Gaussian 09 GINC-KIMIK2076 CBGUSER 000218970 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:22,19,9,10,11,12,20,21,17,6,7,8,14,18,16,13,15,4,5,3,1,2/E:(3,4,5,6)(10,11)(18,19)/CRV:7.3,8.3,9.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s16;s17;s18s20;s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2213.inp" -scrdir="/scratch/" chk=000218970.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 000218970 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 22 13 44 14 15 4 5 8 6 9 10 7 11 12 7 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 41 42 43 16 17 18 19 20 45 21 22 46 47 48 21 49 50 51 52 53 1.4323 0.9841 1.4594 1.3813 1.5053 1.5041 1.481 1.5604 1.541 1.5387 1.5546 1.5427 1.5352 1.5339 1.1018 1.1025 1.1 1.1043 1.5487 1.1132 1.1146 1.0976 1.094 1.0948 1.1008 1.0965 1.0928 1.0936 1.0962 1.0947 1.0935 1.0965 1.0967 1.5378 1.1164 1.1101 1.1017 1.418 1.3973 1.4041 1.4933 1.3998 1.0834 1.4092 1.4951 1.0983 1.1004 1.0988 1.3916 1.0898 1.0869 1.0997 1.0998 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 13 14 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 23 5 5 5 6 6 25 3 3 3 13 13 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 5 35 35 36 5 5 5 38 38 39 1 1 1 8 8 14 2 2 2 13 13 42 2 2 16 15 15 18 15 15 20 16 16 21 16 16 16 46 46 47 17 17 21 18 18 20 18 18 18 51 51 52 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 44 15 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 7 23 24 23 24 24 6 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 8 14 41 14 41 41 13 42 43 42 43 43 16 17 17 18 19 19 20 45 45 21 22 22 46 47 48 47 48 48 21 49 49 20 50 50 51 52 53 52 53 53 110.3389 118.1731 109.9805 117.8178 116.4512 104.6231 113.9552 107.7001 109.9377 110.9099 109.6191 102.6897 113.5499 109.0112 110.1234 111.6175 109.7128 106.9957 111.2739 111.0512 111.0359 110.7421 105.8065 106.0331 111.7452 110.3614 111.9691 110.4607 106.3359 107.8716 112.5512 112.3645 109.8146 108.1038 106.0475 111.4578 111.2483 111.5575 107.0408 107.4868 107.8288 111.2756 110.7475 111.5834 106.8924 107.8724 108.2842 111.2766 111.4737 111.3291 107.1754 107.7266 107.6528 111.2982 111.1722 111.609 107.9867 107.6938 106.8735 109.1142 109.6646 103.0795 112.5553 111.5459 110.4468 103.3062 108.6043 109.1374 111.6806 112.1027 111.6065 113.2434 124.361 122.3945 117.8653 120.2351 121.8994 118.326 121.829 119.8449 120.1145 120.4754 119.4101 111.4291 111.9402 111.1401 107.1004 107.765 107.2317 120.7286 119.3115 119.9599 120.5705 119.5841 119.8454 111.1571 111.2087 112.7311 107.1842 107.1531 107.121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 15 15 15 14 14 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 1 8 8 8 41 41 41 2 2 17 17 2 2 16 16 15 15 19 19 15 15 15 18 18 18 15 15 45 45 16 16 22 22 16 16 16 21 21 21 17 17 49 49 1 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 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 13 13 13 14 14 14 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 8 14 41 13 42 43 16 17 6 9 10 6 9 10 7 11 12 7 11 12 13 27 28 13 27 28 7 23 24 7 23 24 7 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 5 25 26 5 25 26 5 25 26 1 14 41 1 14 41 1 14 41 2 42 43 2 42 43 2 42 43 18 19 18 19 20 45 20 45 21 22 21 22 46 47 48 46 47 48 21 49 21 49 20 50 20 50 51 52 53 51 52 53 18 50 18 50 -74.7455 48.9612 166.5989 175.6 -65.7036 56.1716 -178.68 1.6977 -19.8733 100.2294 -137.9364 -156.57 -36.4674 85.3668 30.8488 -88.0221 149.3385 168.1982 49.3273 -73.3121 -117.5918 3.7102 123.3486 108.4581 -130.2399 -10.6015 0.3709 -121.0821 121.3323 -122.3815 116.1655 -1.4201 116.223 -5.23 -122.8156 62.82 -177.7945 -57.3413 179.8868 -60.7277 59.7256 -57.9484 61.4371 -178.1097 -59.1338 59.6144 -179.6791 -173.0637 -54.3155 66.391 65.3538 -175.898 -55.1916 -29.3865 -151.6417 90.2572 91.8575 -30.3977 -148.4988 -146.0278 91.717 -26.3841 179.689 -60.7254 59.5019 65.1754 -175.2389 -55.0117 -58.0594 61.5262 -178.2466 -172.3917 -51.9661 67.2577 -59.6572 60.7683 179.9921 62.6934 -176.881 -57.6573 18.1606 140.273 -101.4182 139.7638 -98.1238 20.1851 -102.9968 19.1156 137.4245 -144.9755 93.0469 -31.751 92.0347 -29.9429 -154.7408 -23.2381 -145.2157 89.9864 -59.9293 -176.4687 57.4349 61.7361 -54.8033 179.1004 -172.8658 70.5949 -55.5015 -179.938 0.2248 -0.3073 179.8555 179.8099 -0.3318 0.2209 -179.9208 0.2221 -179.7866 -179.9436 0.0477 -124.8952 -4.9848 114.8939 55.2744 175.1847 -64.9365 -0.0485 179.9259 -179.9097 0.0647 -0.0623 179.9815 179.9463 -0.0098 -61.4129 57.9273 178.2549 118.5785 -122.0813 -1.7537 -0.0284 179.9277 179.9974 -0.0466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 318 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 16487 LenP2D= 50933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.23D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00152 0.00198 0.00246 0.00269 0.00317 0.00330 0.00383 0.00546 0.00811 0.00884 0.01078 0.01259 0.01440 0.01520 0.01609 0.01936 0.02009 0.02037 0.02086 0.02128 0.02140 0.02209 0.02238 0.02849 0.03123 0.04086 0.04303 0.04827 0.04961 0.05006 0.05141 0.05320 0.05337 0.05376 0.05433 0.05486 0.05505 0.05562 0.05578 0.05610 0.05701 0.05831 0.06064 0.06357 0.06421 0.06762 0.06934 0.07158 0.07174 0.07184 0.07215 0.07322 0.07391 0.07713 0.07934 0.09714 0.09883 0.10911 0.12090 0.13104 0.13328 0.13635 0.15263 0.15441 0.15788 0.15872 0.15941 0.15977 0.15991 0.15998 0.15999 0.16001 0.16004 0.16011 0.16026 0.16035 0.16041 0.16061 0.16100 0.16122 0.16170 0.16245 0.16320 0.16448 0.17117 0.17921 0.18046 0.20503 0.22077 0.22244 0.23457 0.23681 0.24415 0.24656 0.24905 0.25007 0.25448 0.25895 0.26953 0.28055 0.28384 0.28424 0.28623 0.28964 0.29947 0.31071 0.31471 0.32138 0.32227 0.32425 0.32725 0.32873 0.33130 0.33210 0.33271 0.33397 0.33486 0.33535 0.33611 0.33650 0.33678 0.33720 0.33778 0.33842 0.33924 0.33998 0.34014 0.34067 0.34165 0.34253 0.34284 0.34371 0.34405 0.34452 0.34548 0.34821 0.34970 0.35152 0.35550 0.35589 0.36232 0.37266 0.37685 0.40874 0.41722 0.42011 0.45427 0.45918 0.47267 0.48519 0.50737 0.51125 RFO step: Lambda=-1.22352058D-08. 1 2 0.00070721 0.00000019 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A96 A97 A98 A99 A100 A101 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 2.78584 1.87715 2.79402 2.66883 2.86006 2.83835 2.77848 2.96286 2.94503 2.93046 2.93200 2.95166 2.92193 2.91979 2.08611 2.08973 2.08745 2.08976 2.94590 2.08940 2.09988 2.09036 2.09027 2.08780 2.08842 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-0.00073 -0.00070 -0.00076 -0.00001 -0.00001 0.00004 0.00004 0.00001 -0.00001 -0.00007 -0.00010 0.00015 0.00013 0.00012 0.00023 0.00022 0.00020 0.00000 0.00003 0.00000 0.00003 2.78585 1.87715 2.79401 2.66882 2.86001 2.83833 2.77846 2.96290 2.94510 2.93043 2.93198 2.95169 2.92191 2.91980 2.08611 2.08974 2.08746 2.08977 2.94587 2.08942 2.09988 2.09037 2.09027 2.08780 2.08843 2.08840 2.09159 2.09002 2.08973 2.08616 2.09019 2.08786 2.08974 2.89259 2.08241 2.09011 2.09259 2.69249 2.67453 2.69108 2.86889 2.66653 2.06574 2.68145 2.87121 2.08922 2.07959 2.09402 2.66375 2.07037 2.07090 2.09285 2.09091 2.08442 1.86274 2.06759 1.93964 2.08847 2.08338 1.79812 1.99251 1.92079 1.91648 1.93996 1.89521 1.75226 1.98323 1.95385 1.93134 1.94080 1.89952 1.84517 1.94058 1.91891 1.96327 1.92438 1.87214 1.81440 1.95686 1.90155 1.96913 1.93135 1.88949 2.00595 1.91480 1.96309 1.86929 1.84755 1.85460 1.95692 1.91413 1.94303 1.86878 1.89010 1.88814 1.93656 1.92646 1.93309 1.89308 1.88101 1.89220 1.92853 1.94057 1.94534 1.87487 1.88633 1.88570 1.91859 1.92741 1.95254 1.89186 1.87286 1.89880 1.91169 1.92207 1.82842 1.99015 1.91693 1.88750 1.84741 1.93016 1.90639 1.92485 1.92468 1.92874 2.02009 2.14001 2.12308 2.06656 2.10336 2.11323 2.07814 2.11285 2.09219 2.09293 2.09873 2.09153 1.94191 1.93979 1.94163 1.89141 1.86378 1.88233 2.09937 2.08640 2.09741 2.10623 2.08245 2.09450 1.94850 1.94908 1.93667 1.86209 1.88004 1.88386 -1.38153 0.82050 2.84641 3.04421 -1.15419 0.97214 -3.07530 0.07084 -0.25175 1.82536 -2.32172 -2.79311 -0.71599 1.42011 0.58954 -1.47257 2.64999 3.13286 1.07076 -1.08987 -2.18201 -0.07483 1.98538 1.60878 -2.56722 -0.50701 -0.19881 -2.33440 1.87814 -2.32804 1.81955 -0.25110 1.85774 -0.27786 -2.34850 1.22811 -2.98145 -0.89245 -3.04629 -0.97267 1.11633 -0.92191 1.15171 -3.04247 -1.05624 1.04287 3.13861 -3.03689 -0.93778 1.15796 1.13633 -3.04775 -0.95200 -0.68473 -2.81704 1.37502 1.41512 -0.71719 -2.80832 -2.75475 1.39612 -0.69501 -3.10346 -1.02320 1.08195 1.22400 -2.97892 -0.87377 -0.91359 1.16667 -3.01136 -2.95892 -0.87228 1.24537 -1.01450 1.07214 -3.09339 1.11738 -3.07917 -0.96152 0.55851 2.68267 -1.48056 2.67952 -1.47950 0.64045 -1.51481 0.60935 2.72931 -3.00368 1.11687 -1.00459 1.14755 -1.01508 -3.13654 -0.82599 -2.98862 1.17310 -1.00528 -3.09355 1.05462 1.15174 -0.93652 -3.07153 -2.99378 1.20114 -0.93387 3.13329 0.00136 -0.01281 3.13846 -3.13712 0.00746 0.00929 -3.12932 0.00686 -3.13388 3.13872 -0.00201 -2.32503 -0.21549 1.88234 0.82649 2.93604 -1.24932 0.00029 3.14026 3.13894 -0.00427 0.00238 -3.14025 -3.14007 0.00049 -1.11891 0.96416 3.06683 2.02354 -2.17658 -0.07390 -0.00606 3.13657 3.13716 -0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.003309 0.000707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.099981e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 22 13 44 14 15 4 5 8 6 9 10 7 11 12 7 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 41 42 43 16 17 18 19 20 45 21 22 46 47 48 21 49 50 51 52 53 1.4742 0.9933 1.4785 1.4123 1.5135 1.502 1.4703 1.5679 1.5584 1.5507 1.5515 1.562 1.5462 1.5451 1.1039 1.1058 1.1046 1.1059 1.5589 1.1057 1.1112 1.1062 1.1061 1.1048 1.1051 1.1051 1.1068 1.106 1.1058 1.1039 1.1061 1.1048 1.1058 1.5307 1.102 1.106 1.1074 1.4248 1.4153 1.4241 1.5182 1.4111 1.0931 1.419 1.5194 1.1056 1.1005 1.1081 1.4096 1.0956 1.0959 1.1075 1.1065 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 A100 A101 13 14 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 23 5 5 5 6 6 25 3 3 3 13 13 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 5 35 35 36 5 5 5 38 38 39 1 1 1 8 8 14 2 2 2 13 13 42 2 2 16 15 15 18 15 15 20 16 16 21 16 16 16 46 46 47 17 17 21 18 18 20 18 18 18 51 51 52 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 44 15 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 7 23 24 23 24 24 6 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 8 14 41 14 41 41 13 42 43 42 43 43 16 17 17 18 19 19 20 45 45 21 22 22 46 47 48 47 48 48 21 49 49 20 50 50 51 52 53 52 53 53 106.7289 118.4599 111.1332 119.6592 119.3711 103.0249 114.1642 110.0524 109.8064 111.1488 108.5889 100.3973 113.633 111.9457 110.6573 111.199 108.8348 105.7197 111.1878 109.9452 112.4884 110.2552 107.268 103.9565 112.1208 108.9505 112.8233 110.6588 108.2594 114.9337 109.709 112.4781 107.1032 105.856 106.2588 112.1244 109.6705 111.3295 107.0723 108.2955 108.1802 110.9552 110.3765 110.7576 108.4686 107.7736 108.415 110.4966 111.1881 111.4612 107.4211 108.0774 108.0419 109.9302 110.4324 111.8707 108.3949 107.3065 108.7931 109.5321 110.1279 104.7579 114.0339 109.8298 108.1414 105.8533 110.5878 109.2276 110.2868 110.274 110.5085 115.7395 122.6166 121.6433 118.4054 120.511 121.0813 119.0686 121.0582 119.873 119.9158 120.2491 119.8351 111.2615 111.1392 111.2493 108.371 106.7858 107.8522 120.2851 119.5417 120.1732 120.6779 119.3159 120.0063 111.6394 111.6752 110.9632 106.6909 107.7182 107.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 15 15 15 14 14 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 1 8 8 8 41 41 41 2 2 17 17 2 2 16 16 15 15 19 19 15 15 15 18 18 18 15 15 45 45 16 16 22 22 16 16 16 21 21 21 17 17 49 1 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 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 13 13 13 14 14 14 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 8 14 41 13 42 43 16 17 6 9 10 6 9 10 7 11 12 7 11 12 13 27 28 13 27 28 7 23 24 7 23 24 7 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 5 25 26 5 25 26 5 25 26 1 14 41 1 14 41 1 14 41 2 42 43 2 42 43 2 42 43 18 19 18 19 20 45 20 45 21 22 21 22 46 47 48 46 47 48 21 49 21 49 20 50 20 50 51 52 53 51 52 53 18 50 18 -79.1682 47.008 163.0783 174.4165 -66.1318 55.696 -176.2031 4.0522 -14.4144 104.5967 -133.0117 -160.0249 -41.0138 81.3778 33.7729 -84.3776 151.8265 179.4948 61.3443 -62.4516 -125.0245 -4.2911 113.748 92.1708 -147.0957 -29.0567 -11.4019 -133.764 107.5935 -133.4001 104.2378 -14.4046 106.4272 -15.9349 -134.5774 70.3798 -170.8117 -51.1228 -174.5241 -55.7156 63.9733 -52.8082 66.0003 -174.3108 -60.5075 59.7648 179.8413 -173.9885 -53.7162 66.3603 65.12 -174.6077 -54.5312 -39.2347 -161.407 78.7802 81.0801 -41.0923 -160.9051 -157.836 79.9917 -39.8211 -177.8256 -58.6358 61.9816 70.119 -170.6911 -50.0737 -52.3553 66.8345 -172.5481 -169.5302 -49.9735 71.3576 -58.1245 61.4322 -177.2367 64.0222 -176.4211 -55.09 32.009 153.7152 -84.8201 153.5351 -84.7587 36.706 -86.7808 34.9253 156.39 -172.1136 63.9699 -57.5785 65.7346 -58.182 -179.7303 -47.339 -171.2555 67.1961 -57.6083 -177.2579 60.4164 65.9867 -53.6629 -175.9886 -171.5358 68.8147 -53.5111 179.5181 0.0637 -0.7345 179.8111 -179.7381 0.4357 0.532 -179.2942 0.3941 -179.5613 179.8452 -0.1102 -133.1638 -12.2973 107.9021 47.3966 168.263 -71.5375 0.0173 179.9244 179.8456 -0.2474 0.1355 -179.9222 -179.909 0.0333 -64.1175 55.2343 175.7095 115.9271 -124.7211 -4.2459 -0.3476 179.7105 179.7459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,19,9,10,11,12,20,21,17,6,7,8,14,18,16,13,15,4,5,3,1,2/E:(3,4,5,6)(10,11)(18,19)/CRV:7.3,8.3,9.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s16;s17;s18s20;s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5603178 0.1329410 0.1279200 -9.93981 -9.92835 -9.92679 -9.90518 -9.90466 -9.90224 -9.89687 -9.89556 -9.88759 -9.88532 -9.88460 -9.88353 -9.88318 -9.87444 -9.87262 -9.87083 -9.86706 -0.98281 -0.92584 -0.83744 -0.78231 -0.72018 -0.71760 -0.70894 -0.69962 -0.66438 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0.21311 -0.51539 0.64383 -0.03489 -0.11989 -0.04863 -0.26195 -0.46072 -0.40766 -0.03126 0.81349 -0.17304 -0.11196 0.03253 -0.22507 -0.51472 0.93588 1.00072 -0.49207 0.01496 -0.33648 -0.23296 1.17422 0.15566 1.14809 0.32177 0.38166 -0.02942 -0.07706 0.95321 -0.92512 0.29218 0.22712 0.07944 0.45858 -0.60352 0.33621 0.58627 -0.05059 0.17973 -0.29516 -0.37528 0.29903 -0.67333 0.67370 -0.20655 0.10703 -0.01854 -0.07362 -0.01170 0.02237 0.03442 -0.01103 -0.04234 0.00210 -0.00712 -0.00003 0.00660 0.05211 -0.00507 0.06253 0.07884 0.01639 0.07137 -0.02691 -0.00190 0.09249 0.00282 -0.00441 0.00310 0.02484 0.02779 -0.00088 -0.00263 0.00215 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.1937 0.3038 -2.1460 2.1760 -125.5150 -129.4975 -145.4318 1.5552 0.3607 -1.1101 7.9664 3.9840 -11.9504 1.5552 0.3607 -1.1101 69.6415 -20.2021 -28.5950 26.8718 18.8136 -18.8128 19.9033 0.6925 4.0596 7.1833 -8860.3568 -1522.0994 -1763.8662 700.8440 255.7804 681.4760 -120.0413 448.4415 -153.3141 -1747.5126 -1787.1397 -526.7704 5.0936 112.1768 261.2427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,19,9,10,11,12,20,21,17,6,7,8,14,18,16,13,15,4,5,3,1,2/E:(3,4,5,6)(10,11)(18,19)/CRV:7.3,8.3,9.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s16;s17;s18s20;s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5207509 0.1393467 0.1328658 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= 269 270 272 272 272 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 16554 LenP2D= 51189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 270 271 272 272 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -945.984152293916 -946.144620627408 -0.160468333493 -946.482313854206 -0.337693226798 -946.489875570251 -0.007561716045 -946.509664101313 -0.019788531061 -946.511069334392 -0.001405233079 -946.511116382215 -0.000047047824 -946.511126137986 -0.000009755770 -946.511137474938 -0.000011336952 -946.511143397516 -0.000005922579 -946.511141468234 0.000001929283 -946.511143961409 -0.000002493175 -946.511144016865 -0.000000055456 -946.511144017039 -0.000000000175 -946.511144017147 -0.000000000108 -946.511144017172 -0.000000000024 -946.511144017 16 9.424863655767e+02 -6.076337638000e+03 2.250638532226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 402653184 MDV= 402489019 LenX= 402489019 LenY= 402409054 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. -7.61926809e-02 1.19504485e-01 -8.44306290e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011221887 0.007541575 0.028243354 -0.008514583 0.003455268 0.006403725 -0.005275303 0.014325291 -0.011262128 -0.000707843 -0.004143900 -0.000777493 -0.002499161 -0.005168967 0.000905224 -0.000872231 -0.000487753 -0.006031882 -0.002562117 -0.003954015 0.006860452 -0.007662096 -0.011202270 -0.000051553 0.003601503 0.001385019 -0.000688824 0.001529606 -0.001678331 -0.001119124 0.000869633 0.002287698 -0.000956873 0.000948528 -0.000622087 0.002715013 -0.003976811 -0.006295876 0.000798837 -0.008514034 0.001382214 -0.001725230 0.007591112 0.010219168 -0.002974030 -0.002303475 -0.008056522 -0.000332449 -0.002655006 -0.004541838 0.000972365 0.005653082 -0.003593855 -0.002963058 -0.005908651 0.009678912 0.003118875 -0.000736416 -0.012035649 -0.001128245 0.005126526 0.000342835 -0.002215316 0.006771482 0.006831911 -0.002111614 0.000669483 -0.002123333 -0.000699337 0.002176795 0.002451183 -0.000965924 -0.001532021 0.002967948 0.000823480 0.001792961 -0.001101142 0.002153831 -0.004176412 -0.002392601 0.005141208 0.000054517 -0.007093134 -0.000410555 0.005351081 -0.000317792 -0.001738960 -0.001794966 -0.002504471 -0.007007949 -0.002501197 0.005759378 0.001227791 0.000365732 0.001746313 -0.005173239 -0.003971418 -0.002449534 0.003243961 0.000068823 -0.001553500 -0.009203075 -0.006927989 0.002004564 0.003023631 0.003088948 0.003235985 0.003603478 0.000230991 0.002181150 -0.006257976 -0.007289030 0.003615493 0.002417707 -0.000501631 -0.005411344 -0.002308439 0.004282004 0.003628533 0.003674976 0.003787532 0.004666942 -0.010948443 0.002026155 -0.002793358 0.009083884 -0.001855611 -0.002741869 0.002945519 0.005148351 0.000898616 -0.003974852 -0.005095576 -0.003929588 0.001751865 0.002640525 0.003526977 -0.003831550 0.000277923 -0.001018291 -0.000277752 0.004632509 0.003337007 0.002276217 0.000401755 -0.004124171 -0.000664257 0.005105941 -0.001362052 -0.002561190 -0.000818833 0.004737310 -0.002646410 0.001460566 0.004092713 0.002850361 0.001776458 -0.003602760 -0.001228031 0.028243354 0.005004838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.532048279782 -946.532056562749 -0.000008282967 -946.532056549678 0.000000013071 -946.532056572404 -0.000000022726 -946.532056572803 -0.000000000399 -946.532056573034 -0.000000000231 -946.532056573090 -0.000000000055 -946.532056573 7 9.415588838064e+02 -6.067774805359e+03 2.246914917120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 402653184 MDV= 402489019 LenX= 402489019 LenY= 402409054 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V -18.791660 -18.747789 -13.974026 -9.959171 -9.947720 -9.942957 -9.932507 -9.932281 -9.910666 -9.909730 -9.908721 -9.901545 -9.899864 -9.893185 -9.890156 -9.887253 -9.887100 -9.886703 -9.878692 -9.877870 -9.877021 -9.870950 -0.965985 -0.915502 -0.835424 -0.775719 -0.720179 -0.713988 -0.702934 -0.695208 -0.664384 -0.644552 -0.626220 -0.615421 -0.613164 -0.606916 -0.600020 -0.559465 -0.549645 -0.524831 -0.510983 -0.497918 -0.474046 -0.459689 -0.443994 -0.428980 -0.425541 -0.421508 -0.419666 -0.408638 -0.399671 -0.384124 -0.382282 -0.379038 -0.374855 -0.367546 -0.359502 -0.357645 -0.353764 -0.350551 -0.345616 -0.342392 -0.341869 -0.336426 -0.333310 -0.327484 -0.322634 -0.316358 -0.313445 -0.309687 -0.304211 -0.299003 -0.297018 -0.284560 -0.278394 -0.272958 -0.272426 -0.269193 -0.267298 -0.263585 -0.214620 -0.209566 -0.189087 -0.149125 -0.031077 -0.019460 0.029818 0.064178 0.080059 0.083127 0.086286 0.095066 0.097302 0.100229 0.102759 0.104197 0.107132 0.111833 0.119286 0.121618 0.125183 0.127336 0.130265 0.132846 0.136715 0.143127 0.147365 0.148706 0.150477 0.151471 0.156210 0.157737 0.160607 0.164264 0.165697 0.173991 0.176355 0.180342 0.185875 0.187843 0.191586 0.198186 0.202548 0.210077 0.211056 0.212907 0.216477 0.218993 0.220562 0.230110 0.234229 0.239856 0.246996 0.251993 0.256927 0.262263 0.266752 0.274685 0.283751 0.287021 0.292447 0.295026 0.302897 0.304261 0.310902 0.316948 0.329372 0.335841 0.340067 0.345185 0.352115 0.353608 0.357764 0.358157 0.367560 0.374594 0.378737 0.384308 0.387262 0.395033 0.397335 0.398080 0.403742 0.408104 0.411540 0.412901 0.421353 0.424513 0.431093 0.433595 0.445311 0.448975 0.454882 0.458075 0.462958 0.467420 0.485562 0.486407 0.499803 0.511943 0.517207 0.528870 0.529891 0.550219 0.554042 0.568511 0.585011 0.589015 0.613613 0.619983 0.629689 0.637606 0.648939 0.663272 0.683150 0.694680 0.714121 0.738153 0.751154 0.762893 0.784026 0.808675 0.826629 0.835314 0.861402 0.873983 0.900698 0.911676 0.921511 0.929625 0.941215 0.948357 0.957091 0.970230 0.977444 0.985928 1.002229 1.007132 1.017918 1.019347 1.034933 1.044580 1.049714 1.051850 1.077103 1.082111 1.093589 1.110917 1.116549 1.126912 1.139021 1.141444 1.147695 1.153518 1.160120 1.167713 1.182809 1.201639 1.202542 1.207553 1.214205 1.224206 1.234017 1.247105 1.254024 1.278166 1.296482 1.305709 1.325991 1.335937 1.369808 1.374542 1.384755 1.422400 1.445765 1.471018 1.507963 1.598570 1.749266 1.862005 22.300252 22.471203 22.510347 22.552397 22.560164 22.598595 22.615658 22.623478 22.627162 22.645138 22.649821 22.651897 22.674118 22.675991 22.693227 22.700074 22.711806 22.724006 22.809878 31.595462 41.530713 41.589566 29.116141 29.118442 22.048584 15.955997 15.957504 15.958080 15.962017 15.961473 15.955832 15.957304 15.954593 15.955658 15.954451 15.954908 15.955948 15.955911 15.956894 15.956466 15.955782 15.955846 15.956102 15.955467 2.490479 2.540432 1.618901 1.527291 1.528245 1.381117 1.499130 1.621232 1.654179 1.388915 1.565630 1.326068 1.488178 1.379337 1.490141 1.398447 1.569733 1.497626 1.571712 1.374187 1.380653 1.381620 1.373837 1.227970 1.249087 1.005905 1.191636 1.409746 1.154818 0.971252 1.023616 1.320461 1.072778 1.146888 1.190168 1.238303 1.215436 1.042233 1.077375 1.178975 1.195564 1.128023 1.138904 1.209157 1.135098 1.355493 1.316122 1.431121 1.162887 1.485426 1.237727 1.501818 1.897137 1.471663 1.396825 1.577459 1.323994 1.688793 2.264518 1.185613 1.634990 1.817971 1.403637 1.589550 1.855301 1.180344 1.341298 1.378967 1.293657 1.205136 1.292917 1.283704 1.394236 1.424575 1.149813 1.329905 1.210897 1.285824 1.179799 1.105712 1.211339 1.193710 1.396653 1.081784 1.122015 1.286111 1.191062 1.041102 1.176791 1.237765 1.137707 1.180273 1.236028 1.328871 1.301087 1.234225 1.103427 1.400922 1.160185 1.464068 1.394890 1.253334 1.236456 1.313642 1.512768 1.409023 1.386718 1.214954 1.542045 1.471002 1.406170 1.440902 1.394479 1.406165 1.511380 1.478511 1.346141 1.498378 1.531383 1.365216 1.542731 1.482950 1.581508 1.556967 1.380827 1.469499 1.589825 2.134161 1.921185 2.199847 1.659556 1.605482 1.733917 1.620390 1.701456 2.301367 2.038385 1.980647 2.091244 1.675817 1.862640 1.932221 1.883224 2.680763 2.213061 2.150693 2.147769 2.309946 2.351702 2.065336 2.027556 1.959271 2.199039 2.152472 1.832514 1.993014 1.907727 2.095468 1.908226 1.999005 1.993765 2.014584 2.217371 2.002503 1.961910 2.015082 1.970508 1.892887 3.128431 2.119870 2.225352 2.355354 1.940637 2.135758 2.219407 2.419296 2.333434 2.338984 2.469208 2.560343 2.476719 2.785059 3.149661 2.898076 3.006657 2.880387 2.890574 3.021389 2.859180 3.033645 2.910370 2.924773 2.980149 2.910235 3.005180 3.017822 2.775566 2.972947 2.758954 2.806495 2.808692 2.656225 2.753652 2.690539 2.739147 2.662765 2.755812 2.735981 2.736121 2.694622 2.737300 2.825686 2.681830 2.680128 2.757575 2.855109 2.727732 2.749585 2.738438 2.698600 2.747011 2.939816 2.745626 2.851547 2.770945 2.831679 2.929910 2.907445 2.859988 2.813551 2.851116 3.041501 2.993408 2.955862 3.201375 4.218288 4.834061 5.465168 57.410525 57.416226 57.411817 57.408322 57.409955 57.409610 57.404957 57.395681 57.402945 57.376677 57.396243 57.397020 57.388772 57.395353 57.385173 57.393813 57.382088 57.396518 57.385510 80.070928 105.848139 105.839906 9.415588838064D+02 PT22078.100S 2017-11-28T16:36:49.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13228 0.85954 0.94037 0.89920 1.08549 1.24458 1.13603 0.28820 0.45284 0.40467 1.13224 0.85943 0.93488 0.90249 1.04116 1.17337 1.24728 0.22049 0.37886 0.42159 1.15940 0.83082 0.82030 0.81589 0.89281 1.18077 0.93819 0.06868 0.38122 0.12933 1.17445 0.81397 0.73966 0.43989 0.87861 0.87327 0.77798 0.00432 -0.03619 -0.05042 1.17446 0.81396 0.74047 0.44359 0.79196 0.85627 0.88093 -0.02495 -0.04570 -0.03175 1.17428 0.81415 0.72309 0.64987 0.85233 0.92693 0.89078 0.08677 0.25175 0.16152 1.17428 0.81414 0.72439 0.64244 0.89187 0.91821 0.85836 0.17754 0.22236 0.09336 1.17430 0.81409 0.72881 0.67709 0.83469 0.89103 0.91904 0.09611 0.14799 0.13994 1.17423 0.81418 0.72684 0.69988 0.91475 0.89957 0.90824 0.21623 0.19061 0.22761 1.17426 0.81413 0.72859 0.70100 0.91266 0.87912 0.92314 0.22623 0.15996 0.23302 1.17422 0.81422 0.72579 0.69206 0.92422 0.87741 0.92355 0.23689 0.14665 0.24100 1.17423 0.81420 0.72713 0.70042 0.92284 0.92159 0.87995 0.23828 0.24123 0.15117 1.17447 0.81382 0.74643 0.57103 0.88423 0.85790 0.80041 0.07495 0.08646 0.09673 1.17439 0.81400 0.74413 0.65915 0.79477 0.85975 0.94250 0.07550 0.10503 0.18864 1.17440 0.81384 0.77488 0.28746 0.80084 0.94462 0.81306 -0.02367 -0.01855 0.15184 1.17430 0.81386 0.74939 0.41296 0.89579 0.89773 0.82466 -0.01266 -0.02885 0.17123 1.17426 0.81412 0.74627 0.51341 0.91915 0.90928 0.83672 0.12535 0.10957 0.24328 1.17437 0.81391 0.75775 0.37060 0.88362 0.92040 0.79301 -0.12626 -0.11869 0.12645 1.17414 0.81428 0.72170 0.72120 0.94679 0.88183 0.92531 0.25067 0.16092 0.22574 1.17438 0.81409 0.75334 0.51978 0.89021 0.94205 0.79095 0.01363 0.13144 0.19506 1.17434 0.81406 0.75023 0.53040 0.90895 0.91384 0.81610 0.22303 0.09195 0.25154 1.17416 0.81428 0.72390 0.72565 0.90476 0.92232 0.92262 0.19712 0.21530 0.22330 0.51715 0.25686 0.51808 0.25934 0.51745 0.26532 0.51622 0.26215 0.51170 0.26785 0.51078 0.27262 0.51635 0.26973 0.51516 0.25693 0.51703 0.25925 0.52105 0.27257 0.51360 0.25720 0.51633 0.27893 0.51507 0.26389 0.51650 0.26820 0.51769 0.26106 0.51560 0.27350 0.51358 0.26414 0.51540 0.25028 0.51180 0.24417 0.51479 0.26965 0.51511 0.24655 0.48596 0.16687 0.52105 0.21960 0.51155 0.26260 0.50935 0.23177 0.51090 0.25877 0.51944 0.25519 0.52105 0.24179 0.51099 0.26183 0.51101 0.26302 0.51431 0.25296 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.443193 -0.311802 -0.217402 0.384437 0.400770 -0.531468 -0.516951 -0.423086 -0.772155 -0.752110 -0.756014 -0.771032 -0.106428 -0.357870 0.281275 0.101584 -0.391401 0.404837 -0.822591 -0.224933 -0.474427 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0.91168 0.92151 0.92963 0.94121 0.94836 0.95709 0.97023 0.97744 0.98593 1.00223 1.00713 1.01792 1.01935 1.03493 1.04458 1.04971 1.05185 1.07710 1.08211 1.09359 1.11092 1.11655 1.12691 1.13902 1.14144 1.14769 1.15352 1.16012 1.16771 1.18281 1.20164 1.20254 1.20755 1.21420 1.22421 1.23402 1.24710 1.25402 1.27817 1.29648 1.30571 1.32599 1.33594 1.36981 1.37454 1.38475 1.42240 1.44577 1.47102 1.50796 1.59857 1.74927 1.86200 22.30025 22.47120 22.51035 22.55240 22.56016 22.59860 22.61566 22.62348 22.62716 22.64514 22.64982 22.65190 22.67412 22.67599 22.69323 22.70007 22.71181 22.72401 22.80988 31.59546 41.53071 41.58957 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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|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|V|V|V|V|V|V|V -18.79166 -18.74779 -13.97403 -9.95917 -9.94772 -9.94296 -9.93251 -9.93228 -9.91067 -9.90973 -9.90872 -9.90155 -9.89986 -9.89319 -9.89016 -9.88725 -9.88710 -9.88670 -9.87869 -9.87787 -9.87702 -9.87095 -0.96598 -0.91550 -0.83542 -0.77572 -0.72018 -0.71399 -0.70293 -0.69521 -0.66438 -0.64455 -0.62622 -0.61542 -0.61316 -0.60692 -0.60002 -0.55946 -0.54965 -0.52483 -0.51098 -0.49792 -0.47405 -0.45969 -0.44399 -0.42898 -0.42554 -0.42151 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13236 0.85946 0.94514 0.91877 1.05896 1.22137 1.15457 0.27986 0.45049 0.42465 1.13228 0.85941 0.93386 0.92584 1.06188 1.16613 1.20996 0.25903 0.39661 0.39293 1.15929 0.83099 0.80855 0.80423 0.91607 1.21798 0.90015 0.09590 0.40890 0.09114 1.17449 0.81400 0.73853 0.45113 0.88049 0.86875 0.76124 -0.00193 -0.01243 -0.04887 1.17448 0.81399 0.73803 0.45639 0.77356 0.86667 0.87895 -0.04169 -0.00891 -0.05236 1.17430 0.81415 0.72237 0.65831 0.85496 0.91518 0.88948 0.09000 0.23214 0.18152 1.17430 0.81414 0.72479 0.64377 0.90602 0.90396 0.84893 0.25263 0.16635 0.07334 1.17430 0.81415 0.73044 0.64408 0.87130 0.87838 0.89407 0.12195 0.15905 0.09939 1.17427 0.81421 0.72581 0.70927 0.91601 0.87718 0.90806 0.24185 0.16033 0.22948 1.17428 0.81417 0.72588 0.71201 0.90296 0.88999 0.90939 0.20819 0.19312 0.21773 1.17426 0.81426 0.72398 0.69991 0.90462 0.88100 0.91916 0.21693 0.16197 0.24785 1.17426 0.81422 0.72567 0.71034 0.91963 0.90592 0.88066 0.24284 0.22007 0.16084 1.17447 0.81386 0.74252 0.58316 0.85393 0.82311 0.86056 0.07512 0.07164 0.14538 1.17440 0.81408 0.74522 0.64384 0.80357 0.89745 0.89029 0.10042 0.12592 0.14030 1.17445 0.81387 0.77279 0.32619 0.80922 0.90068 0.82125 -0.02218 -0.00460 0.12612 1.17434 0.81389 0.74757 0.44663 0.87612 0.89439 0.82367 0.00231 -0.04718 0.15732 1.17430 0.81414 0.74662 0.52843 0.90605 0.89841 0.83838 0.14844 0.06984 0.24620 1.17442 0.81394 0.75626 0.40070 0.86203 0.91627 0.79422 -0.08333 -0.14448 0.12402 1.17418 0.81431 0.72116 0.73008 0.94190 0.86936 0.92332 0.25218 0.16215 0.22351 1.17440 0.81411 0.75289 0.53233 0.87351 0.93731 0.79591 0.03502 0.13926 0.17847 1.17437 0.81408 0.74983 0.54429 0.89156 0.91093 0.81742 0.21406 0.09250 0.24542 1.17419 0.81430 0.72269 0.73490 0.89271 0.92613 0.91125 0.19244 0.23348 0.21412 0.51551 0.25921 0.51654 0.26383 0.51491 0.26809 0.51457 0.26860 0.51425 0.28151 0.51355 0.27138 0.51218 0.27718 0.51057 0.26757 0.51241 0.26473 0.51251 0.24119 0.51135 0.27796 0.51068 0.28678 0.51051 0.27724 0.51165 0.27145 0.51396 0.26389 0.51039 0.27752 0.51045 0.27235 0.51251 0.26965 0.52032 0.24454 0.51086 0.25480 0.51298 0.25206 0.48230 0.16972 0.51710 0.23093 0.50941 0.26807 0.50923 0.23983 0.50721 0.26100 0.51640 0.26082 0.51694 0.25207 0.50798 0.26348 0.50858 0.26499 0.51204 0.25907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.445619 -0.337938 -0.233195 0.374596 0.400896 -0.532413 -0.508225 -0.387115 -0.756478 -0.747714 -0.743932 -0.754464 -0.143758 -0.335502 0.282214 0.110934 -0.370808 0.385939 -0.812154 -0.233203 -0.454461 -0.816207 0.225278 0.219635 0.216999 0.216826 0.204238 0.215062 0.210646 0.221867 0.222860 0.246299 0.210687 0.202539 0.212241 0.216900 0.222146 0.212090 0.217200 0.217843 0.235136 0.234340 0.234957 0.347983 0.251965 0.222515 0.250938 0.231789 0.222781 0.230986 0.228540 0.226428 0.228894 0.00000 -2.22606345e-01 -2.28789167e-01 -8.02882407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5658 -0.5815 -2.0407 2.1961 -124.0213 -132.3682 -144.6374 1.9399 -3.6499 -5.6423 9.6543 1.3074 -10.9617 1.9399 -3.6499 -5.6423 71.4691 -32.2530 -41.6981 33.8626 7.9189 -21.1965 15.4316 -15.3140 -2.9681 7.0011 -8274.9614 -1594.2104 -1956.6755 796.9660 275.7508 767.9009 -93.8677 448.7804 -169.9736 -1678.4179 -1707.8847 -610.4784 17.8481 140.3558 285.1513 0 -946.5320566 6.242E-9 7.44E-6 7.1777331,0.9720545,-8.1497876,1.4422337,-2.7136038,-4.1948924 C01 [X(C19H31N1O2)] -0.2226063 -0.2287892 -0.8028824 @ 0.000001685 0.000010689 -0.000004915 -0.000004125 -0.000016040 -0.000002193 0.000003258 0.000006472 -0.000010484 0.000003947 -0.000031190 0.000010933 0.000000261 -0.000016674 0.000007676 -0.000011879 -0.000003858 0.000010317 0.000004632 -0.000000850 0.000004357 -0.000000742 -0.000004672 -0.000003612 -0.000001310 0.000012985 -0.000016375 -0.000008379 0.000013423 0.000002077 -0.000006399 0.000014622 -0.000003609 0.000006219 0.000010920 -0.000001166 -0.000015178 0.000019467 0.000014542 0.000009662 -0.000006102 -0.000008311 -0.000005678 0.000005268 0.000019297 0.000017559 0.000004940 -0.000018458 -0.000007296 0.000006988 0.000005157 -0.000006880 0.000011365 -0.000002149 0.000007293 -0.000006112 -0.000012931 0.000003283 -0.000002495 0.000005346 0.000000316 -0.000006768 0.000012899 -0.000006285 -0.000005744 -0.000005218 -0.000001061 -0.000006935 0.000003007 -0.000000475 -0.000006486 -0.000007908 -0.000000862 -0.000001010 0.000004703 0.000001487 -0.000002331 0.000006592 0.000006759 0.000000169 -0.000009929 -0.000003108 0.000004671 -0.000005368 0.000001249 -0.000004626 -0.000002121 -0.000000824 -0.000010544 -0.000004366 -0.000000030 -0.000006655 -0.000004146 0.000001406 -0.000008993 0.000003409 0.000004833 -0.000010773 0.000008746 -0.000002401 -0.000010236 0.000004026 0.000000675 0.000000719 -0.000001300 0.000004256 0.000004029 -0.000004503 0.000001006 -0.000002766 -0.000005661 -0.000002584 0.000008314 0.000000737 0.000003001 0.000004764 0.000005767 0.000001390 0.000008272 0.000003550 0.000001334 0.000008126 0.000000681 -0.000002279 0.000004653 0.000003044 0.000000393 0.000007117 0.000002668 0.000002346 0.000009129 -0.000008209 -0.000001914 0.000002850 0.000011771 -0.000002478 -0.000001902 -0.000004646 -0.000000270 0.000004910 -0.000008974 0.000002352 0.000001720 -0.000003940 0.000000879 -0.000001148 0.000010651 0.000000185 -0.000003371 0.000004082 -0.000000618 -0.000003032 -0.000001949 0.000000872 0.000001492 -0.000001855 0.000000518 -0.000006760 -0.000001737 274.2087999999998 AuxInfo=1/0/N:22,19,9,10,11,12,20,21,17,6,7,8,14,18,16,13,15,4,5,3,1,2/E:(3,4,5,6)(10,11)(18,19)/CRV:7.3,8.3,9.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s16;s17;s18s20;s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000218970 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,19,9,10,11,12,20,21,17,6,7,8,14,18,16,13,15,4,5,3,1,2/E:(3,4,5,6)(10,11)(18,19)/CRV:7.3,8.3,9.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s16;s17;s18s20;s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3804.inp" -scrdir="/scratch/" chk=000218970-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 000218970 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000352 0.000077 0.079576 0.023824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.939332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1932.7689486212 282 652 282 84 84 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 53 53 53 1.00e+00 60 F C19H31NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,19,9,10,11,12,20,21,17,6,7,8,14,18,16,13,15,4,5,3,1,2/E:(3,4,5,6)(10,11)(18,19)/CRV:7.3,8.3,9.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s16;s17;s18s20;s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5207509 0.1393467 0.1328658 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= 18915 NPrTT= 94083 LenC2= 16554 LenP2D= 51189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 274 274 274 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -946.030669820838 -946.181808683392 -0.151138862554 -946.503271412167 -0.321462728774 -946.511202095784 -0.007930683617 -946.530299173604 -0.019097077819 -946.531698900921 -0.001399727317 -946.531744937005 -0.000046036084 -946.531753883193 -0.000008946188 -946.531965589616 -0.000211706422 -946.531973428900 -0.000007839284 -946.531971163111 0.000002265789 -946.531973997645 -0.000002834535 -946.531974062635 -0.000000064990 -946.531974063068 -0.000000000433 -946.531974063130 -0.000000000061 -946.531974063154 -0.000000000024 -946.531974063 16 9.415593619368e+02 -6.067775674027e+03 2.246915389405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261088 IEndB= 261088 NGot= 402653184 MDV= 402488543 LenX= 402488543 LenY= 402408578 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652368 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= 770000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.03D+02 8.89D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 6.34D+01 1.88D+00. 159 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.09D-01 4.67D-02. 159 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.93D-05 5.42D-04. 70 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.06D-09 4.63D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.12D-13 5.34D-08. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.85D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 711 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.486 -24.075 181.589 -1.638 4.191 206.880 397.742 -51.587 296.624 -0.752 5.312 387.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10527.600S 2017-11-28T17:21:48.000+01:00 -18.79166 -18.74778 -13.97400 -9.95916 -9.94772 -9.94295 -9.93249 -9.93228 -9.91066 -9.90971 -9.90871 -9.90154 -9.89986 -9.89318 -9.89015 -9.88725 -9.88709 -9.88670 -9.87870 -9.87787 -9.87702 -9.87095 -0.96598 -0.91550 -0.83541 -0.77572 -0.72017 -0.71399 -0.70293 -0.69520 -0.66438 -0.64456 -0.62622 -0.61542 -0.61316 -0.60692 -0.60002 -0.55947 -0.54964 -0.52483 -0.51098 -0.49792 -0.47404 -0.45969 -0.44399 -0.42897 -0.42554 -0.42151 -0.41966 -0.40863 -0.39967 -0.38412 -0.38228 -0.37903 -0.37486 -0.36754 -0.35950 -0.35764 -0.35376 -0.35055 -0.34562 -0.34239 -0.34187 -0.33643 -0.33331 -0.32748 -0.32263 -0.31635 -0.31344 -0.30968 -0.30421 -0.29900 -0.29702 -0.28456 -0.27839 -0.27296 -0.27243 -0.26919 -0.26730 -0.26358 -0.21462 -0.20957 -0.18908 -0.14911 -0.03107 -0.01946 0.02982 0.06418 0.08006 0.08313 0.08630 0.09507 0.09730 0.10024 0.10276 0.10420 0.10714 0.11183 0.11930 0.12162 0.12519 0.12734 0.13026 0.13284 0.13672 0.14313 0.14737 0.14871 0.15048 0.15147 0.15621 0.15774 0.16061 0.16427 0.16570 0.17400 0.17636 0.18035 0.18588 0.18784 0.19159 0.19819 0.20255 0.21007 0.21106 0.21290 0.21648 0.21899 0.22056 0.23010 0.23423 0.23986 0.24700 0.25200 0.25694 0.26227 0.26675 0.27469 0.28375 0.28703 0.29248 0.29505 0.30291 0.30427 0.31092 0.31695 0.32938 0.33587 0.34007 0.34519 0.35212 0.35361 0.35776 0.35816 0.36757 0.37458 0.37874 0.38430 0.38727 0.39504 0.39735 0.39809 0.40376 0.40811 0.41159 0.41291 0.42135 0.42453 0.43111 0.43360 0.44533 0.44898 0.45489 0.45807 0.46297 0.46741 0.48557 0.48643 0.49984 0.51197 0.51723 0.52890 0.52992 0.55025 0.55407 0.56855 0.58504 0.58903 0.61361 0.62000 0.62969 0.63763 0.64893 0.66327 0.68313 0.69465 0.71413 0.73813 0.75114 0.76290 0.78403 0.80868 0.82665 0.83534 0.86142 0.87399 0.90071 0.91168 0.92152 0.92964 0.94123 0.94836 0.95711 0.97024 0.97745 0.98594 1.00224 1.00714 1.01792 1.01935 1.03494 1.04459 1.04971 1.05185 1.07709 1.08211 1.09360 1.11092 1.11655 1.12691 1.13902 1.14145 1.14769 1.15350 1.16013 1.16771 1.18278 1.20165 1.20254 1.20755 1.21420 1.22425 1.23402 1.24711 1.25403 1.27817 1.29650 1.30573 1.32600 1.33595 1.36981 1.37454 1.38475 1.42241 1.44576 1.47102 1.50796 1.59857 1.74928 1.86202 22.30026 22.47121 22.51035 22.55240 22.56017 22.59860 22.61567 22.62348 22.62716 22.64514 22.64982 22.65189 22.67412 22.67599 22.69324 22.70008 22.71181 22.72401 22.80988 31.59549 41.53072 41.58957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.445645 -0.337933 -0.233308 0.374948 0.400787 -0.532322 -0.508365 -0.386854 -0.756529 -0.747865 -0.743848 -0.754546 -0.143561 -0.335549 0.282097 0.111015 -0.370881 0.385972 -0.812165 -0.233219 -0.454469 -0.816166 0.225222 0.219578 0.217025 0.216866 0.204180 0.214951 0.210625 0.221851 0.222847 0.246325 0.210714 0.202540 0.212248 0.216870 0.222118 0.212130 0.217224 0.217885 0.235064 0.234355 0.234974 0.347975 0.252007 0.222499 0.250930 0.231766 0.222779 0.231005 0.228539 0.226428 0.228888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.097670 -0.337933 -0.233308 0.374948 0.400787 -0.087522 -0.074475 0.032276 -0.101206 -0.088285 -0.092612 -0.107307 0.091503 0.133780 0.282097 0.111015 -0.118875 0.385972 -0.106969 -0.010440 -0.223465 -0.132311 0.00000 -6.92212953e-02 -8.28206403e-01 2.36522400e-01 2.65485542e+02 -2.40754914e+01 1.81588618e+02 -1.63840901e+00 4.19078791e+00 2.06880098e+02 -14.9752 -11.0861 -8.4068 -0.0004 0.0004 0.0007 10.4593 17.1430 23.0807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.9859 16.9275 22.4635 35.3208 48.6168 68.2552 89.9107 114.6608 127.1701 146.1298 153.4872 153.9334 177.3599 193.5728 226.8568 228.7402 249.4654 252.8757 274.5394 278.2808 287.1041 300.3081 305.1334 307.9051 312.3634 319.8826 343.5184 359.9822 394.8970 409.0032 420.3759 427.2876 458.2901 476.8199 501.2922 507.0745 511.9745 515.6383 552.9159 562.4099 584.0245 601.2163 689.8883 710.9327 715.7199 735.6352 775.5087 801.1828 817.1088 830.8379 839.6450 864.0405 870.2012 891.9763 904.0836 915.9662 921.2793 932.6996 940.1481 958.1066 960.4833 967.6338 984.2436 987.9049 1008.1916 1023.0657 1024.9045 1025.4734 1051.5208 1068.8200 1071.2595 1091.1596 1096.6356 1108.9295 1123.9822 1166.9423 1173.1389 1183.0789 1193.1482 1194.6240 1197.2940 1216.5291 1236.1678 1238.3156 1240.9644 1258.8684 1262.8464 1267.7344 1275.1279 1309.8181 1319.1710 1327.6296 1352.1483 1361.5188 1363.7605 1371.8405 1380.6160 1382.3705 1383.5122 1386.5413 1390.4417 1401.9768 1436.2066 1450.9739 1455.5701 1456.5246 1460.3157 1461.3827 1463.8605 1466.4322 1471.5498 1472.2397 1473.9402 1476.2613 1481.6767 1483.0776 1485.5585 1486.8214 1488.7067 1493.8914 1592.9996 1609.5665 2946.9609 2968.8419 2970.2484 2970.7232 2972.7064 2973.2700 2978.0000 2984.6657 2997.4700 3003.9921 3039.8720 3042.8815 3047.6118 3053.9776 3054.9475 3060.5876 3062.1849 3066.7788 3068.1390 3071.3230 3076.5080 3078.5069 3080.1657 3080.8895 3084.8035 3085.5749 3109.9643 3125.7811 3147.2459 3171.5801 3529.5523 3.2876 3.8701 3.9418 1.1141 2.8080 4.4171 3.6336 4.2495 3.3146 1.3646 2.1648 2.1554 3.8386 1.0601 2.1164 1.7491 2.0728 2.3894 2.4398 3.6031 1.1859 1.9023 1.4926 2.4030 1.6033 3.1619 2.3756 2.2722 2.4676 2.1570 1.7022 1.4824 3.6587 2.2586 3.3648 3.1695 3.5760 4.7527 3.3281 3.8099 3.0119 4.1091 4.5425 3.8369 2.2773 2.2065 1.5917 4.7380 2.4461 2.8322 2.6312 2.2656 1.4577 1.8452 1.5714 2.3629 1.7164 1.6266 2.1024 1.6345 1.3247 2.2229 1.2737 1.4299 1.4901 1.8378 1.4344 1.8461 1.6225 2.0665 1.4413 2.4080 1.8869 2.2712 2.0272 2.3070 2.6075 1.2070 2.8040 3.4466 2.0018 1.7562 1.7554 1.6482 1.7019 2.0649 2.1595 2.9363 1.4372 1.3877 1.7419 1.2436 1.3479 1.3282 1.2210 1.3670 2.7854 1.2439 1.3359 1.2345 1.2749 1.2587 1.5945 1.0707 1.0717 1.0877 1.2806 1.3707 1.0700 1.2229 1.0637 1.0657 1.2328 1.0592 1.2190 1.0724 1.0856 1.1738 1.0656 1.0591 6.3128 6.8024 1.0658 1.0348 1.0381 1.0351 1.0414 1.0356 1.0357 1.0557 1.0583 1.0649 1.0919 1.0960 1.0952 1.1009 1.1064 1.0995 1.0992 1.0988 1.0997 1.1020 1.0986 1.0923 1.0995 1.0975 1.0986 1.0983 1.0961 1.0865 1.0934 1.0960 1.0651 0.0000 0.0007 0.0012 0.0008 0.0039 0.0121 0.0173 0.0329 0.0316 0.0172 0.0300 0.0301 0.0711 0.0234 0.0642 0.0539 0.0760 0.0900 0.1083 0.1644 0.0576 0.1011 0.0819 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8.3339 0.5537 4.9732 0.6426 5.6681 0.2897 1.4724 4.1235 0.0673 0.3856 0.0344 0.5363 0.0931 1.7630 1.2234 0.9187 1.4787 1.5288 26.1042 131.6363 6.3432 0.1876 4.5082 8.9136 12.3056 6.1555 0.5657 0.7118 2.0281 2.6695 2.4947 6.1820 10.8422 3.4536 62.9467 0.9363 1.9273 22.0274 12.7430 0.8901 0.6657 6.8654 0.4133 10.6910 1.5882 14.1129 26.5810 9.8200 1.3101 18.1147 3.5592 8.1568 5.4668 57.3223 11.6737 19.3906 1.9459 79.1221 18.2889 48.4199 54.3491 3.3592 8.7771 90.0516 62.0159 11.9055 26.5861 5.2614 18.7805 19.0435 130.9684 3.7981 16.0992 18.9872 34.6903 29.9522 2.9456 1.3809 22.1036 5.1935 0.1577 22.3903 2.1122 29.9725 13.5337 9.9660 40.4002 11.0551 11.8570 18.8371 55.2072 2.3313 2.4281 10.4440 3.2344 16.3550 37.2991 18.2837 1.3464 15.0995 13.6624 3.1771 16.6827 16.5766 30.2982 18.4560 9.6130 3.2839 63.8618 15.0052 38.6304 22.5152 44.7979 31.0170 19.6221 23.0339 29.6228 24.8896 35.9250 30.6377 11.0554 39.1932 2.5434 9.7442 40.3543 3.7573 4.6087 42.7826 52.6044 57.3422 23.5806 39.5287 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