Gaussian 09 GINC-KIMIK2024 CBGUSER 000266125 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:21,22,23,18,20,15,8,9,19,10,11,7,16,5,14,13,17,6,12,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.3,15.3,16.3,17.3,20.2,22.1/rA:45OO1NN2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s12;s13;s13;s1s2;s4s14;s14;s4s15;s17;s16;s18;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26637.inp" -scrdir="/scratch/" chk=000266125.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 000266125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 21 22 22 23 12 16 16 6 10 11 17 19 7 8 9 24 7 12 25 26 27 10 28 29 11 30 31 32 33 34 35 13 36 14 15 17 18 19 37 21 20 22 38 39 23 40 41 42 43 23 44 45 1.4661 1.3815 1.2091 1.5077 1.5044 1.502 1.3923 1.3289 1.5455 1.546 1.5457 1.11 1.5516 1.5494 1.1211 1.104 1.1034 1.5475 1.1028 1.1026 1.5459 1.1026 1.1029 1.1081 1.1086 1.1086 1.1133 1.5114 1.1197 1.4367 1.3759 1.4253 1.4299 1.4317 1.0899 1.4876 1.4347 1.3719 1.0925 1.0978 1.3704 1.0916 1.1033 1.1012 1.1005 1.427 1.0895 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 10 17 7 7 7 8 8 9 3 3 3 7 7 12 5 5 5 6 6 26 5 5 5 10 10 28 5 5 5 11 11 30 3 3 3 8 8 32 3 3 3 9 9 34 1 1 1 6 6 13 12 12 14 13 13 17 13 13 19 1 1 2 4 4 14 14 14 22 4 4 15 17 17 23 16 16 16 41 41 42 18 18 23 20 20 22 1 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 16 10 11 11 19 8 9 24 9 24 24 7 12 25 12 25 25 6 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 6 13 36 13 36 36 14 15 15 17 18 18 19 37 37 2 21 21 14 20 20 22 38 38 15 39 39 23 40 40 41 42 43 42 43 43 23 44 44 22 45 45 117.4467 107.7883 110.4793 108.3938 118.2049 108.8686 108.6074 110.0343 108.8865 110.1666 110.2386 111.0939 109.8699 106.6377 111.6603 109.8773 107.5136 108.8723 109.902 110.4676 111.9944 110.0594 105.521 108.705 110.2481 110.3325 110.6357 110.7384 106.1741 108.653 110.4152 110.3082 110.7757 110.6295 106.0543 111.5112 108.5116 107.9827 111.1286 110.9994 106.514 111.6653 108.041 108.3565 111.0889 111.6538 105.7837 106.2687 104.6407 108.5738 112.5917 111.8322 112.4034 120.3792 120.3493 119.271 117.6453 123.9526 118.4008 119.3924 120.9493 119.6519 121.9688 108.6927 129.318 122.2462 117.7941 119.9594 120.6589 118.677 120.6593 123.2256 117.0897 119.6843 119.8201 118.0718 122.1078 110.0562 112.458 111.0389 107.1182 107.5129 108.4563 120.6437 120.7734 118.5822 120.5085 120.8243 118.6665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 19 19 17 17 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 3 3 3 12 12 12 25 25 25 3 3 3 7 7 7 25 25 25 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 6 6 36 36 12 12 15 15 12 12 14 14 13 13 18 18 13 13 17 17 13 13 37 37 1 1 1 2 2 2 4 4 14 14 14 14 38 38 17 17 40 40 18 18 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 12 12 12 16 16 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 17 17 19 19 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 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 6 13 36 2 21 7 12 25 7 12 25 8 32 33 8 32 33 9 34 35 9 34 35 14 20 15 39 6 26 27 6 26 27 6 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 5 26 27 5 26 27 5 26 27 1 13 36 1 13 36 1 13 36 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 14 15 14 15 14 15 17 18 17 18 19 37 19 37 4 20 4 20 22 38 22 38 4 39 4 39 41 42 43 41 42 43 23 40 23 40 23 44 23 44 22 45 22 45 20 45 20 45 103.6174 -137.0518 -16.8303 8.8943 -172.6127 -61.8158 174.124 57.895 56.4506 -67.6096 176.1614 59.8611 -62.8604 -177.9372 -59.7368 177.5418 62.465 -58.0117 179.5375 65.3652 59.8839 -62.5669 -176.7392 0.198 -179.6082 -0.8418 179.4028 57.4239 -179.5728 -63.5397 -61.0012 62.0021 178.0352 178.249 -58.7477 57.2854 -59.4161 179.1522 62.195 58.8333 -62.5984 -179.5556 179.84 58.4084 -58.5489 59.6579 -62.0175 -178.9141 -58.7559 179.5687 62.6721 -179.7185 58.606 -58.2905 2.9937 -118.746 124.2072 126.0301 4.2904 -112.7564 -114.7675 123.4928 6.4459 -63.0408 -177.0328 55.2771 173.229 59.237 -68.4531 52.6354 -61.3566 170.9533 0.4624 121.6722 -119.9846 121.6566 -117.1336 1.2095 -120.9005 0.3093 118.6524 -0.635 120.0526 -122.1223 120.8199 -118.4925 -0.6674 -121.866 -1.1785 116.6467 137.1666 -43.0711 -107.8531 71.9092 19.535 -160.7028 178.4514 -1.9656 -1.3134 178.2696 -179.0219 1.896 0.743 -178.339 0.8673 -179.3306 -178.7395 1.0626 179.5712 -1.2134 -0.8487 178.3667 0.3738 -179.8769 179.4679 -0.7828 101.7653 -17.5732 -139.3104 -79.8872 160.7743 39.0371 179.2809 -0.5317 -0.53 179.6574 0.0935 179.7877 -179.1062 0.588 -0.2425 -179.9486 179.5623 -0.1438 0.4682 -179.8194 -179.2326 0.4798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14970 LenP2D= 47726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.75D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00104 0.00472 0.00543 0.00596 0.00856 0.01079 0.01425 0.01668 0.01707 0.01721 0.01885 0.01938 0.01967 0.01976 0.02074 0.02097 0.02121 0.02140 0.02170 0.02269 0.02288 0.02303 0.02478 0.03214 0.03428 0.03460 0.03793 0.04133 0.04365 0.04467 0.04551 0.04628 0.04918 0.05091 0.05114 0.05270 0.05563 0.05851 0.06637 0.07024 0.07365 0.07481 0.07497 0.07586 0.07610 0.07745 0.07933 0.08055 0.08127 0.08784 0.08941 0.09137 0.09171 0.09495 0.11390 0.13129 0.14669 0.15172 0.15857 0.15979 0.15999 0.16000 0.16003 0.16026 0.16062 0.16566 0.16779 0.17959 0.18595 0.20894 0.21921 0.22410 0.22502 0.22907 0.24286 0.24417 0.24627 0.24948 0.25004 0.25204 0.25249 0.25805 0.26594 0.26956 0.26989 0.28005 0.30427 0.30846 0.31145 0.31399 0.31610 0.32059 0.32292 0.32646 0.32741 0.32776 0.32803 0.32951 0.33273 0.33330 0.33365 0.33371 0.33387 0.33415 0.33545 0.33578 0.33642 0.33786 0.33925 0.34593 0.34622 0.34823 0.34858 0.34927 0.36343 0.38493 0.39029 0.39499 0.40281 0.40735 0.42208 0.45240 0.48424 0.48452 0.48959 0.50350 0.56878 0.88623 RFO step: Lambda=-2.99026970D-08. 1 2 0.00079345 0.00000030 0.00000028 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.82331 2.65042 2.36519 2.83239 2.83249 2.83378 2.62801 2.54532 2.93801 2.93836 2.93548 2.08842 2.96739 2.93213 2.09347 2.09326 2.08854 2.97366 2.09078 2.09241 2.97008 2.09159 2.09181 2.08857 2.08812 2.08731 2.08392 2.87317 2.08413 2.72749 2.64684 2.74874 2.71375 2.69725 2.06719 2.85500 2.70612 2.63924 2.06866 2.07233 2.63696 2.06785 2.08837 2.08184 2.07859 2.70390 2.07020 2.07001 2.03345 1.87606 1.94684 1.89548 2.04448 1.91322 1.88841 1.91501 1.90050 1.92243 1.92387 1.93241 1.95031 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0.00000 0.00004 0.00000 0.00003 -0.00001 2.82348 2.65029 2.36530 2.83241 2.83255 2.83382 2.62804 2.54529 2.93798 2.93840 2.93546 2.08841 2.96749 2.93205 2.09345 2.09325 2.08855 2.97362 2.09078 2.09243 2.97003 2.09160 2.09183 2.08857 2.08812 2.08731 2.08392 2.87322 2.08411 2.72753 2.64684 2.74873 2.71378 2.69729 2.06720 2.85506 2.70612 2.63924 2.06866 2.07233 2.63697 2.06786 2.08837 2.08183 2.07861 2.70392 2.07021 2.07001 2.03347 1.87604 1.94681 1.89548 2.04447 1.91308 1.88856 1.91501 1.90049 1.92243 1.92388 1.93238 1.95046 1.84419 1.97014 1.90582 1.85430 1.87983 1.90417 1.94013 1.94751 1.92776 1.86508 1.88346 1.91952 1.91631 1.93610 1.93853 1.87024 1.88006 1.92036 1.91665 1.93715 1.93914 1.87086 1.93706 1.89221 1.87410 1.94276 1.93852 1.87651 1.94372 1.87077 1.89052 1.93929 1.95974 1.85528 1.87189 1.86943 1.87351 1.95665 1.92701 1.96024 2.14189 2.07894 2.06219 2.05169 2.17048 2.06099 2.09730 2.09675 2.08890 2.15781 1.92188 2.20348 2.14828 2.04594 2.08897 2.11106 2.09499 2.07701 2.16227 2.02640 2.09452 2.10559 2.04519 2.13240 1.89695 1.93591 1.91803 1.88257 1.90003 1.92938 2.10543 2.09053 2.08721 2.09426 2.09925 2.08965 1.74048 -2.43912 -0.33044 0.18219 -2.96670 -1.21547 2.85532 0.84591 0.86054 -1.35186 2.92192 0.96248 -1.17637 3.08421 -1.14617 2.99817 0.97556 -1.09997 3.05867 1.06336 0.96443 -1.16012 3.12776 0.00773 -3.13110 -0.01405 3.13070 0.88037 2.99711 -1.23368 -1.18994 0.92680 2.97920 2.99353 -1.17292 0.87948 -1.11512 3.05391 1.00007 0.94778 -1.16638 3.06298 3.05939 0.94524 -1.10859 0.95818 -1.15565 3.07224 -1.12011 3.04925 0.99395 3.05235 0.93852 -1.11677 0.25397 -1.83548 2.37574 2.45543 0.36598 -1.70599 -1.76946 2.42428 0.35231 -1.00103 -3.04833 1.03497 3.09041 1.04311 -1.15677 1.00216 -1.04514 3.03816 0.16209 2.27136 -1.92146 2.26589 -1.90802 0.18234 -1.93922 0.17006 2.26042 0.14377 2.22804 -1.97984 2.24707 -1.95185 0.12346 -1.95617 0.12809 2.20341 2.34871 -0.81294 -1.88570 1.23583 0.29597 -2.86568 3.10477 -0.04437 -0.01695 3.11710 -3.11080 0.05414 0.01166 -3.10659 0.00766 -3.13677 -3.12688 0.01189 -3.13986 -0.01589 -0.00585 3.11812 0.00446 -3.14041 3.12281 -0.02206 1.41785 -0.64901 -2.78774 -1.73127 2.48505 0.34632 3.13118 -0.00600 -0.00775 3.13826 -0.00448 3.13222 -3.12863 0.00807 -0.00268 -3.13785 3.13428 -0.00090 0.00892 -3.13905 -3.12779 0.00742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.005485 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.944507e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 21 22 22 23 12 16 16 6 10 11 17 19 7 8 9 24 7 12 25 26 27 10 28 29 11 30 31 32 33 34 35 13 36 14 15 17 18 19 37 21 20 22 38 39 23 40 41 42 43 23 44 45 1.494 1.4025 1.2516 1.4988 1.4989 1.4996 1.3907 1.3469 1.5547 1.5549 1.5534 1.1051 1.5703 1.5516 1.1078 1.1077 1.1052 1.5736 1.1064 1.1073 1.5717 1.1068 1.1069 1.1052 1.105 1.1046 1.1028 1.5204 1.1029 1.4433 1.4006 1.4546 1.4361 1.4273 1.0939 1.5108 1.432 1.3966 1.0947 1.0966 1.3954 1.0943 1.1051 1.1017 1.0999 1.4308 1.0955 1.0954 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 10 17 7 7 7 8 8 9 3 3 3 7 7 12 5 5 5 6 6 26 5 5 5 10 10 28 5 5 5 11 11 30 3 3 3 8 8 32 3 3 3 9 9 34 1 1 1 6 6 13 12 12 14 13 13 17 13 13 19 1 1 2 4 4 14 14 14 22 4 4 15 17 17 23 16 16 16 41 41 42 18 18 23 20 20 22 1 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 16 10 11 11 19 8 9 24 9 24 24 7 12 25 12 25 25 6 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 6 13 36 13 36 36 14 15 15 17 18 18 19 37 37 2 21 21 14 20 20 22 38 38 15 39 39 23 40 40 41 42 43 42 43 43 23 44 44 22 45 45 116.5083 107.4904 111.5458 108.6031 117.1399 109.6192 108.198 109.7223 108.8907 110.1472 110.2298 110.7187 111.7447 105.6667 112.8899 109.1967 106.2377 107.7052 109.0938 111.1681 111.5874 110.4527 106.8598 107.9149 109.9756 109.8017 110.9307 111.0686 107.1563 107.7193 110.0254 109.8213 110.9928 111.1007 107.1923 110.9842 108.4143 107.3805 111.3105 111.0697 107.517 111.3663 107.1897 108.3225 111.1085 112.2846 106.2992 107.245 107.119 107.3474 112.1097 110.4062 112.3106 122.7186 119.116 118.1556 117.5527 124.3598 118.0861 120.1666 120.1314 119.6885 123.63 110.1112 126.2573 123.0871 117.2249 119.6878 120.9555 120.034 119.0029 123.8883 116.1014 120.01 120.6418 117.1826 122.1751 108.6867 110.9184 109.8997 107.8587 108.8669 110.5437 120.6317 119.7764 119.5913 119.9929 120.2753 119.7308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 12 12 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 19 19 17 17 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 3 3 3 12 12 12 25 25 25 3 3 3 7 7 7 25 25 25 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 6 6 36 36 12 12 15 15 12 12 14 14 13 13 18 18 13 13 17 17 13 13 37 37 1 1 1 2 2 2 4 4 14 14 14 14 38 38 17 17 40 40 18 18 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 12 12 12 16 16 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 17 17 19 19 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 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 6 13 36 2 21 7 12 25 7 12 25 8 32 33 8 32 33 9 34 35 9 34 35 14 20 15 39 6 26 27 6 26 27 6 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 5 26 27 5 26 27 5 26 27 1 13 36 1 13 36 1 13 36 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 14 15 14 15 14 15 17 18 17 18 19 37 19 37 4 20 4 20 22 38 22 38 4 39 4 39 41 42 43 41 42 43 23 40 23 40 23 44 23 44 22 45 22 45 20 45 20 99.6973 -139.7736 -18.952 10.4517 -169.9746 -69.6452 163.5869 48.4666 49.3031 -77.4648 167.4148 55.1516 -67.3917 176.7199 -65.6682 171.7884 55.9 -63.0138 175.2626 60.9378 55.2699 -66.4537 179.2215 0.4459 -179.39 -0.818 179.3944 50.4336 171.7126 -70.6956 -68.1864 53.0926 170.6843 171.5137 -67.2073 50.3844 -63.8804 174.9894 57.314 54.3099 -66.8202 175.5044 175.2965 54.1663 -63.509 54.9127 -66.2016 176.0375 -64.1692 174.7165 56.9556 174.8949 53.7806 -63.9803 14.5565 -105.1526 136.1321 140.688 20.9788 -97.7365 -101.3818 138.909 20.1937 -57.3421 -174.6507 59.3107 177.078 59.7694 -66.2692 57.4274 -59.8812 174.0802 9.2766 130.1254 -110.1049 129.8099 -109.3412 10.4284 -111.126 9.7229 129.4926 8.2227 127.6421 -113.455 128.7302 -111.8504 7.0525 -112.0989 7.3205 126.2234 134.6213 -46.539 -107.9947 70.845 17.0004 -164.1599 177.8798 -2.5477 -0.9704 178.6021 -178.235 3.104 0.6577 -178.0032 0.4417 -179.7264 -179.1583 0.6737 -179.899 -0.91 -0.3287 178.6603 0.2725 -179.9478 178.9394 -1.2809 81.1739 -37.2414 -159.7824 -99.2663 142.3184 19.7774 179.4011 -0.3468 -0.4406 179.8115 -0.2588 179.461 -179.2581 0.4617 -0.152 -179.7867 179.5831 -0.0516 0.5091 -179.8542 -179.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,18,20,15,8,9,19,10,11,7,16,5,14,13,17,6,12,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.3,15.3,16.3,17.3,20.2,22.1/rA:45OO1NN2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s12;s13;s13;s1s2;s4s14;s14;s4s15;s17;s16;s18;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266989 0.000000 2.880180 3.321373 0.000000 4.927911 6.542920 6.576799 0.000000 4.806940 5.260568 2.595807 6.651564 0.000000 2.413027 3.623199 1.507728 5.129275 2.519369 0.000000 3.808668 4.780085 2.522817 5.142488 1.545464 1.551605 0.000000 5.152415 5.743231 2.522991 7.537109 1.546022 2.910627 2.514767 0.000000 4.707229 4.466290 2.522028 7.200717 1.545723 2.944599 2.510418 2.515259 0.000000 4.184392 4.771484 1.504417 7.475838 2.513874 2.433602 2.927149 1.547527 2.921240 0.000000 3.641608 3.183440 1.502045 7.147673 2.511526 2.472662 2.922471 2.918431 1.545943 2.438339 0.000000 1.466073 2.717331 2.502372 4.347619 3.683969 1.549397 2.565695 4.374123 3.674849 3.814172 3.015648 0.000000 2.356649 3.916346 3.859075 2.836472 4.475541 2.546398 3.045138 5.298820 4.751344 4.974912 4.406807 1.511390 0.000000 3.596028 4.632131 4.838430 2.467312 4.875296 3.563254 3.536806 5.999535 5.056504 5.952278 5.032343 2.558285 1.436735 0.000000 2.757324 4.773873 4.542877 2.429148 5.323145 3.201770 3.820646 5.887515 5.831676 5.464214 5.406550 2.505743 1.375877 2.426993 0.000000 1.381484 1.209115 3.202406 6.092306 5.401983 3.318081 4.705191 5.701991 4.924586 4.581227 3.603793 2.434119 3.527091 4.540202 4.074276 0.000000 4.705863 5.933732 6.121114 1.392306 5.987450 4.740549 4.584781 7.086467 6.347143 7.127538 6.416970 3.844330 2.448674 1.425297 2.771638 5.731924 0.000000 4.188514 4.532712 4.963740 3.747360 4.707899 3.958524 3.707923 6.042861 4.553460 6.130410 4.720297 3.002277 2.530495 1.429857 3.761607 4.811743 2.452475 0.000000 4.130889 6.044374 5.909932 1.328901 6.357073 4.497611 4.812640 7.009217 6.968655 6.753337 6.713186 3.819520 2.424124 2.781074 1.431705 5.388049 2.335259 4.207754 0.000000 5.985296 6.920512 7.239915 2.420717 6.780949 5.913678 5.524540 8.032071 7.059700 8.239184 7.325300 5.033903 3.770396 2.476348 4.206212 6.890143 1.434724 2.822005 3.631506 0.000000 2.332072 2.440098 4.171401 6.912901 6.598883 4.405556 5.907091 6.643661 6.206796 5.324345 4.787404 3.706141 4.610227 5.742136 4.790490 1.487555 6.785487 6.182436 6.035026 8.011506 0.000000 5.533666 5.723614 6.247397 4.199827 5.654688 5.259438 4.784129 7.093300 5.480773 7.350484 5.862654 4.373804 3.771156 2.434579 4.860268 6.096795 2.808373 1.371902 4.994602 2.428997 7.455481 0.000000 6.315087 6.827326 7.284841 3.675169 6.632629 6.116707 5.599063 8.027496 6.688679 8.326624 7.087420 5.233676 4.263561 2.828372 5.041830 7.035104 2.427335 2.431910 4.761138 1.370420 8.291165 1.427017 0.000000 5.791823 6.237155 3.705789 6.982489 1.109983 3.492422 2.189950 2.192139 2.192798 3.488435 3.486755 4.561011 5.131009 5.293413 5.976891 6.432993 6.265028 5.020838 6.844560 6.879047 7.670289 5.749792 6.648758 0.000000 2.564349 4.267569 2.120881 5.051933 3.234201 1.121130 2.201665 3.228350 3.932081 2.608973 3.419442 2.168651 2.783525 4.007713 2.923115 3.661541 4.970338 4.709466 4.192858 6.260822 4.443001 6.003293 6.681035 4.136976 0.000000 4.004932 4.809541 3.271086 4.618266 2.183744 2.215672 1.103953 3.480972 2.761430 3.930226 3.329574 2.572488 2.735083 2.781888 3.738929 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4.144011 6.679814 6.261492 3.820925 5.412724 6.306082 6.454510 5.120274 3.394757 2.016698 4.935397 0.000000 4.879800 7.026051 6.567342 2.077624 7.099292 5.221689 5.642384 7.337297 8.021235 7.141061 7.631122 4.710131 3.442178 3.895830 2.192162 6.204738 3.317971 5.326729 1.096630 4.486080 6.742181 6.086789 5.739737 7.578857 4.663803 5.814148 5.094655 8.422352 6.866078 8.205263 9.029686 6.704970 8.176018 8.550249 7.496580 5.589553 2.517690 6.009229 0.000000 6.930946 8.083401 8.269949 2.581581 7.926188 6.857612 6.496658 8.947969 8.529279 9.188048 8.594474 6.033494 4.640333 3.469747 4.799117 7.934670 2.163279 3.933791 3.923735 1.094262 9.037148 3.455927 2.184222 8.024751 7.017577 5.883414 6.131335 9.928725 8.750017 8.108424 9.587043 9.285893 10.192694 9.664722 8.110090 6.187359 5.861495 5.028261 4.571794 0.000000 2.813611 3.039947 3.833747 7.696603 6.421002 4.406609 5.946960 6.097414 6.160598 4.606870 4.662178 4.116790 5.225996 6.473039 5.385523 2.138618 7.587510 6.926504 6.705716 8.858661 1.105120 8.274119 9.159908 7.522539 4.386469 6.391241 6.566241 6.803775 6.528125 6.772389 6.731031 4.375764 4.691040 4.608506 4.571755 4.427506 4.723574 6.385552 7.110824 9.700139 0.000000 2.516050 3.273233 4.750514 6.737313 7.156137 4.788957 6.313453 7.048474 7.044022 5.721232 5.626993 4.002506 4.675453 5.838388 4.649258 2.164415 6.748898 6.455636 5.780228 7.999669 1.101663 7.724961 8.426548 8.211646 4.692724 6.604334 6.792144 7.916350 7.330863 7.485955 7.804222 5.417462 6.065848 5.843776 5.302829 4.393180 4.068541 6.130309 6.123523 8.744725 1.783725 0.000000 3.311427 2.648877 4.908399 7.973154 7.400288 5.348180 6.804632 7.382557 6.905708 5.983786 5.365291 4.593153 5.598215 6.597167 5.951167 2.150273 7.711971 6.850601 7.171647 8.835711 1.099944 8.073198 8.997272 8.478223 5.560596 6.981667 7.514540 8.105473 7.906468 7.284388 7.538438 5.943036 6.061109 5.320959 4.914182 4.582486 5.521521 6.275115 7.674381 9.695468 1.793691 1.809423 0.000000 6.284799 6.128890 6.853678 5.324725 6.405552 5.962639 5.440553 7.827070 6.230607 8.034839 6.397872 5.123706 4.703128 3.455649 5.889067 6.673042 3.935970 2.161096 6.104592 3.434528 8.104288 1.095502 2.189869 6.521528 6.763406 4.371971 5.789264 8.587182 8.166071 5.399528 7.165952 8.613700 8.741906 7.321818 5.638442 4.481311 6.844585 2.471454 7.170916 4.360159 8.779657 8.336193 8.470737 0.000000 7.490328 7.939576 8.453104 4.573804 7.876337 7.253543 6.679497 9.193778 8.109283 9.513736 8.328676 6.396321 5.401370 3.959642 6.142754 8.184596 3.451534 3.442104 5.758611 2.165256 9.492497 2.191299 1.095401 7.874311 7.770488 5.748729 6.626428 10.047790 9.254716 7.399731 9.096974 9.891188 10.386535 9.349747 7.685907 6.113376 7.228237 4.334734 6.647998 2.530450 10.209700 9.457090 9.975744 2.515062 0.000000 0.3693866 0.1897394 0.1654306 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= 265 266 267 267 268 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14899 LenP2D= 47305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.22D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 267 267 267 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.466850500724 -995.596637911252 -0.129787410528 -995.711144596834 -0.114506685582 -994.861146253888 0.849998342946 -995.756134875162 -0.894988621274 -995.840254237552 -0.084119362390 -995.843807900833 -0.003553663281 -995.844316552232 -0.000508651398 -995.844366841330 -0.000050289098 -995.844384641071 -0.000017799741 -995.844448501213 -0.000063860142 -995.844448531924 -0.000000030711 -995.844448981252 -0.000000449328 -995.844449310150 -0.000000328897 -995.844449357363 -0.000000047214 -995.844449359407 -0.000000002043 -995.844449359602 -0.000000000196 -995.844449359679 -0.000000000077 -995.844449359688 -0.000000000009 -995.844449360 19 9.916409451942e+02 -6.298856132207e+03 2.321445998077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.85878138e-01 -2.94109056e-01 7.89053310e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 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 -0.001666111 0.002752424 0.014008151 0.008657153 -0.010831791 -0.065607440 0.001357351 -0.000467991 0.001756759 -0.013441642 -0.011150450 -0.003160256 0.000753711 -0.005181049 -0.000369079 0.001999398 0.006576143 -0.000255247 -0.001776363 -0.010293623 0.002472353 0.004604717 -0.008688250 0.001578677 0.002206627 -0.008620253 -0.004209846 0.000691586 0.012926443 0.000862867 -0.004180902 0.011892360 -0.004533463 -0.000147551 -0.000614346 0.001231162 0.005805590 -0.008378089 -0.018844768 0.005726953 0.002993349 -0.002732554 -0.006319870 0.003389253 0.017325624 -0.008231325 0.012221750 0.048819041 -0.012763597 -0.003472833 0.010488778 0.013277661 0.011115360 0.004655399 0.009567309 0.008692198 0.004359659 -0.002334148 0.007585357 0.018851134 0.001853398 0.019757958 0.003653780 -0.009205779 -0.010575798 -0.009432004 0.000993502 -0.008086251 -0.017311401 -0.000451368 0.003109196 0.000309655 -0.000582840 -0.000432267 -0.009039939 0.000075056 -0.000346450 -0.002219861 0.000784000 -0.001384635 0.001650832 0.001557309 -0.001539060 -0.002221256 -0.001429419 -0.001961203 0.002382456 -0.003170047 -0.002364588 -0.000358017 0.002666994 -0.001875834 0.000012498 -0.001711814 0.000504826 -0.001706242 -0.002888997 0.000215513 -0.000408247 -0.001447523 0.000226096 0.003336953 0.007179336 -0.001174502 0.003223223 0.001458983 0.001151193 0.012340356 0.001381625 0.001595241 0.000571938 -0.000157215 -0.001920521 -0.003044573 -0.000556295 -0.000677740 -0.000503382 -0.000869005 0.000443082 0.001960054 0.001741113 -0.000815553 -0.001307475 -0.000327005 -0.003367907 -0.000807327 0.000687030 0.000157927 -0.002818736 0.001592782 -0.000549329 -0.003946098 -0.002960367 -0.002535353 -0.001014140 0.065607440 0.009416519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.856444949138 -995.856456571449 -0.000011622310 -995.856456536108 0.000000035341 -995.856456601735 -0.000000065627 -995.856456629873 -0.000000028137 -995.856456631450 -0.000000001577 -995.856456631555 -0.000000000105 -995.856456631567 -0.000000000013 -995.856456631521 0.000000000046 -995.856456632 9 9.908886200375e+02 -6.246664777350e+03 2.295821681871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800124 -18.755890 -13.999621 -13.990593 -10.027598 -9.966694 -9.945657 -9.939048 -9.937037 -9.935707 -9.932100 -9.918770 -9.917732 -9.917345 -9.916288 -9.915965 -9.911309 -9.910333 -9.906243 -9.903389 -9.896529 -9.893796 -9.891380 -1.001730 -0.927236 -0.867893 -0.853349 -0.779584 -0.758570 -0.720418 -0.706132 -0.687445 -0.680892 -0.677124 -0.675258 -0.632999 -0.582738 -0.577521 -0.562691 -0.560596 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13242 0.85925 0.94878 0.91935 1.24852 0.99016 1.17344 0.45051 0.19558 0.35584 1.13252 0.85917 0.97337 0.86524 1.03911 1.27771 1.06333 0.39007 0.42169 0.24305 1.15952 0.83062 0.84035 0.78674 0.88815 1.19279 0.89452 0.04941 0.38589 0.00701 1.15980 0.83024 0.89153 0.76177 1.04240 0.89948 0.96851 0.24322 0.18040 0.03867 1.17435 0.81412 0.72165 0.56899 0.84534 0.90719 0.85117 0.02512 0.18414 0.00791 1.17440 0.81396 0.73118 0.56958 0.81105 0.86053 0.90785 -0.01815 0.09451 0.12307 1.17429 0.81412 0.71887 0.66365 0.88191 0.85443 0.92213 0.11721 0.12877 0.23623 1.17431 0.81421 0.72196 0.63287 0.89858 0.85376 0.89849 0.17788 0.09961 0.17867 1.17431 0.81420 0.72119 0.63422 0.91629 0.85984 0.87492 0.22412 0.11271 0.12562 1.17436 0.81414 0.73262 0.61886 0.84524 0.87356 0.89899 0.16681 0.14681 0.20669 1.17433 0.81415 0.72988 0.63149 0.95225 0.86969 0.80568 0.27512 0.13230 0.10230 1.17440 0.81376 0.73169 0.72960 0.90741 0.68434 0.97104 0.07237 0.01117 0.19617 1.17438 0.81380 0.75584 0.40923 0.85550 0.81848 0.91077 -0.11618 0.03488 -0.13211 1.17433 0.81371 0.74855 0.51020 0.86958 0.83114 0.90974 -0.06287 0.09880 -0.09751 1.17434 0.81396 0.75018 0.56546 0.88163 0.83615 0.91019 0.15445 0.20953 0.03162 1.17471 0.81402 0.81637 0.21402 0.71202 0.87792 0.82476 0.14726 0.02512 0.06039 1.17438 0.81380 0.76239 0.41588 0.88160 0.83695 0.85773 0.09503 0.12136 0.10771 1.17436 0.81397 0.75091 0.56177 0.88814 0.82705 0.90382 0.18748 0.18411 0.09901 1.17442 0.81411 0.76775 0.50824 0.84663 0.79666 0.94006 0.17409 0.19447 0.17596 1.17441 0.81398 0.75610 0.55213 0.87697 0.80882 0.92066 0.18686 0.18197 0.03997 1.17417 0.81433 0.72754 0.71455 0.93755 0.86665 0.94286 0.21919 0.15343 0.21497 1.17441 0.81409 0.75390 0.54476 0.86079 0.81500 0.92822 0.05213 0.16187 0.16393 1.17442 0.81413 0.75543 0.54441 0.87082 0.82240 0.91029 0.12169 0.20163 0.01141 0.51837 0.26952 0.51901 0.22466 0.51574 0.25656 0.51457 0.26008 0.51486 0.27555 0.51520 0.27338 0.51506 0.27465 0.51549 0.27321 0.51774 0.25259 0.51799 0.24646 0.51727 0.26141 0.51678 0.21711 0.51269 0.22218 0.51255 0.23523 0.51717 0.25330 0.51669 0.24577 0.51163 0.22589 0.50148 0.24242 0.50501 0.24930 0.50552 0.25205 0.51569 0.25379 0.51527 0.25138 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O 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 -0.273841 -0.265259 -0.034995 -0.016019 -0.099965 -0.067980 -0.511609 -0.450346 -0.457406 -0.478079 -0.487195 -0.291943 0.475406 0.204317 -0.327524 0.333407 -0.066831 -0.390610 -0.392388 -0.311866 -0.765238 -0.269112 -0.226650 0.212111 0.256335 0.227696 0.225348 0.209591 0.211415 0.210287 0.211294 0.229677 0.235553 0.221323 0.266109 0.265134 0.252215 0.229523 0.237536 0.262482 0.256104 0.245692 0.242428 0.230516 0.233355 0.00000 1.04183010e+00 -3.47159144e-01 1.06155413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6481 -0.8824 0.2698 2.8042 -134.2239 -130.3213 -136.0502 0.5946 8.8860 11.7993 -0.6921 3.2105 -2.5184 0.5946 8.8860 11.7993 7.8972 59.9685 22.3307 -20.5874 -17.2025 -30.3142 -11.8585 -8.4970 4.4959 -16.0932 -5482.1730 -2565.3048 -1455.8584 -377.1662 310.1035 -432.9294 30.9965 256.5392 112.3853 -1315.8606 -1223.4355 -753.3786 78.3587 123.9176 -181.6727 0 -995.8564566 3.17E-9 1.422E-5 -0.5145801,2.3869456,-1.8723655,0.4420659,6.606489,8.7725186 C01 [X(C19H22N2O2)] 1.0418301 -0.3471591 0.1061554 @ -0.000008383 0.000036375 -0.000015117 0.000008567 -0.000008642 -0.000062253 -0.000003507 0.000018342 0.000002605 0.000001452 0.000024716 0.000018915 -0.000018489 -0.000007686 -0.000020002 -0.000016626 0.000023735 0.000000881 0.000006250 -0.000015756 -0.000005318 0.000008425 0.000018646 0.000001883 -0.000001276 0.000004591 0.000013114 0.000009380 -0.000025384 0.000012663 0.000002029 -0.000038932 -0.000029037 0.000030816 -0.000026844 -0.000019192 0.000006520 0.000002028 0.000013905 -0.000013952 -0.000006100 0.000014416 0.000010050 0.000020809 -0.000016894 -0.000029621 -0.000013945 0.000069419 0.000002336 0.000013278 -0.000021527 -0.000002555 0.000002990 -0.000006715 0.000000460 -0.000038767 0.000010713 -0.000002045 0.000000808 0.000007027 0.000004721 0.000018539 0.000000645 0.000001543 0.000004628 0.000004479 -0.000005931 -0.000001517 0.000009547 -0.000002427 -0.000002105 0.000002971 0.000010704 -0.000001803 -0.000005106 -0.000003743 0.000005750 0.000008440 0.000005718 -0.000003395 0.000006500 0.000002060 -0.000002383 0.000001554 -0.000007246 -0.000005367 0.000000691 -0.000003194 -0.000003174 -0.000001634 0.000001754 -0.000013513 0.000002598 0.000003947 0.000001196 -0.000003084 -0.000001016 -0.000003143 -0.000005967 -0.000001497 0.000001512 0.000003650 0.000000694 -0.000003446 0.000006331 -0.000002712 0.000002624 0.000000641 -0.000001315 0.000006898 0.000004579 -0.000004387 -0.000001014 0.000002121 0.000000210 0.000021333 -0.000001373 -0.000000582 0.000008900 0.000009897 0.000007077 -0.000001640 -0.000007679 0.000008608 -0.000004861 -0.000004602 0.000006786 -0.000008046 -0.000011547 -0.000006783 -0.000003752 0.000004072 -0.000002819 0.000003515 0.000002789 288.2154999999998 AuxInfo=1/0/N:21,22,23,18,20,15,8,9,19,10,11,7,16,5,14,13,17,6,12,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.3,15.3,16.3,17.3,20.2,22.1/rA:45OO1NN2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s12;s13;s13;s1s2;s4s14;s14;s4s15;s17;s16;s18;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266125 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:21,22,23,18,20,15,8,9,19,10,11,7,16,5,14,13,17,6,12,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.3,15.3,16.3,17.3,20.2,22.1/rA:45OO1NN2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s12;s13;s13;s1s2;s4s14;s14;s4s15;s17;s16;s18;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27589.inp" -scrdir="/scratch/" chk=000266125-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 000266125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000625 0.000102 0.085488 0.025768 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.281490e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.0980574658 274 640 274 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,18,20,15,8,9,19,10,11,7,16,5,14,13,17,6,12,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.3,15.3,16.3,17.3,20.2,22.1/rA:45OO1NN2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s12;s13;s13;s1s2;s4s14;s14;s4s15;s17;s16;s18;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340524 0.000000 2.886483 3.336862 0.000000 5.036133 6.742863 6.606853 0.000000 4.898348 5.380736 2.600333 6.744366 0.000000 2.452370 3.644240 1.498837 5.154629 2.523465 0.000000 3.878045 4.782960 2.525387 5.204578 1.554729 1.570276 0.000000 5.101458 5.816968 2.532230 7.412886 1.554911 2.848952 2.541326 0.000000 4.940214 4.711170 2.536986 7.515944 1.553391 3.018637 2.517674 2.528793 0.000000 4.104045 4.761986 1.498890 7.417780 2.529673 2.417352 3.002416 1.573596 2.880191 0.000000 3.772842 3.314763 1.499570 7.316367 2.523767 2.479127 2.866611 2.985541 1.571699 2.435048 0.000000 1.494033 2.786542 2.525305 4.402431 3.810186 1.551613 2.601663 4.376957 3.964726 3.800645 3.168166 0.000000 2.425099 4.031303 3.873657 2.883685 4.579220 2.548532 3.082740 5.237941 5.042937 4.936026 4.547966 1.520418 0.000000 3.668587 4.759624 4.906582 2.501674 5.092248 3.597251 3.605203 6.059158 5.480280 6.003602 5.246650 2.601372 1.443327 0.000000 2.848004 4.937116 4.519091 2.448538 5.321293 3.189184 3.845479 5.672801 6.026973 5.323491 5.503523 2.519105 1.400646 2.439845 0.000000 1.402544 1.251605 3.177732 6.254177 5.469657 3.324790 4.720332 5.671721 5.117026 4.487719 3.700043 2.463691 3.614400 4.636376 4.207247 0.000000 4.798770 6.107559 6.186853 1.390682 6.178582 4.779741 4.663076 7.092275 6.758129 7.152104 6.632997 3.902312 2.478147 1.454571 2.777701 5.866829 0.000000 4.268056 4.644036 5.108131 3.777056 5.071654 4.038628 3.812148 6.288740 5.131775 6.311326 5.025960 3.077541 2.546579 1.436056 3.788548 4.899334 2.478888 0.000000 4.216298 6.222625 5.882379 1.346925 6.352162 4.482568 4.837071 6.769780 7.177618 6.602902 6.813737 3.838015 2.451184 2.799261 1.427325 5.530378 2.336050 4.230961 0.000000 6.070746 7.085542 7.329157 2.409730 7.036621 5.962917 5.614602 8.117059 7.537293 8.315787 7.573931 5.095164 3.792886 2.495942 4.209566 7.015986 1.432015 2.840035 3.631444 0.000000 2.388899 2.466916 4.129438 7.157591 6.629576 4.448032 5.961379 6.547349 6.325226 5.164924 4.829880 3.773304 4.761297 5.894056 5.006927 1.510802 6.985508 6.308146 6.269188 8.197244 0.000000 5.634582 5.858682 6.428584 4.229659 6.082053 5.367661 4.919428 7.412460 6.122469 7.587543 6.209402 4.473612 3.810952 2.464974 4.901974 6.208792 2.840549 1.396624 5.028517 2.447589 7.603533 0.000000 6.418280 6.986179 7.434523 3.696618 6.998182 6.207634 5.724377 8.259343 7.268925 8.506689 7.399289 5.325286 4.305977 2.864337 5.076572 7.163637 2.456574 2.456473 4.791275 1.395417 8.467492 1.430843 0.000000 5.890492 6.372581 3.705437 7.086670 1.105143 3.490472 2.190473 2.196095 2.195814 3.502759 3.498033 4.693062 5.245896 5.542984 5.972135 6.512259 6.488837 5.439343 6.837968 7.189567 7.710605 6.257745 7.090702 0.000000 2.615904 4.324026 2.090584 5.010701 3.113707 1.107816 2.199321 2.986387 3.903384 2.492985 3.391700 2.143839 2.744900 3.985126 2.859474 3.705134 4.940425 4.733344 4.117574 6.237635 4.544518 6.049571 6.704019 4.001249 0.000000 4.102929 4.703711 3.173578 4.979669 2.184237 2.229954 1.107703 3.496376 2.681176 3.930143 3.118467 2.649160 2.958807 3.053325 4.005167 4.849450 4.172890 2.925440 4.877844 4.932036 6.235443 3.929971 4.836550 2.564845 3.043874 0.000000 4.392640 5.664331 3.363733 4.756730 2.208989 2.213621 1.105205 2.887814 3.491423 3.561402 3.926231 3.172961 3.193089 3.664836 3.633008 5.439996 4.419091 4.141728 4.392994 5.379634 6.592166 5.139152 5.688022 2.488169 2.349281 1.777250 0.000000 6.082524 6.565010 3.340114 8.483209 2.194824 3.897630 3.505198 1.106391 2.823364 2.223561 3.489042 5.395189 6.313394 7.080008 6.779071 6.515233 8.125723 7.199187 7.865990 9.091913 7.337051 8.264532 9.155950 2.499379 4.071450 4.346978 3.855564 0.000000 5.388472 6.481266 3.218782 7.107676 2.193229 3.139409 2.755839 1.107255 3.495346 2.225968 3.943094 4.671607 5.266847 6.111910 5.462615 6.170729 6.962881 6.541775 6.419051 8.018110 6.980311 7.638774 8.317596 2.556685 2.931598 3.802114 2.660472 1.781248 0.000000 5.289254 4.855570 3.338681 7.420098 2.194448 3.531633 2.805313 3.496530 1.106823 3.922471 2.222997 4.153808 5.082150 5.229950 6.223566 5.438063 6.495543 4.619327 7.274953 7.092741 6.776922 5.436435 6.644004 2.497901 4.525842 2.511272 3.765489 3.799143 4.351959 0.000000 5.862525 5.479459 3.230300 8.588853 2.191908 3.969358 3.487601 2.737404 1.106939 3.189526 2.224459 5.005135 6.126773 6.584544 7.060544 5.921758 7.848536 6.203209 8.222175 8.603533 7.015756 7.137048 8.296692 2.559783 4.745587 3.727412 4.357224 2.577923 3.777069 1.781754 0.000000 4.051391 5.131116 2.124804 7.285509 3.351512 2.696977 3.512265 2.227516 3.932239 1.105223 3.388469 4.002605 4.981936 6.199663 5.076196 4.588692 7.226340 6.734893 6.319146 8.488233 5.027105 8.051349 8.848821 4.263763 2.299892 4.526696 3.819618 2.907258 2.379732 4.935385 4.282995 0.000000 4.756045 5.004675 2.111198 8.459362 3.209240 3.370684 3.948893 2.224274 3.144002 1.104983 2.602935 4.612591 5.878227 6.931586 6.319979 4.848457 8.145229 7.120565 7.638722 9.286550 5.376257 8.387123 9.395218 4.112243 3.534352 4.777278 4.596367 2.373515 3.016202 4.228195 3.123876 1.782602 0.000000 4.387573 3.583732 2.108977 8.343018 3.328421 3.411250 3.908992 3.456411 2.222767 2.691287 1.104555 4.073893 5.526471 6.283300 6.420774 4.029523 7.685003 6.035397 7.775652 8.636737 4.924650 7.202960 8.434031 4.246595 4.185657 4.211567 4.932191 3.697007 4.491376 2.918946 2.371657 3.636016 2.383188 0.000000 3.444243 2.537302 2.122384 6.993014 3.239961 2.713975 3.180497 3.960550 2.236251 3.389807 1.102764 2.822450 4.197637 4.745462 5.316816 3.198803 6.187136 4.354661 6.600970 7.052622 4.494617 5.512873 6.776478 4.141484 3.741914 3.098709 4.268124 4.542532 4.834851 2.389770 3.009573 4.219728 3.618800 1.766306 0.000000 2.105007 2.280614 2.782974 4.961217 3.921649 2.194803 2.905941 4.737032 3.688123 4.211098 2.875260 1.102875 2.191153 2.745938 3.436314 2.486189 4.182898 2.676838 4.632537 5.160003 3.976014 4.024464 5.102436 4.762752 3.071006 2.610156 3.694437 5.650440 5.222897 3.652772 4.730263 4.643466 4.869387 3.763762 2.190058 0.000000 2.589676 4.896235 4.261824 3.417186 5.414057 3.132029 4.092290 5.469236 6.135859 4.916886 5.460632 2.717275 2.167189 3.441241 1.093909 3.960346 3.870255 4.701261 2.186442 5.301658 4.497568 5.900741 6.156083 6.168694 2.513918 4.495840 3.913354 6.560747 5.221924 6.511141 7.096296 4.479067 5.871508 6.263042 5.405316 3.767525 0.000000 3.939618 3.862263 4.472389 4.686930 4.594372 3.664998 3.536764 5.835026 4.368252 5.759973 4.168351 2.753039 2.809207 2.198692 4.191750 4.328038 3.478358 1.094688 4.921908 3.934366 5.807159 2.152082 3.441853 5.062040 4.543521 2.633649 4.144011 6.679814 6.261492 3.820925 5.412723 6.306082 6.454510 5.120274 3.394757 2.016698 4.935397 0.000000 4.879800 7.026051 6.567342 2.077624 7.099292 5.221688 5.642385 7.337298 8.021235 7.141061 7.631122 4.710131 3.442178 3.895830 2.192162 6.204738 3.317971 5.326729 1.096630 4.486080 6.742181 6.086789 5.739737 7.578857 4.663803 5.814148 5.094655 8.422352 6.866078 8.205263 9.029685 6.704970 8.176018 8.550249 7.496580 5.589553 2.517690 6.009228 0.000000 6.930946 8.083400 8.269949 2.581581 7.926187 6.857611 6.496658 8.947969 8.529278 9.188048 8.594474 6.033494 4.640332 3.469746 4.799117 7.934669 2.163279 3.933790 3.923734 1.094261 9.037148 3.455926 2.184221 8.024751 7.017577 5.883413 6.131335 9.928724 8.750017 8.108423 9.587041 9.285893 10.192694 9.664722 8.110090 6.187359 5.861495 5.028260 4.571795 0.000000 2.813612 3.039947 3.833748 7.696604 6.421002 4.406610 5.946961 6.097414 6.160599 4.606870 4.662178 4.116791 5.225996 6.473039 5.385524 2.138618 7.587510 6.926505 6.705717 8.858661 1.105121 8.274119 9.159908 7.522540 4.386469 6.391242 6.566241 6.803776 6.528126 6.772389 6.731031 4.375764 4.691040 4.608506 4.571755 4.427507 4.723575 6.385552 7.110824 9.700139 0.000000 2.516050 3.273232 4.750514 6.737312 7.156136 4.788957 6.313453 7.048474 7.044022 5.721231 5.626993 4.002507 4.675454 5.838388 4.649258 2.164415 6.748898 6.455636 5.780228 7.999668 1.101663 7.724960 8.426548 8.211646 4.692724 6.604334 6.792143 7.916350 7.330863 7.485955 7.804222 5.417462 6.065848 5.843775 5.302830 4.393179 4.068540 6.130309 6.123522 8.744724 1.783726 0.000000 3.311427 2.648877 4.908399 7.973153 7.400287 5.348179 6.804631 7.382557 6.905708 5.983785 5.365291 4.593153 5.598215 6.597167 5.951167 2.150272 7.711970 6.850601 7.171647 8.835711 1.099944 8.073197 8.997272 8.478224 5.560595 6.981667 7.514539 8.105472 7.906468 7.284387 7.538437 5.943035 6.061108 5.320959 4.914182 4.582485 5.521521 6.275115 7.674380 9.695467 1.793691 1.809423 0.000000 6.284799 6.128889 6.853678 5.324726 6.405552 5.962638 5.440552 7.827069 6.230606 8.034839 6.397872 5.123706 4.703128 3.455650 5.889068 6.673042 3.935971 2.161096 6.104593 3.434528 8.104288 1.095503 2.189870 6.521528 6.763406 4.371971 5.789263 8.587182 8.166071 5.399528 7.165951 8.613700 8.741906 7.321818 5.638442 4.481311 6.844585 2.471453 7.170916 4.360159 8.779658 8.336192 8.470736 0.000000 7.490328 7.939576 8.453104 4.573805 7.876337 7.253543 6.679497 9.193778 8.109283 9.513737 8.328676 6.396321 5.401371 3.959642 6.142754 8.184597 3.451534 3.442105 5.758611 2.165257 9.492497 2.191299 1.095401 7.874311 7.770488 5.748729 6.626428 10.047790 9.254716 7.399732 9.096974 9.891189 10.386536 9.349747 7.685908 6.113377 7.228238 4.334734 6.647999 2.530449 10.209701 9.457090 9.975744 2.515063 0.000000 C19H22N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,18,20,15,8,9,19,10,11,7,16,5,14,13,17,6,12,4,3,2,1/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.3,15.3,16.3,17.3,20.2,22.1/rA:45OO1NN2CCCCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s12;s13;s13;s1s2;s4s14;s14;s4s15;s17;s16;s18;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3693866 0.1897394 0.1654306 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= 16653 NPrTT= 84804 LenC2= 14899 LenP2D= 47305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.22D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.487557816401 -995.607751801372 -0.120193984971 -995.671402603173 -0.063650801800 -995.056591445603 0.614811157570 -995.799049108432 -0.742457662830 -995.852846738763 -0.053797630330 -995.856560310566 -0.003713571803 -995.856728923568 -0.000168613002 -995.856751873027 -0.000022949459 -995.856763556269 -0.000011683242 -995.856561284075 0.000202272194 -995.856561610326 -0.000000326252 -995.856561599375 0.000000010951 -995.856561976525 -0.000000377150 -995.856562024517 -0.000000047992 -995.856562025159 -0.000000000642 -995.856562025443 -0.000000000285 -995.856562025384 0.000000000060 -995.856562025439 -0.000000000055 -995.856562025 19 9.908881169136e+02 -6.246664074530e+03 2.295821338125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133147. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.23D+02 1.09D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.30D+02 2.37D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.48D-01 6.80D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.29D-04 1.38D-03. 85 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.76D-08 1.81D-05. 6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 4.32D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.77D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 633 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.782 24.207 185.986 3.717 29.831 214.813 434.707 63.277 305.751 -2.686 98.904 476.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5816.100S Sun Mar 4 10:49:40 2018 -18.80012 -18.75590 -13.99963 -13.99061 -10.02760 -9.96670 -9.94567 -9.93905 -9.93704 -9.93572 -9.93211 -9.91878 -9.91773 -9.91734 -9.91628 -9.91597 -9.91130 -9.91033 -9.90625 -9.90339 -9.89655 -9.89380 -9.89139 -1.00173 -0.92724 -0.86790 -0.85335 -0.77958 -0.75857 -0.72043 -0.70613 -0.68745 -0.68089 -0.67713 -0.67526 -0.63300 -0.58274 -0.57752 -0.56269 -0.56060 -0.54801 -0.53634 -0.50612 -0.48213 -0.47178 -0.45997 -0.45596 -0.44149 -0.43486 -0.43136 -0.42805 -0.41190 -0.40738 -0.39952 -0.39051 -0.38473 -0.37893 -0.37239 -0.36686 -0.36213 -0.35861 -0.35779 -0.35325 -0.34348 -0.33534 -0.33188 -0.32983 -0.32529 -0.31876 -0.31296 -0.30931 -0.30202 -0.29236 -0.28893 -0.27406 -0.26704 -0.26292 -0.24877 -0.23533 -0.22539 -0.21283 -0.20571 -0.16802 -0.09057 -0.05404 -0.03986 -0.02817 0.03003 0.05608 0.06429 0.07520 0.08837 0.09536 0.10239 0.10521 0.10937 0.11270 0.11635 0.11959 0.12357 0.12773 0.13071 0.13358 0.13704 0.14256 0.14512 0.15006 0.15214 0.15857 0.15990 0.16631 0.16967 0.17457 0.17884 0.18530 0.18712 0.19288 0.19997 0.20385 0.20635 0.21360 0.21857 0.22488 0.23321 0.24061 0.24488 0.24966 0.25238 0.25816 0.25976 0.26473 0.26750 0.27594 0.27961 0.28595 0.29194 0.29367 0.29961 0.30219 0.30622 0.31038 0.32265 0.32596 0.33493 0.33811 0.34420 0.34586 0.35179 0.35622 0.36136 0.36489 0.36894 0.37163 0.37623 0.38197 0.38933 0.39318 0.39560 0.39887 0.40463 0.41305 0.41954 0.42641 0.43157 0.43900 0.44545 0.44974 0.46594 0.47035 0.48212 0.49016 0.49569 0.50130 0.50507 0.51980 0.52324 0.53312 0.54010 0.54882 0.55715 0.57038 0.57885 0.59098 0.60554 0.61232 0.61714 0.62405 0.63204 0.65136 0.66558 0.67125 0.67790 0.68974 0.71182 0.74717 0.76367 0.77435 0.78629 0.78763 0.81486 0.83636 0.84738 0.85343 0.87521 0.88497 0.89082 0.91439 0.92147 0.93024 0.95305 0.95343 0.95996 0.97426 0.97912 0.98187 0.99298 1.00729 1.02077 1.04428 1.04908 1.06354 1.08265 1.08803 1.09619 1.10583 1.12476 1.13111 1.14257 1.15308 1.16099 1.18779 1.19775 1.21191 1.21954 1.22965 1.23397 1.25391 1.27401 1.29688 1.31654 1.32916 1.34553 1.37868 1.43286 1.46978 1.47683 1.50102 1.53715 1.67982 1.76823 1.79949 22.31542 22.37776 22.46355 22.48246 22.54881 22.56849 22.60276 22.60934 22.61059 22.62033 22.63152 22.66422 22.67298 22.67744 22.68773 22.69156 22.69942 22.74878 22.78175 31.54575 31.59147 41.53685 41.54728 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O 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 -0.273902 -0.265271 -0.034847 -0.015917 -0.099693 -0.068316 -0.511767 -0.450255 -0.457541 -0.478265 -0.487058 -0.291590 0.475344 0.204425 -0.327406 0.333477 -0.067079 -0.390638 -0.392392 -0.311865 -0.765275 -0.269091 -0.226617 0.212047 0.256320 0.227743 0.225409 0.209569 0.211390 0.210315 0.211292 0.229721 0.235603 0.221281 0.266056 0.265000 0.252164 0.229544 0.237538 0.262478 0.256110 0.245700 0.242424 0.230499 0.233334 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 O N N C C C C C C C C C C C C C C C C C C C -0.273902 -0.265271 -0.034847 -0.015917 0.112354 0.188003 -0.058615 -0.029296 -0.035934 -0.012941 0.000279 -0.026590 0.475344 0.204425 -0.075242 0.333477 -0.067079 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