Gaussian 09 GINC-KIMIK2080 CBGUSER 000099395 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.1443609999999 0 1 AuxInfo=1/0/N:18,15,16,17,11,12,14,8,9,13,10,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(14,15)/CRV:17.1,18.4/rA:53P4O1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s6;s4;s5;s7;s8;s9;s10;s13;s11;s12;s14;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28284.inp" -scrdir="/scratch/" chk=000099395.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099395 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 31 16 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 1 1 1 1 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 5 6 19 20 8 21 22 9 23 24 7 25 26 10 27 28 11 29 30 12 31 32 13 33 34 15 35 36 16 37 38 14 39 40 17 41 42 43 44 45 46 47 48 18 49 50 51 52 53 1.4913 1.8064 1.7741 1.774 1.5229 1.0957 1.0948 1.5229 1.0959 1.0959 1.523 1.0958 1.0944 1.5295 1.0946 1.0964 1.5298 1.0967 1.0967 1.5284 1.0954 1.0965 1.5284 1.0965 1.0962 1.5296 1.0968 1.0968 1.5209 1.0962 1.0961 1.5209 1.0961 1.0962 1.5296 1.0969 1.0966 1.5285 1.0968 1.0968 1.0947 1.0946 1.0945 1.0947 1.0947 1.0945 1.5205 1.0963 1.0962 1.0947 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 2 2 2 3 3 4 1 1 1 6 6 19 1 1 1 8 8 21 1 1 1 9 9 23 3 3 3 7 7 25 6 6 6 10 10 27 4 4 4 11 11 29 5 5 5 12 12 31 7 7 7 13 13 33 8 8 8 15 15 35 9 9 9 16 16 37 10 10 10 14 14 39 13 13 13 17 17 41 11 11 11 43 43 44 12 12 12 46 46 47 14 14 14 18 18 49 17 17 17 51 51 52 1 1 1 1 1 1 3 3 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 6 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 14 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 18 49 50 49 50 50 51 52 53 52 53 53 112.075 113.8642 113.8666 104.9437 104.95 106.3298 113.6911 108.3962 108.4526 109.949 108.9575 107.1846 113.6541 109.2956 108.4541 109.5602 109.0151 106.6172 113.6535 109.4292 109.21 109.8806 107.9185 106.4898 112.1893 109.9317 109.1147 109.1069 109.8429 106.4937 111.2599 109.4594 109.6177 109.6614 109.5677 107.1848 112.1781 109.6014 109.2904 109.3838 109.6918 106.5348 112.1771 109.3297 109.2543 109.5628 109.8498 106.5034 111.3244 109.6674 109.4831 109.459 109.6618 107.1516 111.3997 109.8439 109.8576 109.1524 109.2291 107.2618 111.4026 109.8398 109.8837 109.1475 109.2179 107.2524 111.3295 109.4872 109.6352 109.4939 109.6476 107.1534 111.3242 109.4871 109.6705 109.6582 109.4849 107.1211 110.9895 111.0098 110.2487 108.326 108.0879 108.0733 110.9906 111.0004 110.2545 108.3205 108.0849 108.0844 111.5046 109.8654 109.8696 109.0789 109.2053 107.2141 110.9969 111.0079 110.2645 108.3072 108.0873 108.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 49 49 49 50 50 50 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 7 25 26 7 25 26 7 25 26 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 10 27 28 10 27 28 10 27 28 13 33 34 13 33 34 13 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 14 39 40 14 39 40 14 39 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 17 41 42 17 41 42 17 41 42 18 49 50 18 49 50 18 49 50 51 52 53 51 52 53 51 52 53 55.9325 178.5195 -65.4268 179.995 -57.418 58.6356 -68.1371 54.4499 170.5035 53.7951 176.5204 -67.6145 -69.1211 53.6042 169.4693 179.9979 -57.2768 58.5884 46.1949 169.4361 -74.3558 169.117 -67.6418 48.5663 -80.0065 43.2347 159.4428 179.6506 58.0536 -58.3886 57.9224 -63.6746 179.8832 -59.2721 179.1309 62.6887 -177.5713 60.7183 -55.6869 59.849 -61.8614 -178.2666 -56.4753 -178.1857 65.4091 -177.5686 -55.8212 60.3724 59.4373 -178.8153 -62.6216 -56.2936 65.4538 -178.3525 179.0821 -59.5606 57.7362 -58.8499 62.5074 179.8042 57.5375 178.8948 -63.8084 178.444 57.1591 -60.1402 57.2048 -64.0801 178.6205 -60.1809 178.5342 61.2349 -179.041 -57.9734 59.7855 -57.2062 63.8614 -178.3797 59.3041 -179.6283 -61.8694 -179.0375 -57.977 59.7836 59.3484 -179.5911 -61.8305 -57.3184 63.742 -178.4974 178.6233 57.4124 -59.8727 -59.9702 178.8189 61.5338 57.3118 -63.8991 178.8157 -60.199 60.3383 -179.933 178.3302 -61.1326 58.5962 61.3406 -178.1221 -58.3934 -60.2385 60.2863 -179.9733 178.2973 -61.1779 58.5625 61.3282 -178.147 -58.4066 -178.6446 59.9416 -57.325 -57.4375 -178.8513 63.882 59.8587 -61.5551 -178.8217 -178.6472 -57.5887 60.132 -57.3332 63.7253 -178.554 59.925 -179.0165 -61.2958 -60.2012 60.316 -179.9495 178.2827 -61.2001 58.5344 61.4057 -178.0772 -58.3426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 79883 LenC2= 13161 LenP2D= 38742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.35D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00137 0.00285 0.00372 0.00374 0.00379 0.00386 0.00391 0.00392 0.00414 0.00463 0.00477 0.00488 0.00489 0.00495 0.01282 0.03438 0.03469 0.03471 0.03502 0.03527 0.03551 0.03585 0.03597 0.03603 0.03615 0.03694 0.04039 0.04116 0.04765 0.04815 0.04822 0.04827 0.04842 0.04869 0.04870 0.04876 0.04886 0.04886 0.04994 0.05037 0.05172 0.05307 0.05539 0.05549 0.05550 0.05611 0.05615 0.05619 0.06743 0.06890 0.08040 0.08331 0.08341 0.08348 0.08354 0.08375 0.08424 0.08437 0.08452 0.08458 0.08473 0.08499 0.08559 0.11962 0.12167 0.12199 0.12204 0.12207 0.12213 0.12232 0.12259 0.12265 0.12276 0.12299 0.12305 0.12343 0.15968 0.15995 0.15998 0.16000 0.16000 0.16001 0.16003 0.16012 0.16066 0.16091 0.16900 0.20840 0.21201 0.21609 0.21773 0.21896 0.21901 0.21904 0.21905 0.21908 0.21913 0.21927 0.22075 0.22448 0.23405 0.25744 0.28168 0.29450 0.29459 0.29468 0.29530 0.29580 0.29622 0.29689 0.30059 0.30082 0.30279 0.30306 0.30496 0.32258 0.34016 0.34032 0.34036 0.34038 0.34041 0.34045 0.34055 0.34059 0.34075 0.34078 0.34087 0.34100 0.34103 0.34107 0.34110 0.34112 0.34117 0.34133 0.34142 0.34153 0.34179 0.34197 0.34233 0.34253 0.34268 0.34278 0.34280 0.34280 0.34283 0.34290 0.34299 0.34301 0.34314 0.34324 0.36028 0.65667 RFO step: Lambda=-1.77442987D-08. 1 2 0.00074536 0.00000025 0.00000012 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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-0.00028 -0.00010 -0.00011 -0.00009 -0.00007 -0.00008 -0.00006 -0.00010 -0.00010 -0.00008 -0.00010 -0.00009 -0.00012 -0.00009 -0.00008 -0.00010 -0.00012 -0.00011 -0.00014 -0.00012 -0.00013 -0.00014 -0.00013 -0.00014 -0.00014 -0.00012 -0.00013 -0.00014 3.06683 3.58385 3.58461 3.58547 2.91618 2.09281 2.09208 2.91629 2.09283 2.09205 2.91599 2.09262 2.09219 2.92146 2.09648 2.09272 2.92066 2.09848 2.09779 2.92258 2.09634 2.09277 2.92286 2.09287 2.09631 2.92032 2.09803 2.09708 2.91787 2.09642 2.09593 2.91776 2.09644 2.09597 2.92042 2.09818 2.09859 2.92130 2.09822 2.09802 2.09002 2.09078 2.08905 2.08994 2.09076 2.08901 2.91794 2.09642 2.09628 2.09102 2.09102 2.08943 1.97177 1.97075 1.97256 1.84623 1.84487 1.84635 1.94840 1.88805 1.86684 1.95106 1.92388 1.88234 1.94966 1.88850 1.86533 1.95156 1.92277 1.88266 1.94825 1.88753 1.86540 1.95237 1.92400 1.88293 1.96352 1.91876 1.89744 1.90459 1.92092 1.85552 1.96884 1.91456 1.90622 1.90804 1.90646 1.85630 1.96088 1.92068 1.89795 1.90446 1.92010 1.85691 1.96242 1.89787 1.92009 1.91968 1.90485 1.85594 1.97735 1.90758 1.90610 1.90646 1.90831 1.85399 1.96348 1.91251 1.90286 1.91310 1.91194 1.85688 1.96275 1.91340 1.90259 1.91322 1.91183 1.85702 1.97745 1.90769 1.90739 1.90633 1.90675 1.85418 1.97812 1.90818 1.90824 1.90584 1.90581 1.85350 1.93617 1.93776 1.94518 1.87812 1.88250 1.88143 1.93564 1.93838 1.94496 1.87810 1.88281 1.88126 1.97202 1.90484 1.90491 1.91224 1.91179 1.85431 1.93667 1.93671 1.94738 1.87746 1.88124 1.88157 0.72814 2.88191 -1.37771 2.89248 -1.23693 0.78663 -1.43750 0.71627 2.73983 0.74360 2.89913 -1.36067 -1.42137 0.73416 2.75754 2.90965 -1.21800 0.80537 0.71115 2.86610 -1.39384 2.87630 -1.25194 0.77131 -1.45376 0.70118 2.72443 -3.01189 1.14485 -0.87973 1.15368 -0.97276 -2.99734 -0.93970 -3.06614 1.19247 -2.98699 1.17036 -0.85724 1.17676 -0.94908 -2.97668 -0.91660 -3.04244 1.21315 -2.98841 -0.85825 1.16781 1.17703 -2.97600 -0.94994 -0.91803 1.21212 -3.04500 -3.13568 -1.00418 1.02399 -1.00121 1.13029 -3.12473 1.02868 -3.12300 -1.09484 3.14125 1.01101 -1.01039 1.00608 -1.12415 3.13762 -1.01855 3.13440 1.11299 -3.12439 -0.99155 1.03425 -0.98934 1.14349 -3.11389 1.04168 -3.10867 -1.08287 -3.13157 -0.99844 1.02788 1.03387 -3.11619 -1.08987 -0.99597 1.13716 -3.11971 3.14008 1.00985 -1.01256 -1.01224 3.14072 1.11830 1.00977 -1.12045 3.14032 -1.03410 1.05341 -3.13207 3.11658 -1.07909 1.01861 1.08528 -3.11040 -1.01269 -1.02918 1.05838 -3.12705 3.12077 -1.07486 1.02290 1.08929 -3.10634 -1.00859 3.13581 1.00540 -1.01696 -1.01639 3.13638 1.11402 1.00491 -1.12550 3.13533 3.14031 -1.01083 1.00878 -1.01117 1.12088 3.14049 1.00854 3.14058 -1.12299 -1.04686 1.03947 3.13812 3.10843 -1.08843 1.01022 1.08080 -3.11605 -1.01740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000005 0.003983 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.754743e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 5 6 19 20 8 21 22 9 23 24 7 25 26 10 27 28 11 29 30 12 31 32 13 33 34 15 35 36 16 37 38 14 39 40 17 41 42 43 44 45 46 47 48 18 49 50 51 52 53 1.6228 1.8965 1.897 1.8974 1.5432 1.1075 1.1071 1.5432 1.1075 1.1071 1.543 1.1074 1.1071 1.546 1.1094 1.1074 1.5456 1.1105 1.1101 1.5466 1.1093 1.1074 1.5467 1.1075 1.1093 1.5454 1.1102 1.1097 1.5441 1.1094 1.1091 1.544 1.1094 1.1091 1.5454 1.1103 1.1105 1.5459 1.1103 1.1102 1.106 1.1064 1.1055 1.1059 1.1064 1.1055 1.5441 1.1094 1.1093 1.1065 1.1065 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A102 2 2 2 3 3 4 1 1 1 6 6 19 1 1 1 8 8 21 1 1 1 9 9 23 3 3 3 7 7 25 6 6 6 10 10 27 4 4 4 11 11 29 5 5 5 12 12 31 7 7 7 13 13 33 8 8 8 15 15 35 9 9 9 16 16 37 10 10 10 14 14 39 13 13 13 17 17 41 11 11 11 43 43 44 12 12 12 46 46 47 14 14 14 18 18 49 17 17 17 51 51 52 1 1 1 1 1 1 3 3 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 6 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 14 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 18 49 50 49 50 50 51 52 53 52 53 53 112.9866 112.9204 113.0254 105.7672 105.6886 105.7902 111.6402 108.169 106.9682 111.7897 110.2309 107.8444 111.7018 108.1927 106.8822 111.8219 110.1699 107.8689 111.633 108.1369 106.8738 111.869 110.2408 107.8821 112.5056 109.9378 108.7186 109.1232 110.0546 106.3128 112.8035 109.6976 109.2173 109.3242 109.2326 106.3593 112.3515 110.0501 108.7456 109.1159 110.0122 106.3907 112.4433 108.7428 110.015 109.982 109.137 106.3374 113.2934 109.2969 109.2108 109.2319 109.3374 106.227 112.4996 109.5779 109.0247 109.6126 109.5465 106.392 112.4543 109.6301 109.0087 109.6202 109.5418 106.401 113.299 109.302 109.286 109.224 109.2487 106.2381 113.3367 109.3302 109.3336 109.1974 109.1955 106.1992 110.9351 111.0256 111.4499 107.6082 107.8583 107.7982 110.9036 111.0616 111.439 107.6072 107.8767 107.7876 112.9886 109.1392 109.1438 109.5627 109.5369 106.2448 110.9629 110.9657 111.5762 107.5711 107.7867 107.8063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 49 49 49 50 50 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 7 25 26 7 25 26 7 25 26 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 10 27 28 10 27 28 10 27 28 13 33 34 13 33 34 13 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 14 39 40 14 39 40 14 39 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 17 41 42 17 41 42 17 41 42 18 49 50 18 49 50 18 49 50 51 52 53 51 52 53 51 52 41.7088 165.1106 -78.9559 165.7201 -70.8781 45.0555 -82.379 41.0228 156.9563 42.5895 166.0888 -77.9814 -81.4633 42.0359 157.9657 166.7071 -69.7936 46.1362 40.7848 164.2597 -79.8272 164.8483 -71.6769 44.2363 -83.267 40.2078 156.1209 -172.5612 65.6014 -50.3997 66.1146 -55.7227 -171.7239 -53.8217 -175.6591 68.3398 -171.1586 67.039 -49.1336 67.42 -54.3824 -170.5549 -52.5273 -174.3297 69.4977 -171.2359 -49.1906 66.8968 67.4303 -170.5245 -54.4371 -52.6125 69.4328 -174.4798 -179.6609 -57.534 58.6727 -57.3624 64.7646 -179.0287 58.9364 -178.9366 -62.7299 180.0067 57.953 -57.8666 57.6699 -64.3838 179.7966 -58.3356 179.6107 63.7911 -179.0038 -56.8009 59.2686 -56.6709 65.532 -178.3985 59.6936 -178.1036 -62.0341 -179.428 -57.2089 58.8915 59.2321 -178.5489 -62.4485 -57.0631 65.1559 -178.7437 179.9186 57.8675 -58.0103 -57.9915 179.9574 64.0796 57.8625 -64.1886 179.9337 -59.2452 60.3613 -179.4494 178.5716 -61.822 58.3674 62.1855 -178.2081 -58.0188 -58.9496 60.6586 -179.1485 178.8258 -61.5661 58.6269 62.4271 -177.9648 -57.7718 179.6746 57.6114 -58.2622 -58.2308 179.7059 63.8323 57.5827 -64.4806 179.6458 179.9322 -57.9112 57.8052 -57.9306 64.226 179.9424 57.7921 179.9487 -64.3349 -59.9741 59.5647 179.8087 178.1069 -62.3543 57.8897 61.9322 -178.529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.1443609999999 AuxInfo=1/0/N:18,15,16,17,11,12,14,8,9,13,10,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(14,15)/CRV:17.1,18.4/rA:53P4O1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s6;s4;s5;s7;s8;s9;s10;s13;s11;s12;s14;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3635665 0.1095309 0.0872007 -9.88972 -9.88851 -9.88830 -9.88791 -9.88740 -9.88331 -9.87922 -9.87882 -9.87789 -9.87689 -9.87585 -9.87519 -9.87056 -6.38090 -4.59731 -4.59499 -4.59491 -0.88039 -0.74458 -0.73613 -0.73053 -0.71857 -0.69343 -0.67626 -0.66501 -0.63714 -0.60031 -0.57626 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-0.07477 0.24591 0.14098 0.02862 0.26908 0.34411 0.17395 -0.53040 0.43707 0.28689 -0.30954 -0.76201 0.01995 0.41397 0.02661 -0.40676 -0.21542 -0.02635 0.23121 0.15490 0.01184 -0.56652 0.39103 -0.30016 -0.32305 -0.38698 -0.00837 0.30753 0.70305 0.59478 0.29229 0.36364 -0.10374 -0.00102 0.15727 0.08300 -0.36189 0.08186 -0.19770 0.01367 -0.03688 -0.22249 0.04516 -0.04972 -0.05172 0.08245 0.10563 2.01843 -0.05278 -0.05246 -0.02224 0.30730 -0.07589 -0.42398 -0.09104 -0.80233 -0.83005 -0.88051 -0.13479 0.22120 -1.08523 0.01274 -0.15996 0.01654 0.07043 -0.01159 -0.02509 -0.01567 0.08526 0.11475 -0.00546 -0.01646 0.07883 0.02950 -0.00585 -0.02813 0.01728 -0.02544 -0.06218 0.02409 0.00027 -0.03576 -0.02700 0.03111 -0.00175 -0.05107 -0.05385 -0.06191 -0.03473 -0.03691 -0.03431 0.01488 0.01757 -0.00717 0.00373 -0.00517 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 0.1721 0.1172 -4.2997 4.3048 -121.7691 -120.0249 -132.9291 -0.1910 8.9485 0.9568 3.1386 4.8828 -8.0214 -0.1910 8.9485 0.9568 -20.4026 -5.3440 -18.4399 3.0704 12.5216 -18.1103 28.9333 1.0714 1.9226 2.3996 -13114.7836 -3874.1314 -457.2182 23.4743 -14.0573 12.7149 0.0293 35.6096 2.6178 -2790.1233 -2251.4147 -715.1543 28.7075 -0.6178 0.5780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.1443609999999 AuxInfo=1/0/N:18,15,16,17,11,12,14,8,9,13,10,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(14,15)/CRV:17.1,18.4/rA:53P4O1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s6;s4;s5;s7;s8;s9;s10;s13;s11;s12;s14;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3511808 0.1023544 0.0822912 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= 237 237 237 237 237 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 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= 79883 LenC2= 12907 LenP2D= 37743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.48D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 235 235 236 236 237 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1045.29377331068 -1045.32358491919 -0.029811608505 -1045.84069040612 -0.517105486928 -1045.75631536595 0.084375040169 -1046.02096575756 -0.264650391614 -1046.06068125232 -0.039715494757 -1046.06188705418 -0.001205801860 -1046.06210347715 -0.000216422969 -1046.06211239491 -0.000008917766 -1046.06208585868 0.000026536231 -1046.06208786343 -0.000002004747 -1046.06208751445 0.000000348980 -1046.06208795943 -0.000000444982 -1046.06208796740 -0.000000007972 -1046.06208796765 -0.000000000248 -1046.06208796767 -0.000000000021 -1046.06208797 16 1.042830721496e+03 -5.398306327846e+03 1.834224931007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221444 IEndB= 221444 NGot= 402653184 MDV= 402515203 LenX= 402515203 LenY= 402448198 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. 6.77256391e-02 4.61209639e-02 -1.69163874e+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 15 8 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 1 1 1 1 0.018183739 0.009304336 -0.077221669 -0.006533035 -0.005223990 0.137135349 0.018623274 0.010025887 -0.013359001 -0.028456108 0.017075874 -0.019812870 -0.000323124 -0.034252811 -0.020314232 -0.000534493 0.002677557 0.001259438 -0.002853097 -0.007141634 0.005590850 -0.001935941 -0.000650719 0.001449837 0.000070541 -0.000145327 0.001058317 -0.000469323 0.008267499 -0.006961283 0.003235285 0.000208460 0.001911912 -0.002566642 0.002927005 0.001431769 -0.000717955 -0.007847728 0.008071934 0.000254118 0.008582125 -0.007476440 -0.003760962 0.004141895 -0.000859456 -0.001379564 -0.005390041 -0.000858455 0.000827889 -0.004872542 0.003470576 0.006706425 0.001492804 -0.001241614 0.000627823 0.001061461 -0.008762760 -0.000573822 0.007227619 0.001922939 0.000453423 -0.000243754 -0.008087100 -0.006713509 -0.003557045 0.001151362 -0.000597160 0.000580013 -0.008204239 0.007753437 -0.002356160 0.000726800 0.001348001 -0.008929302 -0.002123070 -0.000045491 -0.000024825 0.007101233 0.000480201 0.000550792 -0.008318041 0.000374845 0.007788051 0.001400438 0.006470876 0.005828249 -0.001383981 -0.000416119 -0.000109975 0.007114813 0.000601405 0.000287754 0.006835147 -0.009082388 0.001282339 -0.000582837 -0.000465591 -0.007872178 -0.001043972 0.000116958 -0.000136923 0.007529192 0.000013213 -0.001397145 -0.008349281 -0.006399744 -0.004937428 0.000608698 0.000748615 0.000937875 -0.008423962 0.007824359 -0.002328288 0.000235336 0.000347094 0.007795570 0.000962291 0.000124386 -0.000013109 -0.007967103 0.000169610 -0.007929714 -0.001077518 -0.000059267 -0.000124983 0.007832668 -0.000398805 0.001004766 0.007031439 0.005982455 0.004317674 -0.000679505 -0.004897668 0.005933299 -0.001603900 -0.000294530 -0.001063507 0.007023626 -0.006893232 0.002391081 -0.000300165 -0.002085767 -0.007433078 -0.001731303 -0.001435905 0.000856949 -0.007961858 -0.001168921 0.007891969 0.000792244 0.000960004 -0.000467740 0.007296972 0.000593781 -0.007216142 -0.001028008 0.008166404 0.001227183 -0.001211561 0.137135349 0.014149891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1046.09956537796 -1046.09957871777 -0.000013339808 -1046.09951523741 0.000063480357 -1046.09951643584 -0.000001198428 -1046.09951606577 0.000000370067 -1046.09951660893 -0.000000543164 -1046.09951666521 -0.000000056273 -1046.09951666556 -0.000000000351 -1046.09951666565 -0.000000000093 -1046.09951666562 0.000000000030 -1046.09951667 10 1.041023832685e+03 -5.313160451866e+03 1.792852153712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221444 IEndB= 221444 NGot= 402653184 MDV= 402515203 LenX= 402515203 LenY= 402448198 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.407032 -18.689278 -9.906040 -9.906034 -9.905957 -9.894180 -9.894014 -9.893889 -9.892512 -9.892377 -9.889376 -9.885284 -9.885017 -9.884100 -9.882776 -9.880213 -9.880029 -9.876794 -6.382666 -4.599058 -4.597900 -4.597896 -0.828817 -0.731376 -0.725023 -0.719820 -0.710349 -0.682015 -0.667163 -0.655217 -0.632152 -0.594124 -0.572622 -0.566273 -0.533283 -0.519531 -0.518442 -0.512293 -0.507426 -0.475340 -0.429383 -0.424942 -0.422107 -0.412287 -0.392460 -0.391059 -0.383941 -0.380167 -0.376046 -0.374102 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0.424846 0.441916 0.450094 0.457977 0.475067 0.479157 0.485331 0.488513 0.494195 0.498365 0.503683 0.507635 0.524188 0.544027 0.565381 0.586732 0.591310 0.608100 0.644105 0.698234 0.709526 0.770998 0.783810 0.802847 0.809512 0.831961 0.848944 0.857017 0.872618 0.877155 0.885347 0.894851 0.922527 0.931815 0.954935 0.956531 0.965298 0.983512 0.985068 0.986561 0.993282 1.006019 1.009321 1.022019 1.035203 1.039723 1.049424 1.063311 1.068110 1.083758 1.084368 1.086473 1.096549 1.101126 1.109437 1.128253 1.131393 1.140789 1.150464 1.157239 1.167381 1.176112 1.178057 1.182776 1.191915 1.203971 1.219129 1.220948 1.238919 1.255903 1.259329 1.280064 1.325241 1.425620 1.425916 1.437240 1.535374 1.604293 4.841423 4.896100 4.899339 6.461514 22.491921 22.506943 22.511045 22.556401 22.589930 22.601487 22.608562 22.627463 22.647066 22.654012 22.655384 22.671874 22.675425 22.676772 22.688589 22.692476 41.563335 166.863197 106.131723 29.120481 15.955469 15.956068 15.955743 15.958302 15.958001 15.958310 15.958910 15.958914 15.958121 15.958938 15.958149 15.958153 15.958266 15.957705 15.957702 15.957729 15.600123 14.662772 14.667581 14.667602 2.595148 1.385655 1.394440 1.335564 1.348991 1.435644 1.406477 1.385172 1.419830 1.494506 1.437073 1.414407 1.423651 1.262231 1.224920 1.210390 1.228828 1.764428 0.828690 0.863837 0.869293 0.872714 1.065328 1.034248 1.037674 0.981471 1.032425 0.993512 1.054201 1.159565 1.186496 1.053182 1.141087 1.199925 1.154781 1.115932 1.224193 1.095698 1.174111 1.188981 1.281756 1.263309 1.313559 1.118515 1.280075 1.209829 1.109440 1.201869 1.250772 1.658390 1.418607 1.014420 1.553962 2.083848 2.084104 2.287334 1.670969 1.675350 1.930573 1.095466 0.953682 0.969425 1.010173 0.966882 1.048034 1.107543 1.040620 1.073711 1.070544 1.236874 1.104979 0.973628 1.015901 1.175497 1.049861 1.025293 1.189640 1.064493 1.070585 0.991372 1.185029 1.139455 1.250418 1.253003 0.949638 0.897416 0.883470 1.109810 1.190840 1.198476 1.218757 1.103084 1.140803 1.153309 1.212176 1.303720 1.317419 1.478833 1.458589 1.233734 1.284340 1.357549 1.509107 1.535238 1.626533 1.461490 1.664597 1.457377 1.547218 1.269092 1.249465 1.264500 1.592369 1.361585 1.281394 1.188313 1.426777 1.049562 1.509116 1.327573 1.309380 1.553757 1.406023 1.566408 1.559376 1.475883 1.706935 1.622120 1.566463 1.685821 1.628962 1.517196 1.449528 1.907340 2.207820 2.092204 2.362526 1.797596 2.220579 1.893891 2.416257 2.371421 2.349367 2.091787 2.561204 1.986962 2.206715 2.411586 2.489432 1.236301 2.117997 1.928456 2.071955 1.978850 2.278961 2.043874 2.324363 2.454751 2.532812 2.410743 2.635436 2.449779 3.058513 2.701161 2.880966 2.749447 2.931415 2.986466 3.047758 3.056711 2.971333 3.031345 3.032625 2.979059 3.106788 2.822358 2.866223 2.952132 3.040134 3.034596 2.620016 2.621508 2.663135 2.795885 2.700545 2.576083 2.574360 2.573676 2.647124 2.628884 2.627300 2.673474 2.657259 2.604104 2.662007 2.572522 2.615687 2.582250 2.582453 2.551644 2.572183 2.680855 2.680402 2.664182 2.648622 2.669578 2.662363 2.837061 2.706173 2.783934 2.784571 2.817132 2.871611 4.944209 11.554782 11.482811 11.482946 25.570405 57.416866 57.415702 57.414481 57.416346 57.410253 57.409228 57.405341 57.403526 57.389882 57.387021 57.389903 57.375517 57.378135 57.374552 57.376344 57.370891 105.847066 431.626776 1.041023832685D+03 PT6039.600S 2017-06-28T10:00:43.000+02:00 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|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 0.74216 1.22740 0.95299 1.02652 0.99297 0.35003 1.83283 1.83309 1.83447 0.16421 0.16409 0.16402 0.61475 0.61791 0.61177 0.32801 0.31622 0.02037 1.13245 0.85926 0.93969 1.02770 1.19950 1.20101 1.01591 0.49924 0.49970 0.33943 1.17413 0.81412 0.70488 0.75877 0.90241 0.92311 0.91977 0.12072 0.23027 0.24082 1.17410 0.81413 0.70626 0.75585 0.93280 0.90634 0.92193 0.22904 0.12032 0.22304 1.17410 0.81412 0.70553 0.76077 0.92086 0.92124 0.92141 0.18917 0.15179 0.22141 1.17423 0.81418 0.72209 0.61076 0.85244 0.89972 0.92945 0.02561 0.14095 0.18000 1.17427 0.81418 0.72525 0.60418 0.86693 0.90014 0.90576 0.04096 0.17031 0.17327 1.17424 0.81422 0.72380 0.60232 0.90048 0.85280 0.92725 0.12641 0.03105 0.16795 1.17425 0.81421 0.72391 0.60029 0.88706 0.86621 0.92570 0.10829 0.05758 0.16335 1.17426 0.81419 0.72499 0.60453 0.86840 0.89873 0.90765 0.04947 0.16844 0.18847 1.17426 0.81425 0.72623 0.59064 0.89339 0.87393 0.90711 0.15060 0.05391 0.16268 1.17426 0.81425 0.72641 0.58908 0.89952 0.86954 0.90517 0.12909 0.07685 0.15970 1.17426 0.81419 0.72533 0.60170 0.87008 0.90025 0.90373 0.04686 0.17128 0.18205 1.17427 0.81421 0.72632 0.59648 0.86900 0.89863 0.90525 0.03955 0.16431 0.17765 1.17422 0.81433 0.72654 0.67194 0.92387 0.88082 0.91936 0.22626 0.14464 0.21766 1.17422 0.81433 0.72658 0.67176 0.89580 0.90965 0.91854 0.17340 0.19937 0.21629 1.17426 0.81425 0.72611 0.58814 0.86515 0.90136 0.90840 0.04886 0.16522 0.17881 1.17422 0.81433 0.72673 0.66880 0.89515 0.91109 0.91623 0.17119 0.20756 0.21822 0.51215 0.25737 0.51142 0.21973 0.51083 0.25714 0.51026 0.21958 0.51114 0.25251 0.51131 0.22617 0.52158 0.27834 0.51461 0.23849 0.51953 0.28784 0.51898 0.27856 0.52041 0.27915 0.51380 0.24362 0.51327 0.24328 0.51956 0.28341 0.51944 0.28173 0.51882 0.27404 0.51946 0.28813 0.51882 0.27887 0.51957 0.28801 0.51884 0.28094 0.51928 0.28233 0.51959 0.28171 0.51914 0.28653 0.51900 0.28353 0.51490 0.26670 0.51546 0.27423 0.51590 0.26535 0.51491 0.26640 0.51540 0.27353 0.51597 0.26603 0.51974 0.28033 0.51962 0.27869 0.51570 0.27190 0.51571 0.27287 0.51639 0.26652 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 P O 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 H H H H 1.206203 -0.713881 -0.788997 -0.783808 -0.780393 -0.349432 -0.375258 -0.320495 -0.320854 -0.399119 -0.346994 -0.343872 -0.389742 -0.365670 -0.699637 -0.699925 -0.370565 -0.703507 0.230480 0.268849 0.232023 0.270160 0.236355 0.262520 0.200085 0.246898 0.192629 0.202463 0.200445 0.242580 0.243452 0.197027 0.198830 0.207134 0.192410 0.202312 0.192422 0.200220 0.198390 0.198701 0.194330 0.197477 0.218404 0.210313 0.218750 0.218687 0.211067 0.218004 0.199937 0.201689 0.212403 0.211417 0.217082 0.00000 -9.89418 -9.89401 -9.89389 -9.89251 -9.89238 -9.88938 -9.88528 -9.88502 -9.88410 -9.88278 -9.88021 -9.88003 -9.87679 -6.38267 -4.59906 -4.59790 -4.59790 -0.82882 -0.73138 -0.72502 -0.71982 -0.71035 -0.68202 -0.66716 -0.65522 -0.63215 -0.59412 -0.57262 -0.56627 -0.53328 -0.51953 -0.51844 -0.51229 -0.50743 -0.47534 -0.42938 -0.42494 -0.42211 -0.41229 -0.39246 -0.39106 -0.38394 -0.38017 -0.37605 -0.37410 -0.36841 -0.36215 -0.35674 -0.34853 -0.34246 -0.33709 -0.32977 -0.31734 -0.31474 -0.31153 -0.30975 -0.30843 -0.29570 -0.29357 -0.29110 -0.28857 -0.28326 -0.28134 -0.27877 -0.27627 -0.27477 -0.27369 -0.27210 -0.26973 -0.25745 -0.18172 -0.18157 0.03363 0.05623 0.05661 0.06004 0.06620 0.07955 0.08123 0.09106 0.09232 0.10042 0.10551 0.10851 0.11715 0.12051 0.12501 0.12773 0.13848 0.14108 0.14310 0.14863 0.15205 0.15421 0.15971 0.16093 0.16328 0.16419 0.16614 0.17059 0.17449 0.17901 0.18077 0.18133 0.18463 0.18651 0.18835 0.19535 0.19599 0.19960 0.20130 0.20317 0.20946 0.21539 0.21838 0.22397 0.22535 0.22694 0.23661 0.24070 0.24422 0.24646 0.25119 0.25579 0.26116 0.27066 0.27589 0.27832 0.28140 0.28526 0.29303 0.29347 0.30213 0.30537 0.31000 0.31379 0.31581 0.31886 0.32608 0.32886 0.33428 0.34172 0.35518 0.36406 0.36574 0.36774 0.37117 0.37794 0.38448 0.39307 0.41501 0.41966 0.42166 0.42485 0.44192 0.45009 0.45798 0.47507 0.47916 0.48533 0.48851 0.49419 0.49836 0.50368 0.50763 0.52419 0.54403 0.56538 0.58673 0.59131 0.60810 0.64411 0.69823 0.70953 0.77100 0.78381 0.80285 0.80951 0.83196 0.84894 0.85702 0.87262 0.87716 0.88535 0.89485 0.92253 0.93181 0.95493 0.95653 0.96530 0.98351 0.98507 0.98656 0.99328 1.00602 1.00932 1.02202 1.03520 1.03972 1.04942 1.06331 1.06811 1.08376 1.08437 1.08647 1.09655 1.10113 1.10944 1.12825 1.13139 1.14079 1.15046 1.15724 1.16738 1.17611 1.17806 1.18278 1.19191 1.20397 1.21913 1.22095 1.23892 1.25590 1.25933 1.28006 1.32524 1.42562 1.42592 1.43724 1.53537 1.60429 4.84142 4.89610 4.89934 6.46151 22.49192 22.50694 22.51105 22.55640 22.58993 22.60149 22.60856 22.62746 22.64707 22.65401 22.65538 22.67187 22.67542 22.67677 22.68859 22.69248 41.56334 166.86320 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.40703 -18.68928 -9.90604 -9.90603 -9.90596 -9.89418 -9.89401 -9.89389 -9.89251 -9.89238 -9.88938 -9.88528 -9.88502 -9.88410 -9.88278 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0.29883 0.51353 0.29907 0.51341 0.29648 0.51034 0.27225 0.51076 0.28075 0.51121 0.27302 0.51036 0.27222 0.51075 0.28052 0.51123 0.27316 0.51423 0.29187 0.51417 0.29073 0.51088 0.27850 0.51095 0.27951 0.51142 0.27372 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 P O 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 H H H H 1.054819 -0.702630 -0.744658 -0.721838 -0.720529 -0.333322 -0.362117 -0.308204 -0.307964 -0.382256 -0.337466 -0.337702 -0.371920 -0.353376 -0.692570 -0.692434 -0.356506 -0.696264 0.235933 0.256031 0.231634 0.250366 0.232489 0.249547 0.195155 0.247111 0.187352 0.192383 0.190110 0.243243 0.243087 0.190200 0.190544 0.199559 0.189209 0.195723 0.189469 0.195049 0.190302 0.187478 0.187407 0.190115 0.217407 0.208491 0.215772 0.217416 0.208735 0.215613 0.193902 0.195094 0.210621 0.209535 0.214858 0.00000 -3.38901424e-02 3.76044036e-02 -1.68569494e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0861 0.0956 -4.2846 4.2865 -120.2053 -120.0958 -131.2793 -0.1032 7.8904 0.9969 3.6549 3.7643 -7.4192 -0.1032 7.8904 0.9969 -17.6392 -1.6636 4.5984 -0.1427 7.2582 -9.7172 20.7188 1.8993 6.7242 1.9621 -13913.5818 -3956.5199 -489.4947 -102.9114 -70.6969 -102.1265 -25.7946 -25.6998 -16.4878 -2943.5055 -2414.6620 -752.0255 23.7963 -15.6956 -37.2622 0 -1046.0995167 3.245E-9 1.138E-5 2.717313,2.7986833,-5.5159963,-0.0767541,5.8663305,0.7411805 C01 [X(C16H35O1P1)] -0.0338901 0.0376044 -1.6856949 @ -0.000045552 0.000008558 -0.000081825 0.000004370 -0.000001383 0.000055503 0.000016937 0.000016209 -0.000008116 0.000038898 -0.000039182 0.000018597 0.000021798 0.000032900 -0.000004212 0.000010000 -0.000006750 0.000007864 -0.000004026 -0.000004082 -0.000000950 -0.000003952 0.000016901 0.000004515 -0.000019127 -0.000010531 0.000020361 0.000004459 0.000005185 -0.000007966 0.000000522 -0.000002532 -0.000000355 -0.000001764 0.000005191 0.000001964 -0.000002898 -0.000008151 0.000002397 -0.000000765 0.000002131 -0.000006682 -0.000000672 0.000002814 0.000001085 0.000002481 -0.000000520 0.000000641 -0.000000238 -0.000006748 -0.000001485 -0.000000021 -0.000001247 -0.000003384 0.000006862 -0.000005066 0.000004885 -0.000004187 -0.000001000 0.000005831 -0.000007886 0.000008876 0.000000797 -0.000001539 0.000002078 0.000006574 -0.000011581 -0.000007945 0.000003975 -0.000005670 -0.000004408 0.000002661 -0.000004328 -0.000000782 0.000002816 -0.000005251 -0.000001435 -0.000005584 0.000000254 -0.000000453 -0.000002265 0.000001578 0.000001764 -0.000001618 0.000004394 -0.000002864 -0.000003367 0.000002301 -0.000000182 -0.000000903 0.000002297 0.000008826 -0.000003731 0.000000343 0.000005004 0.000001533 -0.000001702 -0.000002251 0.000000302 0.000001878 -0.000001577 0.000000131 -0.000000510 0.000003456 0.000001005 -0.000000777 0.000003318 0.000000494 -0.000001777 -0.000001670 0.000001410 -0.000001771 -0.000001811 0.000003266 -0.000000239 0.000001231 -0.000003853 -0.000001450 -0.000001642 -0.000002040 0.000000838 -0.000003260 -0.000001709 0.000001733 -0.000003127 -0.000001440 0.000002487 0.000000944 0.000000811 0.000003638 0.000001534 -0.000000205 0.000003531 0.000001765 0.000000153 -0.000000833 0.000001106 0.000003336 -0.000001977 0.000004096 0.000004609 -0.000002389 0.000002602 0.000001839 -0.000000262 -0.000002243 -0.000003051 -0.000000627 -0.000001409 -0.000004234 0.000001118 -0.000003426 -0.000003480 0.000000371 -0.000003996 -0.000002770 0.000000679 -0.000004814 -0.000004128 239.1443609999999 AuxInfo=1/0/N:18,15,16,17,11,12,14,8,9,13,10,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(14,15)/CRV:17.1,18.4/rA:53P4O1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s6;s4;s5;s7;s8;s9;s10;s13;s11;s12;s14;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000099395 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C16H35OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.1443609999999 0 1 AuxInfo=1/0/N:18,15,16,17,11,12,14,8,9,13,10,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(14,15)/CRV:17.1,18.4/rA:53P4O1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s6;s4;s5;s7;s8;s9;s10;s13;s11;s12;s14;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29214.inp" -scrdir="/scratch/" chk=000099395-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 000099395 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 31 16 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 1 1 1 1 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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| 0.000152 0.000030 0.064370 0.018424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.824402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.1849641371 258 584 258 77 77 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 C16H35OP 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 0 239.1443609999999 AuxInfo=1/0/N:18,15,16,17,11,12,14,8,9,13,10,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(14,15)/CRV:17.1,18.4/rA:53P4O1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s6;s4;s5;s7;s8;s9;s10;s13;s11;s12;s14;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3511808 0.1023544 0.0822912 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= 79883 LenC2= 12907 LenP2D= 37743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.48D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 235 235 236 237 237 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1045.36135971707 -1045.56463570154 -0.203275984464 -1045.62885005279 -0.064214351254 -1044.58199448142 1.046855571370 -1046.05971249401 -1.477718012586 -1046.09724585841 -0.037533364401 -1046.09943329175 -0.002187433336 -1046.09956892733 -0.000135635583 -1046.09957914517 -0.000010217840 -1046.09953860044 0.000040544727 -1046.09953468930 0.000003911143 -1046.09954056311 -0.000005873809 -1046.09954067126 -0.000000108147 -1046.09954071410 -0.000000042841 -1046.09954071457 -0.000000000475 -1046.09954071460 -0.000000000032 -1046.09954071459 0.000000000009 -1046.09954071 17 1.041023705649e+03 -5.313160299996e+03 1.792852089496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221884 IEndB= 221884 NGot= 402653184 MDV= 402514763 LenX= 402514763 LenY= 402447758 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= 402652392 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= 640000000 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. 160 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.94D+02 3.62D+00. AX will form 160 AO Fock derivatives at one time. 160 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 4.48D+01 1.58D+00. 159 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.71D-02 5.66D-02. 155 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.10D-05 8.12D-04. 56 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 8.04D-10 3.11D-06. 4 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.49D-14 2.97D-08. 1 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.18D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 695 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.994 -0.587 208.811 -0.034 0.936 168.876 310.193 -0.172 307.577 -1.129 0.058 327.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5105.800S 2017-06-28T10:22:44.000+02:00 -76.40703 -18.68928 -9.90604 -9.90604 -9.90596 -9.89418 -9.89401 -9.89389 -9.89251 -9.89238 -9.88938 -9.88528 -9.88502 -9.88410 -9.88278 -9.88021 -9.88003 -9.87679 -6.38267 -4.59906 -4.59790 -4.59790 -0.82882 -0.73138 -0.72502 -0.71982 -0.71035 -0.68202 -0.66716 -0.65522 -0.63215 -0.59412 -0.57262 -0.56627 -0.53328 -0.51953 -0.51844 -0.51229 -0.50743 -0.47534 -0.42938 -0.42494 -0.42211 -0.41229 -0.39246 -0.39106 -0.38394 -0.38017 -0.37605 -0.37410 -0.36841 -0.36215 -0.35674 -0.34853 -0.34246 -0.33709 -0.32977 -0.31734 -0.31474 -0.31153 -0.30975 -0.30843 -0.29570 -0.29357 -0.29110 -0.28857 -0.28326 -0.28134 -0.27877 -0.27627 -0.27477 -0.27369 -0.27210 -0.26972 -0.25745 -0.18172 -0.18158 0.03363 0.05623 0.05661 0.06004 0.06620 0.07955 0.08123 0.09106 0.09232 0.10042 0.10551 0.10851 0.11715 0.12051 0.12501 0.12773 0.13848 0.14107 0.14310 0.14863 0.15205 0.15421 0.15971 0.16092 0.16328 0.16419 0.16614 0.17059 0.17449 0.17901 0.18077 0.18133 0.18463 0.18651 0.18835 0.19535 0.19599 0.19960 0.20130 0.20317 0.20946 0.21539 0.21838 0.22397 0.22535 0.22693 0.23661 0.24070 0.24421 0.24646 0.25119 0.25578 0.26116 0.27066 0.27589 0.27831 0.28140 0.28525 0.29303 0.29347 0.30212 0.30537 0.31000 0.31378 0.31581 0.31886 0.32608 0.32886 0.33428 0.34172 0.35518 0.36406 0.36574 0.36774 0.37117 0.37793 0.38448 0.39307 0.41501 0.41966 0.42166 0.42484 0.44191 0.45009 0.45797 0.47506 0.47915 0.48533 0.48851 0.49419 0.49836 0.50368 0.50763 0.52419 0.54402 0.56538 0.58673 0.59131 0.60810 0.64410 0.69823 0.70952 0.77099 0.78381 0.80284 0.80950 0.83196 0.84894 0.85701 0.87262 0.87715 0.88535 0.89485 0.92253 0.93181 0.95493 0.95653 0.96530 0.98351 0.98507 0.98656 0.99328 1.00602 1.00932 1.02202 1.03520 1.03972 1.04942 1.06331 1.06811 1.08376 1.08437 1.08647 1.09655 1.10113 1.10944 1.12825 1.13139 1.14079 1.15046 1.15724 1.16738 1.17611 1.17806 1.18278 1.19191 1.20397 1.21913 1.22095 1.23892 1.25590 1.25933 1.28006 1.32524 1.42562 1.42591 1.43724 1.53537 1.60429 4.84142 4.89609 4.89934 6.46151 22.49192 22.50694 22.51104 22.55640 22.58993 22.60149 22.60856 22.62746 22.64707 22.65401 22.65538 22.67187 22.67542 22.67677 22.68859 22.69247 41.56333 166.86319 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 P O 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 H H H H 1.054814 -0.702615 -0.744644 -0.721815 -0.720541 -0.333350 -0.362149 -0.308276 -0.307984 -0.382280 -0.337492 -0.337709 -0.371950 -0.353396 -0.692531 -0.692432 -0.356525 -0.696271 0.235927 0.256030 0.231638 0.250364 0.232490 0.249550 0.195162 0.247127 0.187366 0.192395 0.190126 0.243261 0.243097 0.190210 0.190556 0.199574 0.189217 0.195732 0.189475 0.195052 0.190315 0.187493 0.187417 0.190127 0.217398 0.208485 0.215767 0.217415 0.208734 0.215612 0.193912 0.195103 0.210625 0.209538 0.214859 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 P O C C C C C C C C C C C C C C C C 1.054814 -0.702615 -0.252687 -0.239814 -0.238501 0.108939 0.017612 0.125111 0.125323 0.007850 0.047457 0.046818 0.005858 0.024148 -0.050881 -0.050671 0.032489 -0.061249 0.00000 4.45660356e-02 -2.09925697e-02 -1.68573751e+00 2.39994383e+02 -5.87414996e-01 2.08811492e+02 -3.42080762e-02 9.36055148e-01 1.68875664e+02 -3.6999 -0.8574 -0.0446 -0.0008 5.7983 9.9247 15.1466 23.0856 26.7806 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 15.0742 23.0035 26.7106 44.0984 47.3334 50.2249 61.3929 64.5715 80.0608 88.8234 90.9743 105.7111 113.0643 121.1131 126.6389 135.2955 149.7805 156.7928 177.1521 195.4346 215.8806 226.3810 228.5835 236.5248 243.6039 246.8188 293.2317 302.1293 371.2210 392.7815 422.6391 425.9027 451.4443 483.7644 650.2352 694.0359 695.4103 724.1908 724.6895 730.1436 732.2354 743.5791 769.2526 779.7595 783.5981 841.6083 886.6065 888.0323 888.5117 889.7052 904.2513 918.8155 964.8251 983.7475 998.9135 1018.0963 1020.9930 1022.2369 1032.3713 1045.6516 1052.0544 1060.5301 1066.4067 1073.1653 1075.4977 1077.6053 1079.4881 1100.1529 1104.8917 1118.0186 1185.6274 1197.4113 1198.4351 1203.5546 1217.3092 1218.7116 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