Gaussian 09 GINC-KIMIK2075 CBGUSER 000292245 EM64L-G09RevD.01 10-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 262.19809999999984 0 1 AuxInfo=1/0/N:16,21,14,13,9,18,20,8,7,10,11,15,6,19,5,12,17,4,3,1,2/CRV:6.3,7.3,12.3,14.3,16.3,17.3/rA:46OONCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3s7;s5;s6;s8;s9s13;s11s12;s3;s1s12;s15;s2s17;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s18;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24613.inp" -scrdir="/scratch/" chk=000292245.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292245 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 21 17 43 19 21 5 10 16 5 6 7 8 11 22 9 12 23 10 24 25 13 26 27 14 28 29 30 31 15 32 33 15 17 14 34 35 36 37 18 38 39 40 19 20 41 20 42 44 45 46 1.3852 1.0007 1.3773 1.4497 1.5069 1.499 1.4925 1.5699 1.5514 1.5574 1.5475 1.5471 1.1166 1.5428 1.5081 1.1255 1.5425 1.1033 1.1005 1.5328 1.1096 1.107 1.5318 1.1061 1.1076 1.1035 1.1128 1.4994 1.1141 1.1105 1.4052 1.4048 1.5337 1.108 1.1061 1.1065 1.1064 1.4026 1.1013 1.1025 1.1015 1.4126 1.3938 1.089 1.405 1.0893 1.0947 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 17 19 5 5 10 5 5 5 6 6 7 3 3 3 4 4 11 4 4 4 9 9 12 4 4 4 10 10 24 4 4 4 13 13 26 6 6 6 14 14 28 3 3 3 7 7 30 5 5 5 15 15 32 6 6 15 8 8 8 14 14 34 9 9 9 13 13 36 11 11 12 3 3 3 38 38 39 1 1 12 15 15 20 2 2 17 18 18 19 2 2 2 44 44 45 1 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 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 43 21 10 16 16 6 7 8 7 8 8 4 11 22 11 22 22 9 12 23 12 23 23 10 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 7 30 31 30 31 31 15 32 33 32 33 33 15 17 17 14 34 35 34 35 35 13 36 37 36 37 37 12 18 18 38 39 40 39 40 40 12 19 19 20 41 41 17 20 20 19 42 42 44 45 46 45 46 46 110.0542 117.6897 105.3168 111.8904 112.0547 112.7318 104.4167 110.3557 110.7498 109.2058 109.2703 106.943 107.2616 110.231 115.2155 109.8696 107.2654 112.36 109.9943 107.6331 109.9672 107.6669 109.118 106.4092 111.4879 111.8017 110.2063 111.1656 105.8449 112.9999 109.3851 109.2866 109.8406 109.2775 105.796 111.3513 109.6655 109.7695 110.4105 109.9337 105.5483 108.267 112.2664 106.2857 112.3203 110.4753 107.0618 115.4133 108.205 108.8507 110.2527 108.3129 105.3272 119.4354 120.9887 119.5655 111.2093 109.9452 109.7996 109.7427 110.0488 105.9613 110.7625 110.1969 109.8787 109.9605 110.0424 105.888 119.5627 120.6448 119.7681 109.0296 114.6861 108.7764 108.5161 106.9741 108.5874 121.8262 117.6703 120.5033 120.7977 119.9406 119.2616 127.7205 112.9491 119.3303 120.0325 121.2152 118.7521 110.0329 101.8588 110.0981 111.8545 110.8183 111.8419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 43 43 21 21 19 19 19 10 10 10 16 16 16 5 5 5 16 16 16 5 5 5 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 3 3 3 4 4 4 22 22 22 4 4 4 12 12 12 23 23 23 4 4 9 9 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 32 32 33 33 6 6 17 17 6 6 15 15 8 8 8 34 34 34 35 35 35 11 11 12 12 1 1 12 12 15 15 41 41 2 2 17 17 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 19 19 21 21 21 5 5 5 5 5 5 10 10 10 10 10 10 16 16 16 16 16 16 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 19 17 20 44 45 46 4 11 22 4 11 22 7 30 31 7 30 31 38 39 40 38 39 40 3 11 22 3 11 22 3 11 22 9 12 23 9 12 23 9 12 23 10 24 25 10 24 25 10 24 25 13 26 27 13 26 27 13 26 27 15 32 33 15 32 33 15 32 33 14 28 29 14 28 29 14 28 29 15 17 15 17 15 17 3 30 31 3 30 31 3 30 31 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 12 18 12 18 12 18 11 18 11 18 1 19 1 19 9 36 37 9 36 37 9 36 37 20 41 20 41 2 20 2 20 19 42 19 42 18 42 18 42 -3.1893 176.6736 0.4008 -179.6875 -61.8797 179.3414 60.5485 30.1474 -93.9791 149.5496 -91.8324 144.0412 27.5699 -26.2914 -150.8545 92.407 95.582 -28.9811 -145.7196 178.3192 56.4315 -65.3579 60.2885 -61.5991 176.6115 -142.6314 -23.532 97.7334 -22.3455 96.7539 -141.9807 94.966 -145.9346 -24.6692 -69.3506 53.5104 172.2845 174.0729 -63.0661 55.708 53.6956 176.5566 -64.6693 6.1695 -114.0221 127.716 127.7738 7.5822 -110.6797 -111.8873 127.9211 9.6592 70.4721 -52.2273 -167.6225 -53.9783 -176.6777 67.9271 -175.2584 62.0421 -53.353 99.1474 -24.8875 -138.8609 -19.7752 -143.81 102.2165 -142.4425 93.5226 -20.4509 -55.9032 -178.406 66.0675 -178.7795 58.7178 -56.8087 62.4417 -60.061 -175.5875 -41.7017 137.1161 82.5559 -98.6263 -159.5603 19.2575 12.1707 136.7018 -103.8359 133.1875 -102.2814 17.1809 -109.7804 14.7507 134.213 55.9072 -65.8474 177.9492 178.3526 56.598 -59.6055 -66.0033 172.2421 56.0387 55.8745 -66.0273 177.6654 177.9472 56.0454 -60.2619 -66.0011 172.0971 55.7898 35.1271 -146.67 158.0826 -23.7145 -87.1524 91.0506 -2.9795 178.8016 178.1856 -0.0332 0.6265 -179.2326 179.4427 -0.4163 -55.7098 66.3304 -177.4045 66.1626 -171.7971 -55.5321 -177.6071 -55.5668 60.6982 -177.7996 2.3132 0.3996 -179.4876 0.5438 -179.3629 -179.5913 0.5019 -0.313 179.8085 179.575 -0.3035 179.9432 -0.1753 -0.1369 179.7446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14265 LenP2D= 46158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00392 0.00468 0.00551 0.00586 0.00866 0.00973 0.01054 0.01317 0.01587 0.01696 0.01730 0.01905 0.01957 0.01986 0.02004 0.02082 0.02089 0.02121 0.02134 0.02221 0.02563 0.03095 0.03521 0.03720 0.04126 0.04252 0.04332 0.04395 0.04613 0.04804 0.04812 0.05002 0.05159 0.05297 0.05399 0.05545 0.05776 0.05822 0.05933 0.06455 0.06632 0.06763 0.07112 0.07331 0.07405 0.07951 0.08002 0.08004 0.08176 0.08314 0.08452 0.08584 0.09617 0.09677 0.09926 0.10330 0.10672 0.10772 0.11270 0.12026 0.13166 0.13909 0.15702 0.15795 0.15997 0.16000 0.16001 0.16008 0.16017 0.16049 0.16245 0.16427 0.17711 0.18820 0.19689 0.21610 0.22653 0.23882 0.24254 0.24674 0.24833 0.24971 0.25312 0.25861 0.26389 0.26950 0.27250 0.27857 0.28429 0.28788 0.28859 0.29092 0.30573 0.30824 0.31098 0.31643 0.31932 0.32154 0.32207 0.32394 0.32618 0.32802 0.32876 0.32952 0.32983 0.32995 0.33006 0.33033 0.33126 0.33314 0.33423 0.33513 0.33529 0.33557 0.33773 0.34135 0.34212 0.34296 0.34885 0.34934 0.37069 0.39058 0.40407 0.43360 0.44320 0.45447 0.46434 0.47172 0.47488 0.48331 0.62626 RFO step: Lambda=-1.14787185D-07. 1 2 3 0.00117386 0.00000106 0.00000000 0.00000092 0.00000070 0.00000070 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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-0.00011 -0.00006 -0.00002 0.00030 0.00027 0.00014 0.00011 2.68249 1.87148 2.65325 2.78106 2.83261 2.81786 2.79927 3.01464 2.97221 2.97402 2.94754 2.94574 2.09096 2.94797 2.88362 2.11235 2.94473 2.08861 2.09139 2.91908 2.09246 2.10023 2.91799 2.09288 2.09048 2.08666 2.08725 2.86876 2.08598 2.09740 2.68275 2.68634 2.91888 2.09689 2.09229 2.09852 2.09203 2.66939 2.08827 2.11242 2.08740 2.69463 2.65932 2.07051 2.67527 2.06788 2.08394 2.08180 2.08404 1.90412 2.13544 1.83013 2.00807 1.98448 1.97599 1.80252 1.94342 1.92599 1.89769 1.91658 1.86855 1.92240 1.88192 1.98324 1.92633 1.87930 1.98839 1.93144 1.81602 1.93590 1.84744 1.93950 1.84489 1.95709 1.91592 1.94534 1.92637 1.87486 1.99320 1.90522 1.89132 1.92383 1.88880 1.85617 1.96074 1.89960 1.91152 1.93205 1.90515 1.85154 1.84498 1.92705 1.90381 1.97814 1.92180 1.88716 2.00146 1.87394 1.88868 1.92788 1.90407 1.86243 2.05415 2.13038 2.09842 1.93157 1.92228 1.91502 1.90588 1.92755 1.86027 1.92715 1.91493 1.91989 1.90491 1.93160 1.86427 2.07197 2.13136 2.07945 1.90174 2.01235 1.90780 1.87836 1.87528 1.88365 2.11459 2.06581 2.10276 2.10377 2.09136 2.08806 2.23285 1.98487 2.06546 2.11639 2.12211 2.04469 1.94537 1.81495 1.94529 1.92672 1.90392 1.92660 -0.04740 3.10191 0.01620 -3.12570 -1.07815 3.12925 1.05365 0.57472 -1.58950 2.64748 -1.61863 2.50034 0.45413 -0.65288 -2.79861 1.41316 1.55513 -0.59060 -2.66202 -3.02446 1.14521 -0.97985 1.14766 -0.96586 -3.09092 -2.35144 -0.22499 1.88799 -0.26854 1.85792 -2.31230 1.78717 -2.36955 -0.25658 -1.30668 0.88875 2.97329 2.96605 -1.12170 0.96284 0.86300 3.05843 -1.14021 -0.12299 -2.24607 1.95459 1.99409 -0.12899 -2.21152 -2.19740 1.96271 -0.11982 1.27178 -0.89036 -2.90495 -0.91707 -3.07920 1.18939 -3.02592 1.09513 -0.91946 1.53433 -0.61494 -2.61925 -0.56191 -2.71118 1.56769 -2.70103 1.43289 -0.57143 -0.91629 -3.06227 1.20388 -3.10937 1.02783 -0.98920 1.06829 -1.07770 -3.09473 -0.78763 2.37716 1.43695 -1.68144 -2.79614 0.36865 0.47717 2.59007 -1.57683 2.60780 -1.56248 0.55380 -1.59348 0.51942 2.63571 1.00628 -1.10286 3.13778 -3.12480 1.04925 -0.99330 -1.10158 3.07247 1.02992 0.95659 -1.14372 3.09351 3.08421 0.98390 -1.06205 -1.16721 3.01567 0.96972 0.73057 -2.44188 2.85061 -0.32184 -1.39064 1.72010 -0.02362 -3.13529 3.09522 -0.01645 -0.00671 3.12700 -3.12453 0.00918 -0.99102 1.11529 -3.12106 1.12783 -3.04905 -1.00222 -3.11516 -1.00886 1.03798 -3.09846 0.04218 0.01215 -3.13040 -0.00546 3.13645 -3.13939 0.00252 -0.00042 3.13871 -3.14107 -0.00194 3.13494 -0.00430 -0.00693 3.13702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.006515 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.153532e-07 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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 16 17 18 18 19 20 21 21 21 17 43 19 21 5 10 16 5 6 7 8 11 22 9 12 23 10 24 25 13 26 27 14 28 29 30 31 15 32 33 15 17 14 34 35 36 37 18 38 39 40 19 20 41 20 42 44 45 46 1.4194 0.9903 1.404 1.4717 1.4988 1.4911 1.4813 1.5955 1.5727 1.5738 1.5598 1.5589 1.1065 1.56 1.526 1.1178 1.5584 1.1052 1.1068 1.5447 1.1073 1.1114 1.5441 1.1075 1.1062 1.1042 1.1045 1.5181 1.1039 1.1099 1.4196 1.4215 1.5446 1.1096 1.1072 1.1105 1.1071 1.4126 1.1051 1.1178 1.1046 1.4259 1.4073 1.0957 1.4157 1.0943 1.1028 1.1016 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 17 19 5 5 10 5 5 5 6 6 7 3 3 3 4 4 11 4 4 4 9 9 12 4 4 4 10 10 24 4 4 4 13 13 26 6 6 6 14 14 28 3 3 3 7 7 30 5 5 5 15 15 32 6 6 15 8 8 8 14 14 34 9 9 9 13 13 36 11 11 12 3 3 3 38 38 39 1 1 12 15 15 20 2 2 17 18 18 19 2 2 2 44 44 45 1 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 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 43 21 10 16 16 6 7 8 7 8 8 4 11 22 11 22 22 9 12 23 12 23 23 10 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 7 30 31 30 31 31 15 32 33 32 33 33 15 17 17 14 34 35 34 35 35 13 36 37 36 37 37 12 18 18 38 39 40 39 40 40 12 19 19 20 41 41 17 20 20 19 42 42 44 45 46 45 46 46 109.1106 122.3491 104.8611 115.0603 113.6897 113.2211 103.2656 111.3319 110.3497 108.7371 109.8297 107.059 110.1616 107.8349 113.6126 110.37 107.6728 113.9323 110.6545 104.0593 110.9297 105.8519 111.1062 105.7157 112.1327 109.7871 111.4451 110.3696 107.4156 114.1932 109.1602 108.376 110.2267 108.2213 106.3497 112.3353 108.8443 109.5266 110.6977 109.1576 106.0829 105.714 110.4185 109.0835 113.337 110.1052 108.1204 114.6849 107.3846 108.1968 110.4613 109.0902 106.7027 117.7038 122.0522 120.2313 110.6742 110.1381 109.726 109.1968 110.4385 106.5829 110.4202 109.7159 110.0056 109.144 110.6705 106.8101 118.7056 122.1267 119.1445 108.9622 115.3014 109.3112 107.6183 107.4429 107.9258 121.1611 118.3583 120.4791 120.5368 119.8265 119.6366 127.9283 113.7299 118.3418 121.2599 121.5847 117.1552 111.4587 103.99 111.4561 110.3907 109.0891 110.3876 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 43 43 21 21 19 19 19 10 10 10 16 16 16 5 5 5 16 16 16 5 5 5 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 3 3 3 4 4 4 22 22 22 4 4 4 12 12 12 23 23 23 4 4 9 9 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 32 32 33 33 6 6 17 17 6 6 15 15 8 8 8 34 34 34 35 35 35 11 11 12 12 1 1 12 12 15 15 41 41 2 2 17 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 17 17 19 19 21 21 21 5 5 5 5 5 5 10 10 10 10 10 10 16 16 16 16 16 16 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 19 17 20 44 45 46 4 11 22 4 11 22 7 30 31 7 30 31 38 39 40 38 39 40 3 11 22 3 11 22 3 11 22 9 12 23 9 12 23 9 12 23 10 24 25 10 24 25 10 24 25 13 26 27 13 26 27 13 26 27 15 32 33 15 32 33 15 32 33 14 28 29 14 28 29 14 28 29 15 17 15 17 15 17 3 30 31 3 30 31 3 30 31 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 12 18 12 18 12 18 11 18 11 18 1 19 1 19 9 36 37 9 36 37 9 36 37 20 41 20 41 2 20 2 20 19 42 19 42 18 42 18 -2.7626 177.681 0.7367 -179.2705 -61.7051 179.3645 60.4391 32.9588 -91.028 151.7233 -92.7004 143.3128 26.0641 -37.3907 -160.3365 80.9812 89.1206 -33.8251 -152.5075 -173.2741 65.6332 -56.1287 65.7724 -55.3202 -177.0821 -134.7831 -12.9384 108.1083 -15.4473 106.3973 -132.556 102.3424 -135.8129 -14.7662 -74.8527 50.948 170.3622 169.9685 -64.2307 55.1834 49.4468 175.2476 -65.3382 -6.9781 -128.6104 112.068 114.3204 -7.3119 -126.6335 -125.8149 112.5528 -6.7688 72.8723 -51.0009 -166.4331 -52.5385 -176.4118 68.156 -173.3808 62.746 -52.6862 87.9289 -35.236 -150.0665 -32.175 -155.3399 89.8297 -154.7218 82.1133 -32.7171 -52.4947 -175.4487 68.9811 -178.1503 58.8957 -56.6744 61.2275 -61.7265 -177.2966 -45.1079 136.1852 82.36 -96.3469 -160.1818 21.1113 27.2836 148.3542 -90.4052 149.3583 -89.5711 31.6695 -91.3761 29.6945 150.9352 57.6516 -63.1927 179.7795 -179.05 60.1057 -56.9221 -63.1289 176.0268 58.9989 54.8053 -65.5356 177.2441 176.7107 56.3697 -60.8506 -66.8812 172.7779 55.5576 41.8856 -139.8807 163.3837 -18.3825 -79.6322 98.6016 -1.3939 -179.6813 177.3376 -0.9498 -0.3382 179.2088 -179.0131 0.5339 -56.7861 63.8972 -178.8341 64.6154 -174.7013 -57.4326 -178.4957 -57.8125 59.4563 -177.5308 2.4199 0.6954 -179.3538 -0.3035 179.704 -179.8631 0.1444 -0.0156 179.8413 -179.9664 -0.1095 179.6013 -0.2616 -0.4051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:16,21,14,13,9,18,20,8,7,10,11,15,6,19,5,12,17,4,3,1,2/CRV:6.3,7.3,12.3,14.3,16.3,17.3/rA:46OONCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3s7;s5;s6;s8;s9s13;s11s12;s3;s1s12;s15;s2s17;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s18;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901849 0.000000 6.090406 7.154254 0.000000 4.222035 6.115642 2.472697 0.000000 5.214255 6.544339 1.506948 1.569874 0.000000 2.914065 5.038483 3.769421 1.551407 2.598774 0.000000 4.355798 6.007488 2.464869 1.557413 2.471332 2.558211 0.000000 5.191842 7.447923 3.321728 1.547481 2.559156 2.526082 2.531994 0.000000 3.685005 5.790003 4.634497 2.570633 3.195297 1.542788 3.940449 2.951429 0.000000 5.464575 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3.884760 4.951163 6.310493 4.688421 5.099305 4.376705 2.471931 6.821334 6.143898 2.859625 7.197259 1.425941 2.460140 0.000000 3.729724 2.361211 5.356018 5.101010 4.966657 4.344457 5.181416 6.596367 5.101792 4.927060 3.853454 2.819147 7.092191 6.605647 2.448622 6.836577 2.440133 1.407260 1.415712 0.000000 2.762421 1.471716 7.937693 6.731554 7.421142 5.517914 6.587216 7.908100 6.212530 7.043909 6.771107 4.487786 8.409788 7.480008 5.279244 9.314564 3.070321 4.969240 2.519625 3.751303 0.000000 6.136083 7.583792 2.118148 2.235833 1.106462 3.295558 3.324967 2.600939 3.559862 3.284740 2.168307 3.896433 2.882564 3.818064 3.469645 2.539242 5.311931 4.681899 6.187113 5.899299 8.374093 0.000000 2.560836 5.176840 4.464555 2.139406 3.546560 1.117808 2.691741 2.742514 2.153048 3.986293 3.933725 2.192383 3.324380 2.780397 3.440013 5.411333 2.718977 4.615549 4.131420 4.882034 5.286994 4.186550 0.000000 3.572461 5.339241 3.355438 2.238057 3.316037 2.581578 1.105216 3.271092 4.114143 2.215740 4.002126 2.826005 4.576486 4.728442 3.539866 4.269514 3.322482 4.463050 4.318489 4.784498 5.671998 4.244368 2.376412 0.000000 5.166982 7.085238 2.952809 2.209289 3.173106 3.364259 1.106754 2.518120 4.630892 2.203218 4.430229 4.104376 4.057072 4.750438 4.562805 3.232990 4.929676 5.660414 5.982081 6.273978 7.436576 3.770885 3.259440 1.782868 0.000000 6.221633 8.376125 3.210641 2.189193 2.759386 3.509788 2.811509 1.107266 3.984818 3.609911 4.233595 4.720475 2.189730 3.505065 4.992522 3.000537 5.912931 6.335531 7.102024 7.255891 8.799698 2.547536 3.752202 3.729793 2.480694 0.000000 5.078224 7.623112 4.223821 2.181962 3.545628 2.827618 2.717387 1.111372 3.355489 4.093527 4.735794 4.244517 2.166782 2.786655 5.006919 4.443737 5.147986 6.360377 6.492871 6.986493 7.776102 3.688544 2.559321 3.154405 2.421601 1.775951 0.000000 3.297221 5.432831 5.674564 3.563766 4.315351 2.185442 4.755489 3.963150 1.107508 5.700621 4.055795 2.766215 3.505162 2.195396 3.673008 6.688894 3.259601 4.719263 4.422438 5.021296 5.629811 4.620051 2.475675 4.653225 5.436747 5.023168 4.164596 0.000000 4.418659 6.102994 4.564812 2.944729 3.086745 2.193368 4.406710 3.409928 1.106234 5.013612 2.752539 2.758702 2.825375 2.174677 3.000423 5.506426 3.845455 4.194119 4.849493 4.969521 6.661318 3.160462 3.078718 4.681859 5.127807 4.261044 4.066634 1.768937 0.000000 6.089413 7.023545 2.142814 3.435795 3.332289 4.580252 2.238573 4.357294 5.946103 1.104212 4.216058 4.580766 5.748701 6.479777 4.384924 2.585970 5.381619 5.025579 5.934014 5.752820 7.737845 4.106364 4.865769 2.798218 2.438486 4.105517 4.679435 6.745444 6.088925 0.000000 4.840165 5.410908 2.126140 2.997209 2.777929 3.638156 2.198170 4.394647 5.014940 1.104535 3.029452 3.142106 5.557307 5.928423 2.785443 3.381100 3.880815 3.268568 4.261106 3.972000 6.286328 3.820972 4.112183 2.409044 3.071053 4.534420 4.820464 5.659180 5.064512 1.788277 0.000000 5.882590 6.241588 2.540362 3.526437 2.162594 3.924726 4.137404 4.714884 4.412205 3.400315 1.103853 3.431392 5.078065 5.420234 2.166704 3.716367 4.619982 2.683711 4.894890 4.082308 7.382210 2.620135 4.969516 4.689961 5.024763 4.895769 5.633779 5.122441 3.760678 4.279604 3.153346 0.000000 5.316963 6.199502 3.395441 3.116832 2.177749 3.083041 4.301495 4.040535 2.985764 4.201188 1.109916 2.957901 3.924536 3.988223 2.153737 4.453426 4.244022 3.136137 4.829290 4.359367 7.148091 2.318717 4.200001 4.794583 5.156987 4.497475 4.968187 3.681186 2.117623 5.238794 4.118896 1.776135 0.000000 6.259579 8.309481 4.209751 2.890816 2.963755 3.381787 4.351707 2.190367 2.808163 5.012252 3.737250 4.555427 1.109631 2.178115 4.684732 4.412135 5.839042 6.040938 6.989128 7.048880 8.811396 2.286571 4.004223 5.080304 4.560296 2.533773 3.092934 3.827758 2.644220 5.849605 5.587562 4.519761 3.327429 0.000000 6.610576 9.085380 5.266964 3.552131 4.224157 4.001986 4.743795 2.183250 3.503275 5.769836 5.231945 5.452474 1.107193 2.192268 5.939750 5.249563 6.550869 7.346502 7.865365 8.185200 9.333353 3.719294 4.157399 5.365224 4.606252 2.505885 2.490331 4.357633 3.831041 6.462745 6.485124 6.088541 4.961931 1.777199 0.000000 4.638501 7.352969 5.852028 3.448563 4.629337 2.869431 4.575303 2.806769 2.185063 5.888189 5.179498 4.270151 2.178072 1.110495 5.238422 6.391494 4.950255 6.544870 6.334921 7.001713 7.338305 4.650590 2.614432 4.681926 4.741815 3.806387 2.592492 2.510687 3.091742 6.740520 6.282180 6.252636 4.930856 3.091519 2.507247 0.000000 5.588482 7.926333 6.129111 4.071611 4.713486 3.534338 5.519612 3.508433 2.186224 6.544478 4.992392 4.722615 2.195127 1.107065 5.336965 6.650270 5.588384 6.603100 6.822329 7.241304 8.114766 4.441172 3.793244 5.814284 5.827022 4.357303 3.798268 2.541966 2.483914 7.491000 6.888454 5.989353 4.384749 2.508703 2.539445 1.780414 0.000000 7.930622 8.932180 2.116473 4.241373 3.446905 5.699798 3.806645 4.681194 6.656990 2.781541 4.520707 5.950868 5.768649 6.910200 5.406639 1.105086 7.090489 6.148130 7.685584 7.242713 9.785842 3.584778 6.245220 4.769110 3.765284 3.975828 5.345351 7.656512 6.510508 2.465815 3.578558 4.279013 5.308851 5.516660 6.308216 7.415420 7.740994 0.000000 7.278033 8.845390 2.204385 3.210640 2.908785 4.782155 3.029972 3.155407 5.613886 2.803547 4.379118 5.469740 4.285345 5.552692 5.281699 1.117833 6.671118 6.351201 7.563114 7.397470 9.502020 2.857824 5.190536 4.108814 2.693363 2.285430 3.764944 6.662385 5.642631 2.811493 3.859550 4.556260 4.989630 4.218231 4.681934 5.960319 6.399117 1.794033 0.000000 7.893050 9.103245 2.120564 3.822555 2.740489 5.246809 4.083728 4.002275 5.818745 3.431654 3.849152 5.700890 4.681709 5.922542 5.101473 1.104614 7.029768 6.035816 7.748156 7.289663 9.971609 2.343390 5.961836 5.157203 4.150793 3.290276 4.915347 6.885307 5.498387 3.650131 4.207823 3.691677 4.317700 4.177048 5.189033 6.606977 6.582749 1.781350 1.797168 0.000000 5.338221 4.530473 4.373753 4.940210 4.133472 4.696487 5.209084 6.402162 5.312059 4.491256 2.785448 3.437239 6.824791 6.701887 2.176102 5.762116 3.919029 1.095670 3.446559 2.169285 5.903481 4.885619 5.571968 5.262159 6.277078 6.823172 7.089511 5.581148 4.801356 5.305710 3.646732 2.461705 3.320611 6.468857 7.918335 7.371935 7.267507 6.110075 6.566276 5.982699 0.000000 4.589234 2.499665 6.198075 6.159544 5.929318 5.438617 6.156774 7.670077 6.158365 5.762350 4.750600 3.913102 8.167980 7.675098 3.449233 7.665147 3.418450 2.188814 2.148432 1.094271 3.971044 6.847949 5.953150 5.737676 7.239053 8.296121 8.065359 6.023728 5.974141 6.493940 4.735259 4.801110 5.238135 8.084024 9.264804 8.075984 8.273986 7.974318 8.295493 8.105933 2.522282 0.000000 0.990333 3.940124 5.770901 3.738371 4.944727 2.432106 3.956873 4.503042 3.162743 5.061127 4.910290 2.495616 4.956258 4.061289 3.907692 6.894433 1.978895 4.672199 3.264627 4.417634 3.718279 5.709541 1.760904 3.217842 4.612465 5.500865 4.218307 2.831201 4.029374 5.895617 4.850054 5.884607 5.173857 5.593690 5.761870 3.743839 4.866981 7.624058 6.773008 7.500739 5.752733 5.367477 0.000000 2.531486 2.137652 7.680927 6.430137 7.271884 5.336139 6.087859 7.549434 6.217960 6.639648 6.840914 4.467278 8.202580 7.368280 5.394613 8.984520 3.092284 5.254624 2.864297 4.158544 1.102785 8.257165 4.936749 5.083488 6.836740 8.402024 7.301200 5.739468 6.794285 7.238951 5.959940 7.487689 7.322441 8.703217 9.076593 7.117180 8.107393 9.418092 9.079076 9.729718 6.233155 4.504669 3.380218 0.000000 3.858272 2.040461 8.888037 7.799855 8.431505 6.607595 7.599172 9.000775 7.279557 7.968337 7.713616 5.523276 9.506055 8.560541 6.203024 10.280131 4.119926 5.719044 3.358855 4.392874 1.101645 9.398217 6.386512 6.668720 8.445254 9.878850 8.865478 6.662566 7.687006 8.609813 7.150204 8.249778 8.095172 9.889504 10.432576 8.415451 9.165047 10.697675 10.504250 10.946208 6.559174 4.354474 4.802671 1.810064 0.000000 2.527398 2.137636 8.164303 6.691655 7.458433 5.319359 6.767767 7.740336 5.766522 7.386626 6.804232 4.454827 8.062030 6.978090 5.374743 9.522339 3.084418 5.237495 2.856036 4.146717 1.102806 8.325189 5.054480 5.900181 7.599379 8.710625 7.588653 5.032681 6.255378 8.171296 6.721586 7.521558 7.024462 8.489670 8.946483 6.800139 7.509151 10.101169 9.657327 10.111313 6.215504 4.495792 3.396573 1.796601 1.810047 0.000000 0.5132189 0.2315000 0.1932333 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= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14231 LenP2D= 45918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.476210738862 -904.574787958393 -0.098577219531 -904.822803054163 -0.248015095770 -904.830614790610 -0.007811736446 -904.862505484179 -0.031890693569 -904.863973908794 -0.001468424616 -904.864040080809 -0.000066172015 -904.864069576744 -0.000029495935 -904.864071269910 -0.000001693166 -904.864652114865 -0.000580844955 -904.864657364431 -0.000005249567 -904.864656934714 0.000000429717 -904.864657498067 -0.000000563353 -904.864657509199 -0.000000011132 -904.864657511537 -0.000000002338 -904.864657511644 -0.000000000106 -904.864657511708 -0.000000000065 -904.864657511654 0.000000000054 -904.864657512 18 9.010059080169e+02 -5.772794303303e+03 2.134051988764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22398874e+00 -9.43787600e-01 -4.85987917e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011752175 -0.024812045 -0.016739787 -0.006822563 0.002142864 -0.000418039 0.018838251 -0.006174871 -0.008054000 0.001424423 -0.001823878 -0.007329228 0.000422171 0.006832482 0.007358139 -0.004724637 -0.000787534 0.001322370 -0.004926135 -0.000209747 -0.004986981 0.006796203 0.000712756 -0.000720213 -0.002698177 -0.006188940 0.002101258 -0.011869518 0.012433578 0.006259195 0.001029405 0.001555027 0.012218166 -0.000297662 0.003117255 -0.002060723 0.006939034 -0.003529028 -0.000165897 0.002007086 -0.006982835 0.005921741 0.002223689 0.003889985 0.002434124 -0.004384106 0.008289577 0.005328848 -0.003492572 0.009097130 0.006618686 0.000559979 0.004968304 0.003916143 0.001339979 0.011091822 0.009517890 0.001715300 0.001816136 0.002319653 -0.015047520 0.001616548 -0.002702351 -0.001952607 0.006966985 -0.005772760 0.007554454 0.001402331 0.003220095 -0.001689609 -0.000036754 0.000736203 0.004224109 -0.002695604 -0.000642515 -0.002221498 -0.002971342 -0.000537398 -0.001834918 -0.001701368 -0.001229800 -0.001207875 -0.000156678 -0.000298625 0.000802582 0.000478643 -0.001012453 0.002844738 0.001302141 0.002839581 0.001743386 -0.002716535 -0.003478896 0.001317314 -0.006023035 -0.003230793 0.000524337 -0.001215329 0.000438365 -0.000498846 -0.000445141 0.001155578 0.001020613 -0.000423881 -0.000217376 -0.000525274 0.000285512 -0.002826281 0.000221719 -0.000649537 0.000819120 0.000354677 0.001714639 -0.001246350 0.004368210 -0.002556196 -0.003948669 0.001489983 -0.001190238 0.001914420 0.001616824 0.003415182 0.003043412 -0.003470245 0.000367524 -0.000725923 -0.007686787 0.003667324 0.001661178 -0.001207654 -0.003377492 -0.005341914 -0.004706565 -0.004964874 -0.005063583 -0.001865875 -0.005530865 -0.002393608 0.024812045 0.005343295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.878243573389 -904.878254604259 -0.000011030871 -904.878254259829 0.000000344430 -904.878254778137 -0.000000518308 -904.878254783136 -0.000000004999 -904.878254785257 -0.000000002121 -904.878254785474 -0.000000000216 -904.878254785440 0.000000000034 -904.878254785 8 9.002486467726e+02 -5.736129744707e+03 2.116222339154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786136 -18.775064 -13.978153 -9.957966 -9.953127 -9.929774 -9.920816 -9.915903 -9.912244 -9.907246 -9.906307 -9.903488 -9.897359 -9.895420 -9.894983 -9.893830 -9.893296 -9.889827 -9.887893 -9.887289 -9.886801 -0.965879 -0.943315 -0.840056 -0.779693 -0.753774 -0.708445 -0.693606 -0.688779 -0.659877 -0.653749 -0.642146 -0.617513 -0.592954 -0.568210 -0.563172 -0.536671 -0.525210 -0.513685 -0.506712 -0.486038 -0.465102 -0.449213 -0.439300 -0.428344 -0.419094 -0.405542 -0.394122 -0.393284 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0.461448 0.464300 0.476659 0.486182 0.487392 0.499048 0.507972 0.517832 0.523853 0.528812 0.549264 0.555232 0.569634 0.573236 0.601764 0.604876 0.627332 0.633139 0.637721 0.641020 0.662456 0.679995 0.694801 0.712961 0.745852 0.760658 0.766865 0.784818 0.794463 0.807148 0.816502 0.842098 0.849549 0.854156 0.870360 0.885098 0.896277 0.900820 0.919012 0.945968 0.965608 0.976579 0.979375 0.982216 0.992806 1.012491 1.020123 1.024221 1.047635 1.052982 1.073266 1.077877 1.081869 1.091543 1.095464 1.109738 1.122658 1.131665 1.142722 1.145045 1.162030 1.170579 1.185985 1.199682 1.204326 1.211614 1.229948 1.242500 1.265968 1.274869 1.300272 1.325397 1.344364 1.360196 1.402585 1.443713 1.446868 1.469022 1.521978 1.620829 1.644444 1.756002 1.810195 22.332311 22.501906 22.536066 22.546026 22.587513 22.590880 22.607697 22.619009 22.648952 22.654720 22.682890 22.695300 22.699241 22.717735 22.737630 22.752253 22.764818 22.835516 31.570247 41.534701 41.579507 29.116808 29.116718 22.048872 15.955190 15.956093 15.958426 15.958386 15.956883 15.959143 15.957617 15.957707 15.952617 15.953295 15.957155 15.958026 15.957943 15.956590 15.954126 15.954191 15.955299 15.956568 2.515501 2.606953 1.614575 1.493606 1.424052 1.492687 1.463095 1.511758 1.572606 1.563235 1.532352 1.621234 1.517386 1.465251 1.507772 1.500641 1.477194 1.226168 1.487720 1.489680 1.489699 1.443215 1.090137 1.344256 1.149607 1.059615 1.214253 1.181263 1.174770 1.183865 1.099564 1.125598 1.137187 1.258586 1.255896 1.365538 1.328152 1.245058 1.313626 1.312511 1.330466 1.371815 1.459752 1.663905 1.320144 1.319137 1.554233 1.426319 1.309047 1.856383 1.492635 1.408490 1.633772 1.482293 1.477166 1.882235 1.783014 1.539830 1.650094 1.583029 1.934001 1.211927 1.121743 1.164197 1.126354 1.507213 1.308743 1.429039 1.418444 1.105094 1.199504 1.355326 1.234474 1.250426 1.410482 1.234540 1.289800 1.419152 1.267555 1.192156 1.257435 1.235909 1.490466 1.334809 1.600267 1.467434 1.451859 1.307755 1.211962 1.381383 1.440014 1.331807 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2.801839 2.856235 2.930276 2.874713 3.025757 3.040161 3.059693 2.837909 3.035977 2.998700 3.218489 3.720418 3.637545 5.083663 5.389382 57.410546 57.413712 57.392368 57.405215 57.410785 57.404183 57.406307 57.409623 57.407337 57.405361 57.372618 57.394844 57.392477 57.389733 57.397903 57.400514 57.391083 57.394283 80.070893 105.845189 105.840487 9.002486467726D+02 PT7348S 2018-04-10T06:23:07.000+02:00 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.439939 -0.257093 -0.070814 0.365470 -0.168948 -0.309851 -0.558459 -0.526239 -0.436395 -0.446642 -0.711790 0.262559 -0.420111 -0.402878 0.436861 -0.657707 -0.076425 -0.487069 0.166101 -0.373322 -0.504012 0.219561 0.143048 0.248190 0.229887 0.207091 0.211788 0.215859 0.226154 0.211856 0.239109 0.260784 0.215754 0.200270 0.204136 0.190688 0.211641 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78614 -18.77506 -13.97815 -9.95797 -9.95313 -9.92977 -9.92082 -9.91590 -9.91224 -9.90725 -9.90631 -9.90349 -9.89736 -9.89542 -9.89498 -9.89383 -9.89330 -9.88983 -9.88789 -9.88729 -9.88680 -0.96588 -0.94331 -0.84006 -0.77969 -0.75377 -0.70845 -0.69361 -0.68878 -0.65988 -0.65375 -0.64215 -0.61751 -0.59295 -0.56821 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13229 0.85945 0.94478 0.90349 1.14165 1.11668 1.19874 0.34678 0.36004 0.43462 1.13230 0.85941 0.94164 0.89992 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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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.438530 -0.280729 -0.056657 0.404178 -0.184865 -0.325137 -0.563613 -0.538958 -0.436472 -0.455902 -0.683376 0.278607 -0.400828 -0.395325 0.436626 -0.649293 -0.094662 -0.500992 0.180116 -0.359857 -0.492981 0.209386 0.150741 0.231056 0.232202 0.212830 0.202559 0.212027 0.219732 0.220351 0.248668 0.252418 0.208557 0.197941 0.200984 0.185115 0.210680 0.228867 0.188914 0.227270 0.242330 0.248900 0.347649 0.228912 0.220784 0.229780 0.00000 1.15208186e+00 -8.83137969e-01 -4.46440347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9283 -2.2447 -1.1347 3.8602 -126.3854 -125.6709 -123.0844 2.4074 2.4732 1.6331 -1.3385 -0.6240 1.9625 2.4074 2.4732 1.6331 -17.5709 -55.2077 6.3199 -12.7909 -24.2265 -15.2937 -11.8191 -12.9455 -1.2844 -14.3105 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-0.000000719 -0.000012153 262.19809999999984 AuxInfo=1/0/N:16,21,14,13,9,18,20,8,7,10,11,15,6,19,5,12,17,4,3,1,2/CRV:6.3,7.3,12.3,14.3,16.3,17.3/rA:46OONCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3s7;s5;s6;s8;s9s13;s11s12;s3;s1s12;s15;s2s17;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s18;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000292245 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:16,21,14,13,9,18,20,8,7,10,11,15,6,19,5,12,17,4,3,1,2/CRV:6.3,7.3,12.3,14.3,16.3,17.3/rA:46OONCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3s7;s5;s6;s8;s9s13;s11s12;s3;s1s12;s15;s2s17;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s18;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25402.inp" -scrdir="/scratch/" chk=000292245-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292245 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000767 0.000136 0.015393 0.005642 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.625060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.7804928056 260 604 260 78 78 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 46 46 46 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 0 262.19809999999984 AuxInfo=1/0/N:16,21,14,13,9,18,20,8,7,10,11,15,6,19,5,12,17,4,3,1,2/CRV:6.3,7.3,12.3,14.3,16.3,17.3/rA:46OONCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3s7;s5;s6;s8;s9s13;s11s12;s3;s1s12;s15;s2s17;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s18;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966559 0.000000 6.028063 7.064866 0.000000 4.281551 6.213295 2.489018 0.000000 5.283029 6.612577 1.498817 1.595524 0.000000 2.966908 5.119323 3.756373 1.572717 2.645350 0.000000 4.388439 6.114024 2.431214 1.573777 2.484924 2.582953 0.000000 5.261280 7.557778 3.439125 1.559759 2.605595 2.546029 2.564181 0.000000 3.725818 5.867433 4.735633 2.626293 3.335481 1.559971 3.991465 2.966776 0.000000 5.259241 6.290884 1.491141 2.496792 2.369890 3.565468 1.558390 3.654441 4.907005 0.000000 5.001478 5.772863 2.507410 2.639744 1.558862 2.858464 3.504806 3.859588 3.321834 3.184914 0.000000 2.474640 3.808021 3.884559 2.548545 3.009751 1.525969 3.074163 3.904744 2.542204 3.540161 2.527878 0.000000 5.734990 8.074253 4.447014 2.606497 3.263662 2.988317 3.969408 1.544724 2.536614 4.943285 4.171287 4.389193 0.000000 4.838160 7.284019 5.277113 3.059614 3.926158 2.578499 4.448313 2.541003 1.544129 5.553840 4.375695 3.922626 1.544596 0.000000 3.768375 4.255778 3.329112 2.940418 2.590594 2.521552 3.481432 4.395556 3.277356 3.336136 1.518069 1.419643 4.837494 4.644819 0.000000 7.273097 8.504732 1.481341 3.324258 2.514300 4.816931 3.212492 3.676503 5.656199 2.488546 3.766423 5.231871 4.683377 5.843779 4.767110 0.000000 1.419444 2.542795 5.100164 3.770168 4.392954 2.579105 3.952489 5.042572 3.466256 4.466094 3.841110 1.421550 5.543890 4.836088 2.463408 6.468708 0.000000 4.242662 3.679791 4.232402 4.290869 3.815335 3.823151 4.559134 5.785352 4.532057 4.121314 2.565270 2.442128 6.242328 5.977160 1.412567 5.697358 2.823401 0.000000 2.443543 1.404023 5.747171 4.917996 5.226798 3.884760 4.951163 6.310493 4.688421 5.099304 4.376705 2.471931 6.821334 6.143898 2.859625 7.197259 1.425940 2.460140 0.000000 3.729724 2.361210 5.356019 5.101011 4.966657 4.344457 5.181416 6.596367 5.101793 4.927061 3.853455 2.819147 7.092191 6.605647 2.448622 6.836577 2.440132 1.407261 1.415711 0.000000 2.762422 1.471716 7.937693 6.731554 7.421141 5.517914 6.587216 7.908100 6.212530 7.043909 6.771108 4.487786 8.409788 7.480008 5.279244 9.314564 3.070321 4.969241 2.519626 3.751303 0.000000 6.136083 7.583792 2.118149 2.235833 1.106462 3.295558 3.324967 2.600939 3.559862 3.284740 2.168306 3.896433 2.882564 3.818064 3.469645 2.539242 5.311932 4.681899 6.187113 5.899299 8.374093 0.000000 2.560836 5.176840 4.464554 2.139406 3.546559 1.117807 2.691741 2.742513 2.153047 3.986293 3.933725 2.192383 3.324380 2.780397 3.440012 5.411333 2.718978 4.615549 4.131421 4.882034 5.286994 4.186549 0.000000 3.572461 5.339241 3.355438 2.238057 3.316037 2.581578 1.105217 3.271092 4.114143 2.215740 4.002126 2.826006 4.576486 4.728442 3.539866 4.269514 3.322483 4.463051 4.318488 4.784499 5.671998 4.244369 2.376412 0.000000 5.166982 7.085238 2.952808 2.209288 3.173106 3.364258 1.106753 2.518119 4.630891 2.203218 4.430229 4.104376 4.057072 4.750438 4.562805 3.232989 4.929676 5.660414 5.982081 6.273978 7.436576 3.770885 3.259439 1.782868 0.000000 6.221633 8.376124 3.210640 2.189192 2.759386 3.509788 2.811508 1.107265 3.984818 3.609911 4.233595 4.720475 2.189729 3.505065 4.992521 3.000537 5.912931 6.335531 7.102024 7.255891 8.799698 2.547535 3.752201 3.729793 2.480694 0.000000 5.078223 7.623111 4.223821 2.181962 3.545628 2.827618 2.717387 1.111372 3.355488 4.093527 4.735794 4.244517 2.166783 2.786655 5.006919 4.443737 5.147987 6.360378 6.492871 6.986493 7.776102 3.688545 2.559321 3.154405 2.421601 1.775952 0.000000 3.297221 5.432831 5.674564 3.563766 4.315351 2.185442 4.755489 3.963151 1.107509 5.700620 4.055795 2.766215 3.505163 2.195396 3.673009 6.688894 3.259601 4.719263 4.422438 5.021295 5.629811 4.620051 2.475675 4.653225 5.436747 5.023167 4.164596 0.000000 4.418659 6.102993 4.564812 2.944728 3.086744 2.193368 4.406710 3.409927 1.106234 5.013612 2.752539 2.758703 2.825375 2.174677 3.000423 5.506425 3.845455 4.194119 4.849493 4.969521 6.661318 3.160461 3.078717 4.681859 5.127807 4.261043 4.066634 1.768937 0.000000 6.089412 7.023544 2.142814 3.435795 3.332288 4.580252 2.238572 4.357294 5.946102 1.104211 4.216057 4.580765 5.748700 6.479777 4.384923 2.585970 5.381619 5.025579 5.934013 5.752820 7.737845 4.106364 4.865768 2.798218 2.438486 4.105516 4.679434 6.745443 6.088925 0.000000 4.840166 5.410908 2.126140 2.997210 2.777929 3.638156 2.198170 4.394647 5.014941 1.104535 3.029452 3.142106 5.557307 5.928424 2.785442 3.381100 3.880816 3.268568 4.261105 3.972001 6.286328 3.820972 4.112183 2.409045 3.071053 4.534420 4.820464 5.659181 5.064511 1.788276 0.000000 5.882591 6.241588 2.540363 3.526438 2.162594 3.924727 4.137404 4.714885 4.412206 3.400316 1.103853 3.431393 5.078065 5.420235 2.166704 3.716367 4.619983 2.683711 4.894890 4.082309 7.382211 2.620135 4.969517 4.689962 5.024763 4.895769 5.633780 5.122441 3.760678 4.279603 3.153346 0.000000 5.316962 6.199501 3.395441 3.116833 2.177749 3.083041 4.301495 4.040535 2.985763 4.201188 1.109916 2.957900 3.924536 3.988223 2.153736 4.453426 4.244022 3.136137 4.829290 4.359368 7.148091 2.318717 4.200000 4.794583 5.156986 4.497474 4.968187 3.681185 2.117623 5.238793 4.118895 1.776136 0.000000 6.259579 8.309480 4.209751 2.890816 2.963755 3.381787 4.351707 2.190368 2.808163 5.012252 3.737250 4.555428 1.109631 2.178115 4.684732 4.412135 5.839043 6.040938 6.989129 7.048880 8.811396 2.286571 4.004222 5.080304 4.560296 2.533773 3.092935 3.827758 2.644220 5.849604 5.587562 4.519762 3.327429 0.000000 6.610576 9.085379 5.266964 3.552130 4.224157 4.001986 4.743795 2.183250 3.503275 5.769836 5.231945 5.452474 1.107193 2.192268 5.939750 5.249562 6.550870 7.346502 7.865365 8.185200 9.333353 3.719294 4.157399 5.365224 4.606251 2.505884 2.490331 4.357633 3.831041 6.462744 6.485124 6.088542 4.961930 1.777199 0.000000 4.638500 7.352969 5.852027 3.448563 4.629336 2.869431 4.575303 2.806769 2.185062 5.888189 5.179498 4.270151 2.178072 1.110495 5.238422 6.391494 4.950255 6.544869 6.334921 7.001712 7.338305 4.650590 2.614432 4.681925 4.741814 3.806387 2.592492 2.510688 3.091741 6.740519 6.282180 6.252636 4.930855 3.091519 2.507247 0.000000 5.588481 7.926332 6.129111 4.071610 4.713485 3.534338 5.519612 3.508433 2.186223 6.544477 4.992392 4.722615 2.195128 1.107065 5.336965 6.650269 5.588384 6.603100 6.822329 7.241303 8.114766 4.441171 3.793243 5.814284 5.827021 4.357302 3.798268 2.541966 2.483914 7.490999 6.888453 5.989352 4.384748 2.508703 2.539445 1.780414 0.000000 7.930622 8.932180 2.116473 4.241373 3.446906 5.699798 3.806645 4.681194 6.656989 2.781541 4.520706 5.950868 5.768649 6.910201 5.406638 1.105087 7.090489 6.148130 7.685584 7.242713 9.785842 3.584779 6.245219 4.769111 3.765284 3.975828 5.345351 7.656512 6.510507 2.465815 3.578557 4.279013 5.308851 5.516660 6.308215 7.415420 7.740994 0.000000 7.278033 8.845389 2.204384 3.210640 2.908785 4.782154 3.029971 3.155407 5.613885 2.803546 4.379118 5.469740 4.285344 5.552692 5.281698 1.117833 6.671118 6.351200 7.563114 7.397470 9.502020 2.857824 5.190535 4.108814 2.693362 2.285430 3.764943 6.662384 5.642629 2.811493 3.859550 4.556260 4.989630 4.218231 4.681934 5.960318 6.399117 1.794033 0.000000 7.893050 9.103245 2.120564 3.822555 2.740490 5.246810 4.083727 4.002276 5.818745 3.431654 3.849152 5.700890 4.681709 5.922542 5.101472 1.104614 7.029768 6.035816 7.748156 7.289664 9.971609 2.343389 5.961835 5.157203 4.150792 3.290275 4.915347 6.885307 5.498386 3.650131 4.207823 3.691677 4.317700 4.177047 5.189032 6.606976 6.582749 1.781351 1.797168 0.000000 5.338221 4.530473 4.373753 4.940211 4.133472 4.696487 5.209084 6.402163 5.312060 4.491256 2.785448 3.437239 6.824791 6.701887 2.176102 5.762116 3.919029 1.095670 3.446558 2.169285 5.903481 4.885619 5.571968 5.262159 6.277077 6.823172 7.089512 5.581148 4.801357 5.305710 3.646732 2.461705 3.320612 6.468857 7.918335 7.371935 7.267506 6.110075 6.566276 5.982700 0.000000 4.589234 2.499665 6.198075 6.159545 5.929318 5.438617 6.156775 7.670078 6.158365 5.762350 4.750601 3.913102 8.167980 7.675099 3.449233 7.665148 3.418450 2.188814 2.148432 1.094271 3.971043 6.847949 5.953150 5.737677 7.239053 8.296121 8.065359 6.023728 5.974142 6.493940 4.735259 4.801111 5.238136 8.084024 9.264804 8.075983 8.273986 7.974318 8.295493 8.105933 2.522282 0.000000 0.990333 3.940124 5.770902 3.738371 4.944727 2.432105 3.956873 4.503042 3.162743 5.061127 4.910291 2.495616 4.956258 4.061289 3.907692 6.894433 1.978896 4.672200 3.264627 4.417635 3.718279 5.709541 1.760905 3.217842 4.612465 5.500864 4.218307 2.831201 4.029375 5.895617 4.850054 5.884608 5.173857 5.593690 5.761870 3.743839 4.866981 7.624058 6.773008 7.500739 5.752734 5.367478 0.000000 2.531486 2.137651 7.680927 6.430136 7.271883 5.336138 6.087859 7.549434 6.217959 6.639647 6.840914 4.467277 8.202580 7.368280 5.394613 8.984520 3.092284 5.254623 2.864296 4.158543 1.102784 8.257165 4.936749 5.083488 6.836739 8.402023 7.301199 5.739467 6.794284 7.238950 5.959940 7.487690 7.322440 8.703217 9.076593 7.117179 8.107393 9.418092 9.079075 9.729717 6.233154 4.504668 3.380218 0.000000 3.858272 2.040462 8.888037 7.799856 8.431504 6.607595 7.599172 9.000775 7.279557 7.968337 7.713616 5.523276 9.506055 8.560541 6.203024 10.280131 4.119925 5.719045 3.358855 4.392874 1.101645 9.398217 6.386512 6.668720 8.445254 9.878849 8.865477 6.662565 7.687006 8.609812 7.150204 8.249779 8.095172 9.889504 10.432575 8.415451 9.165046 10.697675 10.504250 10.946209 6.559174 4.354474 4.802671 1.810063 0.000000 2.527399 2.137636 8.164303 6.691656 7.458433 5.319359 6.767767 7.740336 5.766522 7.386626 6.804233 4.454827 8.062030 6.978090 5.374744 9.522339 3.084418 5.237495 2.856036 4.146716 1.102806 8.325189 5.054480 5.900181 7.599379 8.710625 7.588654 5.032681 6.255379 8.171296 6.721586 7.521559 7.024462 8.489671 8.946484 6.800140 7.509151 10.101169 9.657327 10.111314 6.215504 4.495791 3.396573 1.796601 1.810046 0.000000 C18H25NO2 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 0 262.19809999999984 AuxInfo=1/0/N:16,21,14,13,9,18,20,8,7,10,11,15,6,19,5,12,17,4,3,1,2/CRV:6.3,7.3,12.3,14.3,16.3,17.3/rA:46OONCCCCCCCCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s4;s6;s3s7;s5;s6;s8;s9s13;s11s12;s3;s1s12;s15;s2s17;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s18;s20;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5132189 0.2315000 0.1932333 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= 15576 NPrTT= 78331 LenC2= 14231 LenP2D= 45918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.505824088959 -904.595823222937 -0.089999133978 -904.834474932190 -0.238651709253 -904.850321003545 -0.015846071355 -904.876227037288 -0.025906033743 -904.877876339997 -0.001649302709 -904.877960408853 -0.000084068856 -904.877988430231 -0.000028021379 -904.877990760649 -0.000002330417 -904.878270499451 -0.000279738802 -904.878275335173 -0.000004835722 -904.878274704804 0.000000630369 -904.878275508599 -0.000000803795 -904.878275523270 -0.000000014671 -904.878275524211 -0.000000000941 -904.878275524315 -0.000000000104 -904.878275524331 -0.000000000016 -904.878275524358 -0.000000000027 -904.878275524 18 9.002487625162e+02 -5.736129972920e+03 2.116222442074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224998 IEndB= 224998 NGot= 402653184 MDV= 402512687 LenX= 402512687 LenY= 402444646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.57D+02 8.29D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.12D+02 2.21D+00. 138 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 3.94D-01 5.17D-02. 138 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.38D-04 8.66D-04. 71 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.82D-08 1.38D-05. 4 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.54D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.55D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 629 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.259 2.966 193.784 -8.619 14.053 159.692 408.535 3.439 342.946 -33.859 58.953 295.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8486.900S 2018-04-10T06:58:42.000+02:00 -18.78613 -18.77507 -13.97813 -9.95796 -9.95313 -9.92977 -9.92081 -9.91590 -9.91223 -9.90724 -9.90629 -9.90349 -9.89737 -9.89543 -9.89499 -9.89384 -9.89330 -9.88984 -9.88790 -9.88729 -9.88678 -0.96588 -0.94332 -0.84005 -0.77969 -0.75378 -0.70845 -0.69360 -0.68878 -0.65987 -0.65375 -0.64214 -0.61752 -0.59295 -0.56821 -0.56318 -0.53667 -0.52521 -0.51368 -0.50671 -0.48604 -0.46510 -0.44921 -0.43930 -0.42835 -0.41909 -0.40555 -0.39412 -0.39329 -0.39041 -0.38492 -0.37984 -0.37259 -0.36373 -0.36100 -0.35481 -0.34866 -0.34089 -0.33884 -0.33614 -0.32922 -0.32211 -0.31582 -0.30749 -0.30339 -0.29572 -0.29173 -0.29016 -0.28850 -0.28591 -0.26518 -0.26301 -0.26168 -0.24986 -0.24826 -0.19454 -0.16738 -0.15187 -0.02302 -0.01126 0.01905 0.05724 0.06943 0.07984 0.08198 0.09416 0.09489 0.10314 0.10419 0.10940 0.11178 0.11582 0.11789 0.12399 0.13082 0.13658 0.13820 0.14192 0.15035 0.15267 0.15552 0.16333 0.16567 0.17331 0.17589 0.17971 0.18853 0.19154 0.19328 0.19528 0.19749 0.20142 0.20584 0.20742 0.21478 0.21557 0.22451 0.22484 0.23466 0.24475 0.24682 0.24855 0.25450 0.26174 0.26444 0.27052 0.27738 0.28353 0.28698 0.29874 0.30134 0.30388 0.31911 0.32142 0.32559 0.33431 0.33573 0.34549 0.35301 0.35920 0.36275 0.37089 0.37695 0.38514 0.38791 0.39114 0.39829 0.40230 0.40649 0.41441 0.42215 0.43078 0.43448 0.44179 0.44512 0.44817 0.46146 0.46431 0.47668 0.48620 0.48738 0.49908 0.50800 0.51782 0.52391 0.52882 0.54925 0.55524 0.56967 0.57322 0.60178 0.60487 0.62737 0.63311 0.63771 0.64101 0.66246 0.68000 0.69482 0.71300 0.74587 0.76068 0.76683 0.78485 0.79447 0.80715 0.81648 0.84211 0.84954 0.85414 0.87037 0.88510 0.89629 0.90082 0.91900 0.94597 0.96561 0.97657 0.97938 0.98222 0.99282 1.01251 1.02012 1.02421 1.04765 1.05301 1.07326 1.07787 1.08188 1.09155 1.09547 1.10975 1.12267 1.13165 1.14273 1.14504 1.16202 1.17059 1.18597 1.19969 1.20432 1.21162 1.22995 1.24249 1.26597 1.27486 1.30027 1.32540 1.34437 1.36020 1.40260 1.44373 1.44687 1.46904 1.52203 1.62082 1.64442 1.75602 1.81019 22.33231 22.50191 22.53607 22.54603 22.58751 22.59089 22.60769 22.61900 22.64895 22.65473 22.68289 22.69530 22.69924 22.71774 22.73763 22.75225 22.76482 22.83551 31.57027 41.53470 41.57950 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.438491 -0.280714 -0.056610 0.403716 -0.184807 -0.323855 -0.563576 -0.539056 -0.436747 -0.455723 -0.683462 0.278239 -0.400706 -0.395338 0.436663 -0.649360 -0.094841 -0.500975 0.180050 -0.359842 -0.492999 0.209367 0.150551 0.231045 0.232220 0.212852 0.202617 0.212047 0.219760 0.220290 0.248634 0.252418 0.208544 0.197901 0.200969 0.185116 0.210658 0.228878 0.188919 0.227263 0.242316 0.248928 0.347651 0.228918 0.220783 0.229788 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 O O N C C C C C C C C C C C C C C C C C C -0.090839 -0.280714 -0.056610 0.403716 0.024560 -0.173304 -0.100312 -0.123587 -0.004940 0.013201 -0.222500 0.278239 -0.001836 0.000436 0.436663 -0.004299 -0.094841 -0.258659 0.180050 -0.110914 0.186490 0.00000 1.07727035e+00 9.61314700e-01 4.70647687e-01 2.49259171e+02 2.96554880e+00 1.93784005e+02 -8.61947043e+00 1.40525868e+01 1.59692312e+02 -57.9410 -14.5907 -0.0009 -0.0004 -0.0004 5.8631 9.7493 39.8970 63.4539 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.9385 39.7225 63.3995 86.8399 116.0923 129.5583 131.3973 173.6735 182.8241 199.7073 206.5827 230.9656 263.4461 281.7888 298.5370 308.6094 313.0762 325.1201 345.9686 351.6334 355.5275 387.2425 407.3620 424.2930 447.8105 467.4872 497.2385 518.4687 545.1807 572.3744 596.2300 602.6315 616.4859 630.1183 687.6368 723.4957 728.9776 755.3098 777.6423 813.8208 826.0521 835.2422 846.2985 860.7932 885.0733 904.6664 933.8697 937.8580 943.1686 961.0529 969.5085 978.0533 998.8072 1005.6420 1016.1235 1037.1096 1053.2399 1072.4299 1087.5219 1104.2272 1109.4514 1113.3202 1121.3867 1131.8021 1138.1823 1144.6107 1155.2141 1170.5589 1179.8610 1189.8957 1205.3482 1219.6308 1223.0280 1235.8616 1250.8821 1254.0550 1264.2107 1267.9195 1278.5020 1281.3859 1290.8053 1313.3809 1321.0678 1333.1649 1335.0120 1339.5792 1342.5420 1348.6238 1355.1915 1396.0604 1422.8426 1430.0740 1439.4653 1454.2635 1457.0552 1458.7206 1463.9344 1464.7062 1465.0098 1468.9853 1471.7011 1475.5535 1479.7008 1484.2668 1491.3494 1591.9803 1616.2111 2869.3484 2869.9831 2952.9204 2956.7615 2962.3499 2966.3626 2986.8999 2987.1074 2994.3806 3005.5035 3011.5096 3018.6341 3023.5283 3027.4523 3031.4048 3045.0801 3046.8783 3054.3354 3070.2534 3076.8967 3099.9274 3116.8064 3131.5384 3166.3292 3545.6829 3.0448 4.4570 3.9029 3.6383 2.9642 3.6730 2.9216 2.8299 2.7409 1.1241 1.1519 3.0287 2.9743 3.0225 3.4330 2.2943 2.9748 1.3700 2.5229 3.4113 2.4559 3.6615 2.3048 2.6462 3.9359 3.3707 2.2379 3.8233 4.2659 4.3493 5.3281 3.9547 2.4874 4.1049 4.5764 4.4191 3.1508 3.9383 2.2925 1.4933 2.1174 1.9586 2.4582 3.0395 1.8800 2.3513 1.9767 1.4484 2.7586 2.8660 2.7088 2.5303 1.9402 2.3897 2.3645 2.6213 2.2321 2.0110 1.9803 1.5256 1.2451 1.4995 2.2458 1.6813 1.9907 1.4841 1.3697 1.5844 1.4348 2.1142 1.7440 2.3680 1.5599 1.5337 1.3866 1.4183 1.5677 1.4903 1.7353 1.5554 1.5179 1.4535 1.2424 1.5219 1.3463 1.7318 1.4518 1.5311 1.3991 3.8432 3.9311 1.1864 1.2096 1.1150 1.0522 1.0880 1.0632 1.0880 1.0531 1.0916 1.0778 1.0954 1.0890 1.0534 2.9610 8.0051 6.7914 1.0646 1.0705 1.0646 1.0679 1.0643 1.0617 1.0620 1.0604 1.0286 1.0640 1.0845 1.0761 1.0948 1.0938 1.1023 1.1013 1.1010 1.0921 1.1046 1.1020 1.1047 1.1049 1.0888 1.0951 1.0648 0.0060 0.0041 0.0092 0.0162 0.0235 0.0363 0.0297 0.0503 0.0540 0.0264 0.0290 0.0952 0.1216 0.1414 0.1803 0.1287 0.1718 0.0853 0.1779 0.2485 0.1829 0.3235 0.2253 0.2807 0.4650 0.4340 0.3260 0.6055 0.7470 0.8395 1.1160 0.8462 0.5570 0.9603 1.2749 1.3629 0.9865 1.3238 0.8168 0.5827 0.8513 0.8050 1.0373 1.3269 0.8677 1.1338 1.0157 0.7506 1.4458 1.5596 1.5002 1.4261 1.1404 1.4239 1.4384 1.6612 1.4589 1.3627 1.3799 1.0960 0.9030 1.0950 1.6639 1.2690 1.5194 1.1456 1.0769 1.2791 1.1768 1.7637 1.4928 2.0753 1.3748 1.3802 1.2783 1.3142 1.4762 1.4116 1.6712 1.5047 1.4901 1.4772 1.2775 1.5937 1.4138 1.8310 1.5418 1.6407 1.5139 4.4132 4.6889 1.4296 1.4767 1.3893 1.3161 1.3640 1.3425 1.3753 1.3317 1.3878 1.3754 1.4052 1.4049 1.3673 3.8801 11.9534 10.4521 5.1644 5.1951 5.4694 5.5008 5.5026 5.5042 5.5825 5.5745 5.4340 5.6626 5.7949 5.7772 5.8967 5.9065 5.9680 6.0164 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