevD.01 23-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 286.22279999999984 0 1 AuxInfo=1/0/N:21,16,12,10,8,6,5,7,9,22,23,19,20,11,14,17,18,15,13,2,3,4,1/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:50O1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s2s11;s2;s3s4s14;s12;s3;s4s17;s17;s18;s16;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s16;s3;s19;s20;s22;s23;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23168.inp" -scrdir="/scratch/" chk=000294310.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 000294310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 17 17 18 19 19 20 20 21 21 22 22 23 13 13 14 42 15 17 44 15 18 6 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 16 38 39 15 40 41 21 43 18 19 20 22 45 23 46 49 50 23 47 48 1.2232 1.4027 1.4799 1.0149 1.4176 1.4031 1.0152 1.3474 1.4084 1.5345 1.5349 1.1075 1.1076 1.5347 1.1071 1.1073 1.5326 1.1072 1.1073 1.5343 1.1072 1.1074 1.5348 1.11 1.1088 1.5358 1.1071 1.1077 1.5125 1.1109 1.1096 1.5006 1.111 1.109 1.4989 1.1182 1.1208 1.3316 1.0919 1.4424 1.4077 1.4098 1.3833 1.0853 1.3827 1.0883 1.0798 1.0797 1.4221 1.0897 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 13 13 14 15 15 17 15 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 16 16 38 1 1 2 2 2 2 15 15 40 3 3 4 12 12 21 3 3 18 4 4 17 17 17 22 18 18 23 16 16 49 19 19 23 20 20 22 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 42 42 17 44 44 18 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 16 38 39 38 39 39 2 11 11 15 40 41 40 41 41 4 14 14 21 43 43 18 19 19 17 20 20 22 45 45 23 46 46 49 50 50 23 47 47 22 48 48 120.3268 121.8449 116.0403 106.3718 125.6844 127.8153 105.7119 111.4084 109.8841 109.8738 109.9185 109.8903 105.7091 111.3644 109.9202 109.9111 109.8593 109.8254 105.8111 111.0998 109.7785 109.7489 110.121 110.0908 105.8693 111.3722 109.9012 109.8599 109.9076 109.8864 105.7615 111.4213 110.5201 110.4612 109.541 109.634 105.0697 111.3981 109.9295 110.0 109.9774 109.5288 105.8571 110.7179 109.9064 109.796 109.481 110.9108 105.9168 111.6079 110.0728 109.7816 108.794 111.0524 105.3403 120.0267 125.0359 114.9271 111.8781 109.1085 109.1814 109.7397 109.6868 107.1255 112.4462 121.5391 126.0075 123.6959 114.8493 121.4498 105.8584 132.5442 121.5964 109.6086 130.5215 119.8699 116.9714 120.9387 122.0898 117.8423 119.7463 122.4113 123.2057 123.9583 112.836 121.9196 119.7702 118.3102 121.8002 119.8931 118.3067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 42 42 13 13 13 42 42 42 17 17 44 44 15 15 44 44 18 18 15 15 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 36 36 37 37 10 10 38 38 39 39 2 2 40 40 41 41 12 12 43 43 3 3 19 19 3 3 18 18 4 4 17 17 17 17 45 45 18 18 46 46 19 19 47 47 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 15 15 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 1 11 1 11 15 40 41 15 40 41 4 14 4 14 18 19 18 19 3 14 17 20 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 16 38 39 16 38 39 16 38 39 1 2 1 2 1 2 21 43 21 43 21 43 3 4 3 4 3 4 49 50 49 50 4 20 4 20 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 20 48 20 48 -2.4995 178.612 -166.666 14.4456 -74.3748 164.004 47.2297 90.6761 -30.9452 -147.7194 0.4775 179.5582 176.6154 -4.3038 -0.555 179.8198 -176.584 3.7909 -0.177 -179.2085 -0.1878 179.8107 -179.9494 58.0618 -58.0099 57.982 -64.0067 179.9216 -57.9237 -179.9125 64.0158 179.9775 -57.9767 57.99 -57.9738 64.072 -179.9614 57.9613 -179.9929 -64.0262 -179.9919 -57.9497 58.0212 -57.9679 64.0743 -179.9548 58.0189 -179.9389 -63.968 179.7936 -58.1681 57.6778 57.9472 179.9855 -64.1686 -58.418 63.6203 179.4662 -179.9388 57.8936 -58.291 58.0227 -64.1448 179.6705 -57.9673 179.8651 63.6805 177.2809 56.2051 -59.9199 54.6785 -66.3974 177.4776 -60.1268 178.7974 62.6724 179.8304 -59.2617 56.2532 -58.0297 62.8783 178.3931 57.9094 178.8174 -65.6678 -11.1432 167.6815 110.1841 -70.9912 -133.2926 45.5321 -136.7847 44.0131 101.5646 -77.6376 -13.93 166.8678 71.5247 -109.5255 -167.2181 11.7317 -49.7883 129.1614 -178.9859 1.0404 0.1655 -179.8082 0.4742 -179.5246 -179.8501 0.1512 179.5049 -0.3995 -0.0718 -179.9761 179.8614 -0.1777 -0.1402 179.8207 -0.0119 -179.9667 179.8913 -0.0636 0.0596 -179.9944 -179.9001 0.0459 0.0181 -179.9287 179.9736 0.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 300 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= 18528 NPrTT= 93229 LenC2= 12649 LenP2D= 38711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.44D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00213 0.00253 0.00262 0.00278 0.00297 0.00316 0.00326 0.00402 0.00513 0.00697 0.01222 0.01492 0.01670 0.01688 0.01753 0.01775 0.01967 0.02022 0.02071 0.02150 0.02167 0.02198 0.02814 0.02958 0.02993 0.03137 0.03419 0.03431 0.03449 0.03464 0.03502 0.03619 0.03946 0.04002 0.04160 0.04692 0.04771 0.04774 0.04783 0.04802 0.04843 0.04917 0.05318 0.05415 0.06129 0.06934 0.08225 0.08332 0.08397 0.08409 0.08418 0.08433 0.08947 0.09404 0.10140 0.11837 0.12168 0.12201 0.12221 0.12274 0.12313 0.12717 0.13015 0.13764 0.14023 0.15356 0.15573 0.15847 0.15997 0.16000 0.16002 0.16004 0.16014 0.17899 0.20514 0.21143 0.21629 0.21798 0.21870 0.21912 0.21932 0.21998 0.22144 0.22586 0.23392 0.23768 0.24510 0.24553 0.24871 0.25158 0.25596 0.27728 0.28754 0.28986 0.28995 0.29019 0.29164 0.30374 0.31095 0.31618 0.31906 0.32012 0.32238 0.32492 0.32608 0.32650 0.32653 0.32717 0.32846 0.32856 0.32875 0.32884 0.32894 0.32900 0.32906 0.32916 0.33001 0.33167 0.33481 0.33998 0.34574 0.34851 0.34921 0.35013 0.35086 0.35467 0.36047 0.37246 0.39324 0.41287 0.41579 0.42144 0.42788 0.44193 0.44777 0.44890 0.45210 0.47213 0.49055 0.53866 0.59276 0.63982 0.78325 RFO step: Lambda=-4.93228166D-09. 1 2 0.00039781 0.00000011 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.41608 2.60728 2.80341 1.92939 2.64105 2.64293 1.94477 2.54409 2.67650 2.92040 2.92010 2.09771 2.09725 2.91990 2.09819 2.09766 2.91794 2.09850 2.09826 2.91982 2.09834 2.09772 2.92588 2.09021 2.09484 2.93348 2.09765 2.09452 2.88715 2.09529 2.09297 2.86144 2.10020 2.09303 2.84463 2.08006 2.09046 2.56449 2.08343 2.72427 2.66633 2.67173 2.66655 2.06899 2.66441 2.06800 2.07117 2.07391 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2.91991 2.09819 2.09767 2.91794 2.09850 2.09826 2.91982 2.09834 2.09772 2.92589 2.09022 2.09482 2.93351 2.09764 2.09452 2.88722 2.09528 2.09297 2.86147 2.10019 2.09304 2.84462 2.08005 2.09045 2.56451 2.08343 2.72426 2.66633 2.67175 2.66656 2.06899 2.66441 2.06800 2.07118 2.07393 2.69681 2.07077 2.07033 2.12653 2.08539 2.07026 1.87373 2.12265 2.28328 1.82501 1.97658 1.90757 1.90732 1.90851 1.90563 1.85424 1.97629 1.90808 1.90706 1.90726 1.90690 1.85428 1.96968 1.90666 1.90632 1.91591 1.90647 1.85528 1.97570 1.90853 1.90722 1.90747 1.90704 1.85393 1.96348 1.92363 1.91397 1.88856 1.91061 1.86060 1.96971 1.90928 1.91490 1.90670 1.90322 1.85657 1.95644 1.89590 1.92728 1.87381 1.93880 1.86815 1.96927 1.88936 1.91393 1.90863 1.91706 1.86231 2.11671 2.13106 2.03538 1.98946 1.89592 1.87976 1.88248 1.91539 1.89925 1.97298 2.11945 2.19047 2.19076 2.01764 2.07476 1.82992 2.31967 2.13359 1.92307 2.26609 2.09402 2.03856 2.13010 2.11453 2.05906 2.09979 2.12434 2.12513 2.12004 2.03801 2.12246 2.08142 2.07930 2.11868 2.08657 2.07794 0.03549 -3.11377 -3.05727 0.07666 -1.26680 2.91713 0.86278 1.82637 -0.27289 -2.32724 0.00927 3.12678 3.07000 -0.09567 -0.01003 3.13327 -3.06061 0.08269 -0.00403 -3.12038 -0.00262 3.14105 -3.13827 1.01400 -1.00857 1.01258 -1.11833 -3.14090 -1.00981 -3.14072 1.11990 3.12770 -1.01901 1.00355 -1.02367 1.11280 3.13536 0.99830 3.13477 -1.12586 3.13685 -1.01525 1.00725 -1.01498 1.11612 3.13861 1.00705 3.13814 -1.12254 3.13822 -1.03560 1.00752 1.00695 3.11631 -1.12375 -1.02089 1.08847 3.13159 -3.13841 1.01819 -1.01225 1.01309 -1.11350 3.13925 -1.00871 -3.13530 1.11745 3.01102 0.94334 -1.10034 0.88166 -1.18602 3.05349 -1.13956 3.07594 1.03227 -3.10215 -0.98741 1.03809 -0.97410 1.14064 -3.11705 1.04830 -3.12014 -1.09465 -0.82212 2.32720 1.25859 -1.87527 -2.98754 0.16179 -2.13459 0.99894 2.04483 -1.10482 0.00661 3.14014 1.16235 -2.00646 -3.01406 0.10031 -0.94749 2.16689 3.13675 -0.00505 0.00346 -3.13834 0.00801 -3.13543 -3.13506 0.00468 3.13652 -0.00215 -0.00312 3.14140 3.13601 -0.00500 -0.00333 3.13884 0.00043 -3.13978 3.13913 -0.00108 0.00074 -3.14131 -3.14144 -0.00031 0.00075 -3.14039 3.14096 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002645 0.000398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 17 17 18 19 19 20 20 21 21 22 22 23 13 13 14 42 15 17 44 15 18 6 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 16 38 39 15 40 41 21 43 18 19 20 22 45 23 46 49 50 23 47 48 1.2785 1.3797 1.4835 1.021 1.3976 1.3986 1.0291 1.3463 1.4163 1.5454 1.5453 1.1101 1.1098 1.5451 1.1103 1.11 1.5441 1.1105 1.1104 1.5451 1.1104 1.1101 1.5483 1.1061 1.1085 1.5523 1.11 1.1084 1.5278 1.1088 1.1076 1.5142 1.1114 1.1076 1.5053 1.1007 1.1062 1.3571 1.1025 1.4416 1.411 1.4138 1.4111 1.0949 1.4099 1.0943 1.096 1.0975 1.4271 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 13 13 14 15 15 17 15 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 16 16 38 1 1 2 2 2 2 15 15 40 3 3 4 12 12 21 3 3 18 4 4 17 17 17 22 18 18 23 16 16 49 19 19 23 20 20 22 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 42 42 17 44 44 18 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 16 38 39 38 39 39 2 11 11 15 40 41 40 41 41 4 14 14 21 43 43 18 19 19 17 20 20 22 45 45 23 46 46 49 50 50 23 47 47 22 48 48 121.8431 119.4846 118.6153 107.3562 121.6168 130.8257 104.5651 113.2491 109.2959 109.2818 109.3491 109.1858 106.2392 113.2324 109.3251 109.2665 109.2775 109.2587 106.242 112.8543 109.2427 109.2257 109.773 109.2319 106.2998 113.1989 109.3509 109.2763 109.2894 109.2655 106.2217 112.4991 110.2186 109.6613 108.2041 109.4691 106.6061 112.8555 109.394 109.7148 109.247 109.0478 106.373 112.0925 108.6253 110.4254 107.3601 111.0904 107.0373 112.8327 108.2522 109.6617 109.355 109.8395 106.7011 121.2791 122.0967 116.6227 113.9866 108.6271 107.7047 107.8579 109.7445 108.8186 113.0441 121.4348 125.5051 125.5217 115.6004 118.8763 104.8472 132.9077 122.245 110.1839 129.8376 119.9784 116.8013 122.0453 121.1532 117.9755 120.3092 121.7153 121.7609 121.4697 116.7694 121.608 119.2564 119.1355 121.3914 119.5507 119.0579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 42 42 13 13 13 42 42 42 17 17 44 44 15 15 44 44 18 18 15 15 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 36 36 37 37 10 10 38 38 39 39 2 2 40 40 41 41 12 12 43 43 3 3 19 19 3 3 18 18 4 4 17 17 17 17 45 45 18 18 46 46 19 19 47 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 15 15 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 1 11 1 11 15 40 41 15 40 41 4 14 4 14 18 19 18 19 3 14 17 20 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 16 38 39 16 38 39 16 38 39 1 2 1 2 1 2 21 43 21 43 21 43 3 4 3 4 3 4 49 50 49 50 4 20 4 20 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 20 48 20 2.0384 -178.404 -175.18 4.3776 -72.5747 167.1489 49.4432 104.6671 -15.6094 -133.3151 0.5304 179.1512 175.899 -5.4803 -0.5797 179.5209 -175.3661 4.7345 -0.2245 -178.7789 -0.1595 179.9668 -179.8208 58.0881 -57.7963 58.006 -64.0851 -179.9696 -57.8674 -179.9585 64.157 179.212 -58.3785 57.5065 -58.6444 63.7651 179.6501 57.205 179.6145 -64.5005 179.7211 -58.1766 57.7036 -58.1612 63.9411 179.8213 57.6923 179.7947 -64.3252 179.8042 -59.3392 57.7258 57.6924 178.5489 -64.386 -58.4938 62.3628 179.4279 -179.8222 58.3323 -58.0019 58.0411 -63.8044 179.8614 -57.7987 -179.6442 64.0216 172.5126 54.0477 -63.0456 50.5073 -67.9575 174.9491 -65.3003 176.2349 59.1416 -177.7388 -56.5739 59.4772 -55.8104 65.3544 -178.5945 60.0655 -178.7697 -62.7186 -47.1191 133.3273 72.0921 -107.4616 -171.1908 9.2555 -122.3349 57.2061 117.1288 -63.3301 0.3498 179.8908 66.5959 -114.9633 -172.6971 5.7437 -54.2915 124.1493 179.7271 -0.284 0.1998 -179.8113 0.4679 -179.644 -179.6192 0.2688 179.7061 -0.1244 -0.1789 179.9907 179.6721 -0.2925 -0.1911 179.8444 0.0249 -179.8955 179.857 -0.0634 0.0426 -179.9831 -179.9934 -0.019 0.0425 -179.932 179.963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:21,16,12,10,8,6,5,7,9,22,23,19,20,11,14,17,18,15,13,2,3,4,1/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:50O1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s2s11;s2;s3s4s14;s12;s3;s4s17;s17;s18;s16;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s16;s3;s19;s20;s22;s23;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276183 0.000000 2.847527 3.176293 0.000000 4.489431 3.486343 2.298622 0.000000 5.190165 6.279304 7.672933 9.179094 0.000000 6.645897 7.517039 9.052198 10.440008 1.534520 0.000000 4.316431 4.984452 6.714076 7.967656 1.534872 2.535746 0.000000 7.674002 8.803952 10.106696 11.669376 2.534952 1.534715 3.900310 0.000000 2.801342 3.775128 5.336793 6.727225 2.529482 3.895631 1.532582 5.064430 0.000000 9.085334 10.050343 11.473311 12.935847 3.899358 2.534875 5.070621 1.534283 6.391399 0.000000 2.430682 2.458331 4.587864 5.554240 3.896615 5.070033 2.534305 6.394426 1.534829 7.604900 0.000000 10.184161 11.334429 12.581400 14.176505 5.071092 3.900964 6.398172 2.536140 7.600568 1.535774 8.914447 0.000000 1.223243 1.402673 3.272720 4.359372 5.036234 6.365675 3.870904 7.571026 2.507146 8.882685 1.512484 10.107077 0.000000 2.771140 1.479946 2.545420 2.537091 7.528956 8.847872 6.333462 10.063427 5.000377 11.370806 3.845241 12.599292 2.500817 0.000000 3.180521 2.467821 1.417592 1.347406 8.053965 9.380722 6.907044 10.562558 5.573766 11.879502 4.502103 13.082361 3.168277 1.498896 0.000000 11.538386 12.560465 13.907455 15.419409 6.369365 5.046300 7.582022 3.871106 8.883598 2.511484 10.116258 1.500555 11.382326 13.873078 14.365072 0.000000 4.168044 4.367919 1.403119 2.329761 8.688134 10.010734 7.748849 11.047967 6.464610 12.377894 5.720213 13.472366 4.538341 3.691727 2.258233 14.773305 0.000000 4.974846 4.492537 2.270536 1.408450 9.551291 10.817141 8.450603 11.967834 7.220213 13.245240 6.219970 14.425934 5.061149 3.661717 2.197057 15.681174 1.442397 0.000000 5.038454 5.616289 2.573210 3.662772 9.155374 10.452824 8.377941 11.370679 7.156433 12.694748 6.629936 13.697913 5.561945 5.042899 3.651595 15.001832 1.407697 2.487925 0.000000 6.344819 5.823036 3.606496 2.559602 10.748244 11.962499 9.650997 13.110480 8.489958 14.348719 7.488233 15.528057 6.412625 5.011398 3.583769 16.753052 2.468514 1.409807 2.882162 0.000000 12.550369 13.654374 14.825757 16.394609 7.439066 6.163144 8.682946 4.936433 9.952860 3.665934 11.208467 2.498374 12.446695 14.946415 15.358528 1.331594 15.624564 16.574397 15.757376 17.599757 0.000000 6.349871 6.675766 3.747092 4.179104 10.367377 11.605252 9.551973 12.542743 8.397532 13.818243 7.788123 14.833299 6.767235 6.038944 4.561611 16.098701 2.379406 2.790820 1.383322 2.450875 16.815473 0.000000 6.904164 6.763328 4.147033 3.752918 11.096768 12.304170 10.128045 13.354776 8.990265 14.595507 8.163630 15.698205 7.129627 6.026718 4.535792 16.929948 2.774100 2.391730 2.452812 1.382729 17.694626 1.422119 0.000000 5.203929 6.415038 7.873722 9.442479 1.107458 2.176516 2.177266 2.766099 2.760483 4.193514 4.188691 5.190574 5.165077 7.585514 8.237129 6.551791 8.988397 9.880426 9.499824 11.142372 7.661467 10.774901 11.525674 0.000000 5.098288 6.471515 7.394549 9.076571 1.107576 2.176472 2.176993 2.765522 2.759992 4.193164 4.190362 5.189482 5.143279 7.618650 7.960121 6.549830 8.311897 9.290528 8.623119 10.439270 7.482300 9.822848 10.657487 1.765616 0.000000 6.981152 7.595110 9.474574 10.700680 2.176724 1.107120 2.768101 2.176116 4.192205 2.765522 5.191663 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12.271889 5.174365 4.496739 13.178991 13.416678 0.000000 2.689649 2.103009 2.803191 3.262931 7.365211 8.823638 6.391555 9.894901 4.895351 11.321361 4.154335 12.444667 2.714702 1.106224 2.148208 13.816961 4.056799 4.235580 5.310841 5.600650 14.856276 6.423632 6.544801 7.237411 7.369600 9.022605 9.127360 6.656141 6.811438 9.804200 9.895304 4.900189 4.687389 11.482872 11.564571 4.829037 4.461731 12.339421 12.462647 1.794678 0.000000 3.225172 1.020990 3.986856 3.949886 6.327638 7.514280 4.994176 8.844708 3.911013 10.065649 2.612181 11.392627 2.081514 2.166563 3.162004 12.598334 5.082835 5.039340 6.340500 6.290407 13.709264 7.345175 7.325285 6.348863 6.703457 7.428257 7.731867 4.856580 5.321249 8.863286 9.115079 4.484426 3.942213 10.007831 10.234525 3.206495 2.255878 11.377285 11.617648 2.343447 2.922461 0.000000 12.121817 12.749770 14.793160 16.130667 6.742678 5.337113 7.880362 4.303579 9.255928 2.866706 10.433572 2.225091 11.778306 14.097995 14.976454 1.102501 15.914864 16.702386 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13.977811 6.328878 5.609419 6.701998 15.960735 3.046711 0.000000 7.097744 6.338003 4.431326 2.876976 12.115357 13.325016 10.777528 14.656679 9.598117 15.880879 8.257016 17.209430 7.102406 5.412963 4.113588 18.423960 3.468203 2.181308 3.995379 1.094339 19.350066 3.473307 2.192664 12.374775 12.103855 13.470812 13.220489 10.952350 10.654441 14.875750 14.645062 9.565101 9.914652 16.009945 15.798864 8.150404 8.436916 17.364726 17.210991 5.370103 6.072469 6.606068 18.610954 5.447364 5.090223 0.000000 7.095555 7.707258 4.711160 5.310076 11.902496 13.045240 10.799892 14.206006 9.730317 15.390841 8.739508 16.587635 7.693911 7.090943 5.626986 17.793130 3.402787 3.912143 2.168708 3.454247 18.471170 1.095800 2.181766 12.399918 11.533929 13.507243 12.715034 11.350417 10.405588 14.629392 13.896956 9.256712 10.319530 15.790405 15.117394 8.319226 9.389205 16.919509 16.332853 7.695103 7.403615 8.338215 18.205263 5.206881 2.513091 4.365153 0.000000 7.984937 7.876710 5.255411 4.712827 12.992062 14.154932 11.728462 15.434113 10.613012 16.623933 9.386595 17.913174 8.281071 7.073943 5.588887 19.109677 3.890810 3.417263 3.456349 2.170689 19.901969 2.180731 1.095572 13.398782 12.805464 14.450171 13.899901 12.079234 11.426029 15.782032 15.275518 10.363583 11.096280 16.882448 16.412903 9.069085 9.789091 18.181918 17.786397 7.336496 7.587011 8.307845 19.404882 6.096100 4.360830 2.525663 2.492716 0.000000 13.710134 14.602683 16.335972 17.854545 8.470739 7.089380 9.651966 5.959101 11.007052 4.546700 12.211537 3.549846 13.516506 15.925303 16.680903 2.146793 17.380884 18.288072 17.733760 19.501915 1.096014 18.977989 19.813824 8.734891 8.572395 7.218684 7.023058 9.752598 9.597873 6.324785 6.106183 11.099109 11.218319 4.738772 4.438938 12.120910 12.357920 4.163448 3.772256 16.586558 15.830455 14.576987 2.466636 15.474384 17.153465 20.233802 19.376564 20.786878 0.000000 12.633501 13.763154 15.263603 16.931706 7.587755 6.379016 8.875655 5.112453 10.105170 3.987156 11.398107 2.825368 12.592094 15.009786 15.712335 2.145016 16.300068 17.296919 16.583616 18.521660 1.097467 17.853358 18.768153 7.880826 7.473915 6.781771 6.306085 9.174197 8.818827 5.534676 4.945358 10.035368 10.330894 4.597988 3.866080 11.316085 11.693422 3.551301 2.492352 15.747238 14.831189 13.859478 3.111125 14.351616 15.934853 19.312507 18.210529 19.752170 1.867940 0.000000 0.8299599 0.0456517 0.0440600 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= 257 257 257 257 257 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 18528 NPrTT= 93229 LenC2= 12360 LenP2D= 37982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.09D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 254 254 254 254 254 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -977.883441604283 -977.917608659852 -0.034167055569 -978.238635936707 -0.321027276856 -978.140614299135 0.098021637572 -978.377173885007 -0.236559585871 -978.390422029841 -0.013248144834 -978.392177885676 -0.001755855835 -978.392422850009 -0.000244964333 -978.392449760341 -0.000026910332 -978.392348996528 0.000100763813 -978.392347926151 0.000001070377 -978.392349477715 -0.000001551564 -978.392349551949 -0.000000074234 -978.392349582136 -0.000000030187 -978.392349586230 -0.000000004094 -978.392349586482 -0.000000000252 -978.392349586450 0.000000000031 -978.392349586473 -0.000000000023 -978.392349586 18 9.739867472099e+02 -5.626023116864e+03 1.998329167553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07688561e+00 1.84592428e-01 4.68194431e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006711833 -0.050494923 -0.046573098 -0.000108041 -0.006692039 -0.004010221 -0.017475458 0.012901653 0.005815797 0.002345585 -0.001466499 0.005991455 0.000544409 0.005078580 0.002954877 -0.000651324 -0.005367203 -0.003344845 -0.001725913 -0.004943560 -0.002328502 0.000986774 0.005140283 0.002971579 -0.001557011 0.000998038 -0.001252107 -0.001115623 -0.003386782 -0.002248200 0.006848974 0.002154428 -0.000281879 -0.000858445 -0.003305401 -0.000738589 -0.009014329 0.048222253 0.053713590 -0.003115721 -0.008104748 0.008344502 -0.004021818 -0.003378799 -0.010492822 -0.012757798 -0.007295181 0.007917526 -0.000144134 0.000100922 0.004012177 0.009694825 -0.006712023 -0.001167064 0.014624044 -0.009744116 0.009092875 0.002160398 0.000379915 0.019200753 0.018768331 0.007784019 -0.013010459 -0.013281499 0.008971348 -0.009933185 -0.004647866 0.001598613 -0.017685569 0.000383903 -0.000724108 0.001655791 -0.000490567 0.001165658 -0.001203838 0.000476418 -0.001021531 0.001701690 -0.000487173 0.000943541 -0.001595261 0.000868000 -0.000804249 0.001851268 -0.000426884 0.001195203 -0.001671846 0.000571228 -0.001121375 0.001655601 -0.000383837 0.001070309 -0.001429369 0.000711623 0.001598263 0.002106412 0.000443161 0.001502505 0.000849671 0.000477658 -0.000957996 0.001741059 -0.000322886 0.000166056 -0.001192328 -0.000449027 -0.000954723 -0.000715470 -0.002212962 -0.000753293 -0.000740002 -0.002190173 -0.000097802 0.002741539 0.001612077 0.001493812 0.000302350 0.004419220 0.000206713 -0.009977534 0.001866957 0.009581050 -0.000176765 0.005601070 0.004458219 0.003325810 0.004161447 0.002852255 0.004733700 0.007049913 -0.004134527 0.003183618 0.003440203 -0.003137639 -0.005343984 -0.002868057 0.002363434 0.001987431 -0.000156845 -0.000341608 -0.004229242 -0.003526804 0.002426820 -0.001582772 0.010131629 0.006901240 0.004840262 -0.007485820 -0.006315007 -0.009766384 0.053713590 0.009865765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.405280795855 -978.405305623910 -0.000024828056 -978.405305410781 0.000000213130 -978.405305694099 -0.000000283318 -978.405305706795 -0.000000012697 -978.405305712171 -0.000000005376 -978.405305712403 -0.000000000232 -978.405305712421 -0.000000000017 -978.405305712423 -0.000000000003 -978.405305712 9 9.733473656585e+02 -5.581205086694e+03 1.976240033118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 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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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13247 0.85926 0.96435 0.87101 1.25814 1.05891 1.07365 0.45259 0.35022 0.30173 1.15920 0.83111 0.82876 0.70238 0.99406 1.08193 1.02426 0.18616 0.33553 0.21466 1.15916 0.83104 0.83093 0.75155 1.03451 1.10647 0.97804 0.24430 0.39867 0.11624 1.15983 0.83025 0.88898 0.76715 0.92640 0.89012 1.08761 0.03959 0.23994 0.24836 1.17431 0.81421 0.72343 0.62078 0.85900 0.87895 0.91435 0.05183 0.14271 0.20527 1.17431 0.81421 0.72352 0.61974 0.85990 0.87912 0.91263 0.05307 0.14563 0.20157 1.17431 0.81422 0.72350 0.62023 0.86043 0.87981 0.91256 0.05056 0.14283 0.19009 1.17431 0.81422 0.72378 0.61890 0.86008 0.87896 0.91300 0.05085 0.14138 0.19771 1.17429 0.81424 0.72420 0.62131 0.84386 0.88002 0.93211 0.04189 0.12757 0.21445 1.17432 0.81423 0.72523 0.61648 0.85195 0.88017 0.91556 0.04927 0.14368 0.21056 1.17426 0.81416 0.72386 0.66564 0.85919 0.89424 0.92625 0.09008 0.16549 0.23113 1.17429 0.81421 0.72623 0.64920 0.86109 0.88310 0.92403 0.07257 0.14190 0.20998 1.17459 0.81403 0.79110 0.26069 0.87437 0.77928 0.81041 0.05824 0.09953 0.04767 1.17424 0.81423 0.72767 0.69300 0.80094 0.91352 0.95080 0.06172 0.17010 0.21623 1.17440 0.81412 0.77522 0.28751 0.88933 0.83752 0.82149 0.02641 0.17044 0.00949 1.17452 0.81412 0.76237 0.44639 0.85857 0.78939 0.91173 0.05188 0.15927 0.06651 1.17432 0.81399 0.76096 0.28955 0.82097 0.82622 0.95132 0.02264 0.16037 -0.11147 1.17435 0.81397 0.76135 0.40056 0.91550 0.84442 0.83767 0.00962 0.18359 0.06090 1.17434 0.81415 0.74613 0.53820 0.90063 0.81775 0.91046 0.12731 0.22461 0.11682 1.17438 0.81408 0.75198 0.55261 0.88930 0.79054 0.93468 0.14444 0.21859 0.07332 1.17446 0.81429 0.75428 0.58530 0.88583 0.81595 0.90649 0.21594 0.28251 0.16274 1.17442 0.81417 0.75477 0.52357 0.87733 0.79012 0.93241 0.02487 0.20169 0.11945 1.17440 0.81418 0.75287 0.52337 0.90090 0.80157 0.90340 0.15896 0.23704 -0.03174 0.51368 0.29126 0.51348 0.28768 0.51379 0.29359 0.51368 0.28993 0.51410 0.29408 0.51334 0.29400 0.51354 0.29539 0.51379 0.28912 0.51038 0.24967 0.51352 0.28295 0.51388 0.29177 0.51349 0.27400 0.50701 0.25774 0.51346 0.27633 0.50994 0.29146 0.51297 0.28158 0.50894 0.23444 0.50676 0.23565 0.49410 0.19278 0.51561 0.27267 0.46681 0.16595 0.51424 0.24945 0.51339 0.24120 0.51602 0.26223 0.51606 0.26085 0.51324 0.27266 0.51301 0.26952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.322329 -0.358047 -0.450920 -0.078243 -0.384847 -0.383693 -0.368534 -0.373195 -0.373950 -0.381453 -0.544299 -0.456604 0.290115 -0.522455 0.194052 -0.034735 0.291118 -0.001923 -0.370405 -0.343939 -0.597791 -0.212788 -0.234954 0.195060 0.198840 0.192620 0.196397 0.191814 0.192665 0.191063 0.197095 0.239947 0.203529 0.194358 0.212519 0.235247 0.210209 0.198599 0.205457 0.256622 0.257582 0.313122 0.211724 0.367238 0.236309 0.245404 0.221744 0.223091 0.214095 0.217467 0.00000 1.30831904e+00 2.49813071e-01 6.34921984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3254 0.6350 1.6138 3.7505 -167.9443 -142.6970 -127.8106 -0.2508 8.7705 -0.4272 -21.7937 3.4537 18.3400 -0.2508 8.7705 -0.4272 -98.1272 -11.2511 40.7929 -28.6493 44.4643 -19.4113 -39.3585 -3.1281 23.6729 18.1710 -32039.3016 -557.6991 -1321.6835 306.4276 768.9952 358.4863 130.9967 187.0252 135.3671 -5255.6262 -5084.1678 -337.8308 19.4443 33.5089 73.1640 0 -978.4053057 3.747E-9 4.372E-6 -16.2030818,2.5677138,13.635368,-0.1864693,6.5206431,-0.3176028 C01 [X(C19H27N3O1)] 1.308319 0.2498131 0.634922 @ 0.000000401 -0.000008499 -0.000001811 -0.000000730 -0.000008025 0.000010169 -0.000005090 -0.000009027 0.000009200 -0.000011317 -0.000017305 -0.000000046 0.000003614 -0.000000903 0.000001078 -0.000002571 0.000000836 0.000002588 -0.000003995 0.000001615 0.000000283 0.000005480 0.000001644 0.000000584 0.000003397 -0.000006198 0.000007019 -0.000009749 0.000004457 -0.000000007 0.000009659 0.000013596 -0.000001447 0.000003191 -0.000006703 0.000001172 -0.000009128 -0.000002596 -0.000004681 -0.000001692 -0.000000464 -0.000000936 0.000008809 -0.000001160 -0.000007006 -0.000000800 0.000004914 0.000006428 -0.000007037 -0.000005058 -0.000002238 0.000012593 0.000014657 0.000001165 0.000001173 -0.000006401 -0.000000092 -0.000001176 0.000002480 0.000002497 0.000002324 0.000007189 -0.000002799 -0.000000666 0.000000362 0.000000275 -0.000002485 -0.000001380 0.000001459 0.000001124 0.000001186 -0.000000002 -0.000001201 0.000001736 -0.000002589 -0.000000966 -0.000000501 -0.000000513 0.000000476 0.000000704 0.000000383 -0.000000619 -0.000001366 -0.000000788 0.000001909 -0.000000705 0.000001075 -0.000000738 0.000001309 -0.000001132 -0.000000166 0.000003265 -0.000003184 0.000004599 -0.000000420 -0.000002739 -0.000000129 0.000000692 -0.000006150 0.000000528 -0.000001465 -0.000000294 0.000002072 0.000002620 0.000000381 -0.000000354 -0.000002361 0.000004868 -0.000003984 -0.000005000 -0.000000017 -0.000000419 0.000005084 -0.000002947 -0.000001160 0.000002721 -0.000002649 0.000000149 -0.000004758 -0.000001787 0.000001909 -0.000000118 -0.000004546 0.000000586 0.000001888 -0.000000781 0.000003726 0.000001401 0.000000134 0.000000700 0.000008980 -0.000000996 0.000000807 0.000002239 -0.000000860 -0.000000288 -0.000003335 0.000001994 -0.000000610 0.000001795 0.000000425 -0.000001152 -0.000001405 0.000000431 0.000000186 0.000005738 0.000001147 -0.000001190 0.000002044 -0.000001719 286.22279999999984 AuxInfo=1/0/N:21,16,12,10,8,6,5,7,9,22,23,19,20,11,14,17,18,15,13,2,3,4,1/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:50O1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s2s11;s2;s3s4s14;s12;s3;s4s17;s17;s18;s16;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s16;s3;s19;s20;s22;s23;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000294310 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:21,16,12,10,8,6,5,7,9,22,23,19,20,11,14,17,18,15,13,2,3,4,1/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:50O1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s2s11;s2;s3s4s14;s12;s3;s4s17;s17;s18;s16;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s16;s3;s19;s20;s22;s23;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24851.inp" -scrdir="/scratch/" chk=000294310-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 000294310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000043 0.067150 0.024268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.072143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.2124292726 284 660 284 85 85 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 0 286.22279999999984 AuxInfo=1/0/N:21,16,12,10,8,6,5,7,9,22,23,19,20,11,14,17,18,15,13,2,3,4,1/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:50O1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s2s11;s2;s3s4s14;s12;s3;s4s17;s17;s18;s16;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s16;s3;s19;s20;s22;s23;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317335 0.000000 2.814783 3.166249 0.000000 4.522772 3.556076 2.288822 0.000000 5.393878 6.210998 8.119889 9.535893 0.000000 6.811521 7.514737 9.459253 10.827795 1.545410 0.000000 4.422678 4.960338 6.988871 8.255140 1.545252 2.580961 0.000000 7.910474 8.780862 10.639646 12.110935 2.580624 1.545145 3.963325 0.000000 2.982919 3.667707 5.652687 6.970111 2.574001 3.958672 1.544104 5.154562 0.000000 9.301147 10.082301 11.973479 13.402049 3.962760 2.579870 5.160819 1.545104 6.501263 0.000000 2.458600 2.475282 4.643319 5.698349 3.954417 5.152175 2.571235 6.498306 1.548310 7.732001 0.000000 10.456233 11.356564 13.180969 14.687834 5.161348 3.965563 6.509025 2.580749 7.735210 1.552328 9.064096 0.000000 1.278537 1.379713 3.281022 4.423256 5.122417 6.467337 3.925364 7.701353 2.551636 9.030101 1.527814 10.280980 0.000000 2.831495 1.483500 2.532505 2.536212 7.474869 8.851335 6.321913 10.045495 4.923262 11.403371 3.873042 12.620319 2.502829 0.000000 3.205722 2.506465 1.397585 1.346275 8.315841 9.657657 7.104901 10.889982 5.751302 12.220600 4.591643 13.465985 3.204874 1.505310 0.000000 11.805004 12.625482 14.489643 15.953607 6.477078 5.134291 7.715199 3.931088 9.036903 2.554757 10.286422 1.514211 11.573844 13.935335 14.764099 0.000000 4.123938 4.391194 1.398578 2.343780 9.318497 10.597364 8.150261 11.804233 6.899081 13.092473 5.821673 14.321361 4.569852 3.690464 2.252875 15.597458 0.000000 4.965832 4.547585 2.251129 1.416342 10.113183 11.379317 8.849218 12.652750 7.602188 13.925419 6.365087 15.205101 5.116522 3.657749 2.185755 16.461967 1.441622 0.000000 4.960992 5.628580 2.575616 3.682816 9.955133 11.179710 8.854834 12.340910 7.688534 13.592752 6.718236 14.789008 5.581443 5.041576 3.648462 16.044706 1.410959 2.497919 0.000000 6.339035 5.891761 3.594558 2.563301 11.428613 12.651117 10.134054 13.949726 8.942122 15.186674 7.664115 16.488257 6.482856 5.010033 3.575533 17.717090 2.472656 1.413821 2.901050 0.000000 12.734597 13.692307 15.383721 16.941569 7.518189 6.196907 8.758842 4.986410 10.066680 3.660135 11.318552 2.553883 12.583324 14.987136 15.745721 1.357073 16.445138 17.372861 16.801273 18.603790 0.000000 6.313034 6.732608 3.769937 4.214871 11.275990 12.460211 10.123371 13.657689 8.998031 14.873303 7.938453 16.097816 6.831420 6.062491 4.579972 17.323080 2.403621 2.816664 1.411077 2.473994 18.065918 0.000000 6.894273 6.843798 4.161375 3.786454 11.944585 13.135205 10.698409 14.400282 9.552071 15.614471 8.350551 16.891319 7.213607 6.050931 4.553047 18.107978 2.795563 2.420128 2.477603 1.409943 18.915749 1.427085 0.000000 5.583307 6.246904 8.362949 9.680380 1.110058 2.180431 2.180982 2.810057 2.807948 4.252890 4.247010 5.280734 5.279456 7.443963 8.441110 6.650170 9.640091 10.371387 10.375153 11.729122 7.770961 11.718529 12.331779 0.000000 5.208155 6.423351 7.941024 9.570477 1.109816 2.180068 2.178685 2.808655 2.793954 4.248953 4.238750 5.275486 5.203865 7.575849 8.305807 6.658817 9.108207 10.031756 9.627345 11.342330 7.565882 10.975125 11.754493 1.775656 0.000000 7.209635 7.576362 9.796421 10.963667 2.181000 1.110314 2.811647 2.180151 4.253965 2.810187 5.274831 4.257150 6.678101 8.968959 9.851710 5.249720 10.945405 11.608326 11.620220 12.870225 6.423942 12.867762 13.441269 2.536299 3.096071 0.000000 6.921460 7.720799 9.436968 10.864928 2.180033 1.110036 2.808328 2.179701 4.243177 2.806107 5.266454 4.252461 6.616773 9.077023 9.734234 5.262578 10.478118 11.304046 10.955858 12.516854 6.176149 12.192748 12.911783 3.095632 2.535432 1.776068 0.000000 5.008212 5.046014 7.433489 8.426679 2.179916 2.812657 1.110479 4.254061 2.185765 5.283951 2.802114 6.694496 4.256922 6.478448 7.360352 7.797084 8.593196 9.136699 9.400953 10.401561 8.925860 10.617269 11.067937 2.533632 3.094463 2.586337 3.136480 0.000000 4.597950 5.273564 6.966113 8.310410 2.179603 2.805504 1.110354 4.247350 2.178676 5.272543 2.799925 6.683075 4.174116 6.640755 7.215585 7.795855 8.001882 8.759102 8.577764 9.972637 8.739027 9.799324 10.429698 3.095903 2.535754 3.129732 2.575109 1.777126 0.000000 8.044965 8.809991 10.830424 12.228952 2.812325 2.181161 4.254644 1.110393 5.278932 2.180328 6.683858 2.807489 7.810526 10.026418 10.989941 4.205660 12.063847 12.864087 12.686310 14.200965 5.355905 14.029386 14.727085 2.584723 3.135625 2.535367 3.096163 4.447975 4.785370 0.000000 7.782548 8.929896 10.501459 12.135829 2.807315 2.179949 4.248942 1.110064 5.265583 2.179773 6.673137 2.805068 7.753402 10.118222 10.879881 4.227045 11.636801 12.585568 12.076104 13.877045 5.061471 13.408522 14.241078 3.130727 2.577988 3.095609 2.536269 4.786218 4.439763 1.775920 0.000000 2.627193 4.008514 5.379016 7.002704 2.825051 4.261658 2.188202 5.291805 1.106092 6.695044 2.165809 7.830117 2.703596 5.068033 5.724334 9.183815 6.595877 7.476617 7.241733 8.813085 10.117228 8.599123 9.293835 3.159036 2.589857 4.800235 4.444790 3.104408 2.533908 5.481371 5.167719 0.000000 3.295202 3.719969 5.982620 7.156953 2.804712 4.252911 2.182879 5.277617 1.108542 6.688668 2.184091 7.820787 2.841115 4.865734 5.919618 9.168655 7.314484 7.931530 8.211180 9.312866 10.262613 9.533839 10.020676 2.581623 3.114066 4.456592 4.783449 2.548588 3.096595 5.166193 5.445635 1.775711 0.000000 9.602274 10.134454 12.247678 13.518420 4.255892 2.813237 5.285725 2.181411 6.690830 1.110028 7.820394 2.185844 9.188246 11.500964 12.380734 2.771514 13.381929 14.119539 13.963372 15.376130 4.025616 15.222533 15.879171 4.450042 4.788167 2.586661 3.134592 5.172989 5.457863 2.535077 3.096285 7.055451 6.825288 0.000000 9.387228 10.242180 11.961273 13.437523 4.256111 2.815023 5.284159 2.184319 6.683792 1.108371 7.814334 2.182026 9.143174 11.584622 12.286587 2.800744 13.001610 13.869502 13.414675 15.080585 3.621389 14.655442 15.432559 4.791532 4.446934 3.139437 2.585000 5.469043 5.160102 3.098244 2.539947 6.818404 7.042864 1.776029 0.000000 2.833658 3.091887 4.683625 5.833759 4.208640 5.220780 2.756020 6.635019 2.173301 7.759082 1.108781 9.147163 2.138812 4.423478 4.822556 10.298932 5.685300 6.302727 6.424414 7.510263 11.258644 7.592338 8.068868 4.750367 4.416836 5.391660 5.098393 3.063195 2.523593 6.994503 6.767440 2.536290 3.090223 7.881331 7.683297 0.000000 3.353025 2.558969 5.237636 5.881875 4.283918 5.331124 2.854697 6.729715 2.195644 7.875180 1.107552 9.252017 2.186020 4.038753 4.911323 10.408659 6.384970 6.709652 7.393002 7.970684 11.511648 8.531020 8.784437 4.459543 4.809191 5.220350 5.520421 2.634421 3.198937 6.845915 7.073780 3.090973 2.523221 7.806839 8.010194 1.782044 0.000000 10.524991 11.347791 13.302329 14.753233 5.250265 4.228045 6.661321 2.781777 7.787061 2.173839 9.167719 1.111380 10.331015 12.572825 13.514386 2.154871 14.503272 15.349073 15.045718 16.669314 3.241916 16.382005 17.138658 5.132785 5.424059 4.428236 4.764498 6.793034 7.009760 2.548166 3.099153 7.926497 7.714015 2.534955 3.088686 9.381909 9.308350 0.000000 10.375027 11.486949 13.083285 14.721896 5.293694 4.264055 6.698998 2.825395 7.824585 2.189397 9.203011 1.107585 10.334519 12.694207 13.472154 2.158231 14.195896 15.161581 14.579708 16.438175 2.679326 15.896995 16.766112 5.477370 5.172674 4.799871 4.450692 7.055854 6.815443 3.152973 2.594756 7.762214 7.952910 3.101585 2.532357 9.253618 9.517546 1.780283 0.000000 3.885675 2.110801 3.407613 2.627377 8.166106 9.504475 6.993029 10.713748 5.660755 12.045661 4.573895 13.275197 3.378538 1.100718 2.119848 14.567657 4.361342 3.973855 5.763291 5.186876 15.668224 6.625169 6.387834 8.055655 8.371751 9.515790 9.783181 7.001040 7.373332 10.633537 10.868638 5.946839 5.492600 12.060667 12.271889 5.174364 4.496739 13.178991 13.416678 0.000000 2.689649 2.103009 2.803191 3.262931 7.365211 8.823637 6.391555 9.894900 4.895351 11.321361 4.154335 12.444666 2.714702 1.106225 2.148208 13.816961 4.056799 4.235580 5.310841 5.600650 14.856276 6.423632 6.544801 7.237411 7.369599 9.022605 9.127359 6.656141 6.811438 9.804200 9.895303 4.900189 4.687388 11.482872 11.564571 4.829036 4.461731 12.339420 12.462646 1.794678 0.000000 3.225171 1.020990 3.986856 3.949886 6.327638 7.514281 4.994176 8.844709 3.911014 10.065649 2.612182 11.392627 2.081514 2.166562 3.162004 12.598334 5.082835 5.039340 6.340499 6.290406 13.709265 7.345174 7.325285 6.348863 6.703457 7.428257 7.731867 4.856581 5.321249 8.863286 9.115079 4.484426 3.942213 10.007831 10.234525 3.206495 2.255879 11.377285 11.617648 2.343446 2.922461 0.000000 12.121817 12.749770 14.793160 16.130667 6.742679 5.337113 7.880362 4.303579 9.255928 2.866706 10.433572 2.225092 11.778306 14.097995 14.976455 1.102501 15.914864 16.702387 16.429404 17.954107 2.121843 17.692268 18.407643 6.864464 7.091518 5.219533 5.516635 7.805857 7.997237 4.487110 4.834770 9.527841 9.353907 2.632919 3.185933 10.467480 10.439530 2.591659 3.121866 14.664261 14.032680 12.635481 0.000000 1.995421 3.073473 1.029128 3.246579 7.303457 8.666426 6.270159 9.786089 4.916816 11.142284 4.104803 12.306427 2.773697 2.754426 2.126112 13.635918 2.212930 3.266334 3.043573 4.575209 14.505235 4.390285 5.002765 7.561854 7.044610 9.079580 8.651741 6.824582 6.257537 9.984614 9.592115 4.511846 5.277140 11.472477 11.136180 4.165237 4.863186 12.431432 12.166751 3.794360 2.777444 4.003356 13.982430 0.000000 4.815445 5.916345 2.945637 4.540687 9.577952 10.783798 8.587851 11.869557 7.466042 13.115482 6.669603 14.256054 5.613830 5.476219 4.235320 15.515033 2.197463 3.497766 1.094861 3.995888 16.210781 2.188226 3.472826 10.044078 9.144711 11.314836 10.522811 9.242399 8.265127 12.252958 11.520944 6.885213 8.040170 13.561320 12.907067 6.327400 7.470029 14.544044 13.977810 6.328878 5.609419 6.701997 15.960735 3.046711 0.000000 7.097743 6.338003 4.431325 2.876975 12.115357 13.325016 10.777527 14.656679 9.598117 15.880879 8.257017 17.209429 7.102406 5.412962 4.113588 18.423960 3.468203 2.181308 3.995379 1.094339 19.350066 3.473307 2.192664 12.374775 12.103854 13.470812 13.220488 10.952350 10.654441 14.875749 14.645062 9.565100 9.914651 16.009944 15.798863 8.150403 8.436916 17.364725 17.210990 5.370103 6.072469 6.606068 18.610954 5.447364 5.090223 0.000000 7.095556 7.707258 4.711161 5.310076 11.902497 13.045241 10.799892 14.206006 9.730318 15.390842 8.739508 16.587635 7.693911 7.090943 5.626987 17.793131 3.402788 3.912143 2.168708 3.454247 18.471170 1.095801 2.181766 12.399918 11.533929 13.507244 12.715034 11.350417 10.405589 14.629392 13.896956 9.256712 10.319530 15.790405 15.117395 8.319227 9.389206 16.919509 16.332853 7.695103 7.403615 8.338215 18.205264 5.206882 2.513091 4.365153 0.000000 7.984937 7.876710 5.255411 4.712827 12.992062 14.154932 11.728462 15.434113 10.613013 16.623932 9.386595 17.913173 8.281071 7.073942 5.588887 19.109677 3.890810 3.417263 3.456349 2.170688 19.901969 2.180731 1.095573 13.398782 12.805464 14.450171 13.899900 12.079233 11.426029 15.782032 15.275518 10.363582 11.096279 16.882448 16.412902 9.069084 9.789091 18.181918 17.786397 7.336496 7.587011 8.307845 19.404882 6.096100 4.360831 2.525662 2.492717 0.000000 13.710134 14.602682 16.335972 17.854545 8.470739 7.089379 9.651965 5.959101 11.007051 4.546700 12.211536 3.549846 13.516505 15.925303 16.680903 2.146792 17.380884 18.288072 17.733759 19.501914 1.096013 18.977988 19.813824 8.734890 8.572395 7.218683 7.023058 9.752597 9.597872 6.324785 6.106183 11.099109 11.218318 4.738771 4.438938 12.120910 12.357920 4.163448 3.772256 16.586557 15.830454 14.576987 2.466636 15.474384 17.153464 20.233801 19.376564 20.786877 0.000000 12.633501 13.763154 15.263603 16.931707 7.587756 6.379016 8.875656 5.112453 10.105170 3.987156 11.398107 2.825369 12.592094 15.009787 15.712335 2.145017 16.300068 17.296919 16.583617 18.521661 1.097467 17.853358 18.768153 7.880826 7.473916 6.781771 6.306086 9.174198 8.818828 5.534677 4.945359 10.035369 10.330894 4.597989 3.866081 11.316086 11.693422 3.551302 2.492353 15.747238 14.831189 13.859479 3.111125 14.351617 15.934853 19.312507 18.210530 19.752170 1.867940 0.000000 C19H27N3O 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 0 286.22279999999984 AuxInfo=1/0/N:21,16,12,10,8,6,5,7,9,22,23,19,20,11,14,17,18,15,13,2,3,4,1/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.2,23.1/rA:50O1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s2s11;s2;s3s4s14;s12;s3;s4s17;s17;s18;s16;s19;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s2;s16;s3;s19;s20;s22;s23;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8299600 0.0456517 0.0440600 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= 18528 NPrTT= 93229 LenC2= 12360 LenP2D= 37982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.09D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 253 254 254 254 254 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -977.917504737042 -977.901281385195 0.016223351847 -978.227096166418 -0.325814781223 -978.185411331882 0.041684834536 -978.376872675271 -0.191461343390 -978.402075254049 -0.025202578778 -978.404419999438 -0.002344745388 -978.405006246845 -0.000586247408 -978.405054390494 -0.000048143649 -978.405216615612 -0.000162225117 -978.405214499810 0.000002115802 -978.405217486179 -0.000002986369 -978.405217516614 -0.000000030435 -978.405217570245 -0.000000053631 -978.405217579703 -0.000000009458 -978.405217580518 -0.000000000815 -978.405217580565 -0.000000000047 -978.405217580601 -0.000000000036 -978.405217581 18 9.733477844234e+02 -5.581205913164e+03 1.976240481887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 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= 40470 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519945. 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= 40470 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= 1.69D-14 1.00D-09 XBig12= 3.98D+02 9.92D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.40D+02 2.82D+00. 150 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 4.85D-01 6.94D-02. 149 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.42D-04 1.45D-03. 82 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.57D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.72D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 9.87D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 690 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.762 9.539 223.019 -17.819 11.226 156.226 439.604 8.095 448.775 -56.837 47.633 283.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3958.600S 2018-04-23T05:59:04.000+02:00 -18.74864 -14.04740 -14.03649 -13.98313 -10.01666 -9.96339 -9.95793 -9.93729 -9.91962 -9.91931 -9.90514 -9.90271 -9.90123 -9.90018 -9.89777 -9.89666 -9.89617 -9.89535 -9.89231 -9.89193 -9.89100 -9.89057 -9.88815 -0.96111 -0.92783 -0.85922 -0.79588 -0.76196 -0.74137 -0.73014 -0.71143 -0.69599 -0.67335 -0.66709 -0.64642 -0.63056 -0.59314 -0.56450 -0.55591 -0.54312 -0.53661 -0.52850 -0.52100 -0.51618 -0.49206 -0.48403 -0.47359 -0.44600 -0.44363 -0.43174 -0.42760 -0.42028 -0.40828 -0.39577 -0.39065 -0.38518 -0.38411 -0.38120 -0.37727 -0.37235 -0.36941 -0.36180 -0.35457 -0.35020 -0.34382 -0.32469 -0.32180 -0.31635 -0.31336 -0.30648 -0.30164 -0.29601 -0.29362 -0.29207 -0.28425 -0.28239 -0.27737 -0.26934 -0.26424 -0.23935 -0.22184 -0.21973 -0.21458 -0.20041 -0.19514 -0.04825 -0.04007 -0.01981 -0.01051 0.00884 0.03984 0.07842 0.08006 0.08434 0.08963 0.10125 0.10931 0.11159 0.11483 0.11705 0.11975 0.12177 0.12609 0.12918 0.13194 0.13684 0.14058 0.14457 0.14819 0.15010 0.15720 0.15877 0.16071 0.16315 0.16727 0.17285 0.17560 0.18162 0.18349 0.18911 0.19184 0.19452 0.19950 0.19988 0.20476 0.20933 0.21766 0.21915 0.22700 0.22959 0.23089 0.23655 0.23955 0.24709 0.25616 0.26251 0.26583 0.27898 0.28083 0.28448 0.28842 0.29377 0.29741 0.30217 0.30465 0.30749 0.31248 0.31717 0.32735 0.33099 0.33467 0.33876 0.33992 0.34609 0.34911 0.35991 0.36136 0.36839 0.37160 0.37528 0.37987 0.38242 0.38526 0.39177 0.39487 0.39772 0.40384 0.40905 0.41338 0.42521 0.42981 0.43482 0.44110 0.44363 0.44819 0.45380 0.46658 0.47464 0.47784 0.48537 0.48802 0.49254 0.50066 0.50934 0.51126 0.51862 0.52464 0.54112 0.54345 0.56108 0.56588 0.58731 0.59692 0.60101 0.60316 0.61876 0.62815 0.63508 0.65142 0.66423 0.66956 0.69360 0.70223 0.71279 0.73963 0.76214 0.78389 0.80863 0.83016 0.83402 0.84183 0.85299 0.88700 0.90558 0.90783 0.91108 0.92032 0.92903 0.94508 0.94834 0.95817 0.96675 0.97320 0.97641 0.98568 0.98906 1.00731 1.00902 1.01502 1.01917 1.03277 1.04962 1.07106 1.07863 1.10429 1.11912 1.12476 1.12992 1.14355 1.15069 1.15808 1.16254 1.17298 1.17704 1.19659 1.19763 1.20558 1.21203 1.24618 1.27923 1.28594 1.30815 1.34786 1.37513 1.42875 1.44116 1.45099 1.46535 1.49931 1.53921 1.69727 22.33287 22.40541 22.43965 22.47355 22.51940 22.54849 22.56110 22.58036 22.59567 22.60413 22.62791 22.64589 22.65332 22.67023 22.67844 22.68066 22.68657 22.69420 22.77825 31.46705 31.50664 31.57304 41.55550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.322409 -0.358184 -0.450925 -0.078210 -0.384845 -0.383673 -0.368474 -0.373168 -0.373949 -0.381489 -0.544251 -0.456563 0.290412 -0.522506 0.193938 -0.034757 0.291140 -0.001775 -0.370451 -0.344114 -0.597750 -0.212728 -0.234943 0.195057 0.198832 0.192611 0.196391 0.191795 0.192650 0.191058 0.197087 0.239931 0.203518 0.194356 0.212524 0.235228 0.210189 0.198584 0.205438 0.256633 0.257596 0.313103 0.211741 0.367226 0.236325 0.245453 0.221716 0.223092 0.214087 0.217454 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 O N N N C C C C C C C C C C C C C C C C C C C -0.322409 -0.045082 -0.083699 -0.078210 0.009043 0.005329 0.015970 0.014977 0.069500 0.025392 -0.098833 -0.052541 0.290412 -0.008277 0.193938 0.176983 0.291140 -0.001775 -0.134126 -0.098661 -0.166209 0.008988 -0.011851 0.00000 -1.29685906e+00 -5.59155655e-01 -4.27560212e-01 3.16761633e+02 9.53905104e+00 2.23018523e+02 -1.78189350e+01 1.12255636e+01 1.56225832e+02 -12.0920 -3.2150 -0.0012 -0.0004 0.0012 1.7040 6.7059 15.2292 17.0696 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 4.4659 15.0933 16.5679 26.9950 41.6977 57.1202 60.2599 71.3050 81.6260 101.7550 110.6511 113.9417 122.2788 142.7222 146.9936 153.9165 193.1866 211.6801 243.8297 259.0770 275.8384 306.9077 321.8555 362.7253 397.9701 427.6904 443.0450 460.8797 465.9196 481.6314 531.0908 543.7655 583.9144 603.9556 614.1844 636.6374 657.0869 691.7430 719.0699 726.5471 743.4873 751.8232 764.1154 772.6450 786.3219 813.4559 822.4955 842.4408 858.1739 861.1769 881.2115 911.0325 921.1923 937.5951 940.8222 970.7697 975.1386 979.5727 986.6080 992.8868 1002.8422 1006.6612 1008.9539 1022.2504 1042.3846 1047.0451 1065.5080 1077.5344 1080.1100 1088.4220 1107.7019 1112.2581 1157.7984 1174.2023 1196.0806 1202.5530 1208.3539 1218.0116 1232.4746 1240.9836 1244.3113 1253.8643 1267.2273 1270.1813 1275.2255 1281.3519 1289.6350 1292.7171 1295.4425 1299.0899 1311.4654 1315.6242 1335.1868 1347.4434 1351.5444 1356.3564 1357.0380 1386.1260 1410.0165 1424.1894 1435.0503 1442.9829 1446.4472 1457.0467 1460.4565 1462.1523 1465.2794 1472.9978 1475.6379 1480.5284 1481.6914 1487.4045 1524.8484 1587.6032 1594.9200 1635.4448 1657.4858 2949.5593 2950.9157 2952.0240 2953.4541 2961.3120 2967.4716 2973.7709 2982.8523 2985.7669 2992.6024 3004.3563 3010.2008 3015.1604 3026.4565 3032.1406 3044.3168 3061.0097 3069.7586 3088.9145 3109.4894 3128.8106 3142.8290 3157.2659 3169.8842 3192.5927 3430.6202 3559.4439 4.0716 2.1902 4.8364 3.9885 3.7577 2.1649 3.6343 4.3624 2.8034 2.6004 2.4531 3.8207 4.3367 2.3340 2.1190 3.2507 3.9318 3.9668 3.9514 4.8867 2.8198 4.3651 2.9518 3.6225 2.8692 2.8130 3.2286 2.9305 3.0424 3.4026 1.5133 2.9493 3.7706 3.2882 6.5027 1.5450 5.3014 4.1470 1.0619 1.0925 1.2233 1.4207 3.1283 3.7169 1.3216 2.0986 1.6589 1.3790 1.7424 2.2816 5.3399 1.4191 1.8260 1.3839 1.3412 5.9238 1.3024 1.7019 3.7634 2.1162 1.2325 2.4738 2.1674 3.7748 1.5764 3.2669 2.3126 2.3200 2.1120 4.0490 1.5844 1.5765 1.1536 1.9220 1.5862 2.0532 1.3757 1.5590 1.5472 1.3336 1.3520 1.5414 1.9696 1.2962 1.2277 1.0745 1.1829 1.1780 1.1122 1.1742 2.0491 1.3980 1.4507 1.4251 1.3901 1.5956 1.6525 3.2196 2.7668 1.1797 1.1547 3.5138 1.1319 1.0918 1.0714 1.0742 1.0776 1.0971 3.4466 2.0627 1.1157 1.1008 4.3806 6.5561 5.8577 7.3045 4.7587 1.0590 1.0604 1.0605 1.0593 1.0598 1.0606 1.0597 1.0726 1.0882 1.0953 1.0985 1.0653 1.0997 1.0997 1.1038 1.1035 1.1034 1.0796 1.0739 1.0975 1.0852 1.0900 1.0959 1.0995 1.1145 1.0848 1.0787 0.0000 0.0003 0.0008 0.0017 0.0038 0.0042 0.0078 0.0131 0.0110 0.0159 0.0177 0.0292 0.0382 0.0280 0.0270 0.0454 0.0865 0.1047 0.1384 0.1933 0.1264 0.2422 0.1802 0.2808 0.2677 0.3032 0.3734 0.3667 0.3891 0.4650 0.2515 0.5138 0.7575 0.7067 1.4452 0.3689 1.3486 1.1692 0.3235 0.3398 0.3984 0.4731 1.0761 1.3073 0.4814 0.8182 0.6612 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