Gaussian 09 GINC-KIMIK2073 CBGUSER 000183620 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:18,19,24,22,14,15,10,11,20,21,6,7,16,17,23,4,12,5,13,8,9,3,1,2/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:52OOO1C3C3CCC3C3CCC3C3CCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s2s5;s6;s7;s8;s9s12;s10;s11;s12;s13;s14;s15;s16;s17s20;s1;s2s3;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29146.inp" -scrdir="/scratch/" chk=000183620.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 000183620 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 16 16 16 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 24 24 24 8 22 9 23 23 5 6 8 7 9 10 25 26 11 27 28 12 13 14 29 30 15 31 32 13 16 17 18 33 34 19 35 36 20 37 21 38 39 40 41 42 43 44 21 45 46 47 48 49 24 50 51 52 1.3984 1.4515 1.4085 1.3924 1.2022 1.4379 1.5034 1.3841 1.5026 1.3824 1.5381 1.1089 1.1111 1.5363 1.1133 1.1099 1.4359 1.4337 1.5339 1.1072 1.109 1.5339 1.1093 1.1068 1.4159 1.4282 1.4283 1.5271 1.1073 1.1078 1.527 1.1076 1.1078 1.3732 1.0911 1.3732 1.0899 1.0954 1.0964 1.0961 1.0957 1.0958 1.0962 1.4252 1.0887 1.0888 1.0934 1.0934 1.0961 1.489 1.1024 1.1015 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 6 4 4 7 4 4 4 10 10 25 5 5 5 11 11 27 1 1 4 2 2 5 6 6 6 14 14 29 7 7 7 15 15 31 8 8 13 9 9 12 10 10 10 18 18 33 11 11 11 19 19 35 12 12 20 13 13 21 14 14 14 39 39 40 15 15 15 42 42 43 16 16 21 17 17 20 1 1 1 47 47 48 2 2 3 23 23 23 50 50 51 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 22 23 6 8 8 7 9 9 10 25 26 25 26 26 11 27 28 27 28 28 4 12 12 5 13 13 14 29 30 29 30 30 15 31 32 31 32 32 13 16 16 12 17 17 18 33 34 33 34 34 19 35 36 35 36 36 20 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 45 45 20 46 46 47 48 49 48 49 49 3 24 24 50 51 52 51 52 52 113.5103 120.5851 121.1528 118.9945 119.8422 121.1818 117.9377 120.8798 110.5904 110.5728 109.9505 110.5089 109.1557 105.9512 111.5171 109.1255 111.2103 110.5815 109.6617 104.5271 118.9459 117.6802 123.2264 121.4468 114.2793 124.0919 111.4625 110.1722 109.205 110.1947 110.1227 105.5107 111.4138 109.69 109.7175 110.2057 110.1313 105.5152 118.0092 122.7923 119.1877 117.6914 122.8435 119.4649 111.5228 110.0252 109.8523 109.6963 109.6606 105.9294 111.6145 109.9622 109.944 109.7641 109.6794 105.7069 120.3206 118.0987 121.5684 120.1859 118.1816 121.6324 111.2613 111.5264 111.6222 107.4593 107.5058 107.237 111.1978 111.6689 111.5776 107.4901 107.3931 107.2819 120.4124 120.8332 118.7534 120.4022 120.8388 118.758 110.0446 110.6307 102.0798 111.1144 111.2807 111.3595 122.9169 107.2066 129.8755 112.5933 110.7068 110.6022 107.9315 107.5591 107.2343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 8 8 8 23 23 9 9 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 4 9 9 9 4 4 7 7 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 4 4 2 2 5 5 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 16 16 8 8 13 13 9 9 12 12 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 37 37 13 13 38 38 16 16 45 45 2 2 2 3 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 23 8 8 22 22 22 9 9 23 23 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 4 12 47 48 49 5 13 3 24 7 9 7 9 10 25 26 10 25 26 1 12 1 12 11 27 28 11 27 28 2 13 2 13 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 13 16 13 16 12 17 12 17 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 19 35 36 9 17 9 17 20 37 20 37 21 38 21 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 21 45 21 45 20 46 20 46 17 46 17 46 50 51 52 50 51 52 99.6123 -84.6572 -63.4852 59.6829 178.2744 74.1034 -110.6084 -2.0037 178.3452 -1.0318 179.2784 -179.8475 0.4627 -86.425 36.3105 152.9594 92.3808 -144.8837 -28.2348 177.0693 1.5896 -1.7622 -177.2419 -111.3402 126.2026 11.4083 68.3405 -54.1167 -168.911 172.9724 -1.8401 -6.7185 178.4691 175.9152 53.2582 -62.1874 53.1425 -69.5145 175.0399 -62.9965 174.3464 58.9009 -178.3018 -55.9997 59.4714 -56.6848 65.6173 -178.9116 58.0675 -179.6304 -64.1593 -177.8127 0.9736 -2.2795 176.5068 -174.0105 6.1494 1.1353 -178.7049 179.8341 -58.2046 58.0374 -57.5218 64.4396 -179.3185 58.4691 -179.5695 -63.3276 179.7526 57.6869 -58.302 57.7482 -64.3174 179.6936 -58.2597 179.6747 63.6858 0.9007 -179.2536 -177.9307 1.9151 179.7522 -1.5073 -1.4752 177.2653 178.7826 -1.2882 -1.0548 178.8743 -179.9183 -59.9473 59.9868 57.9307 177.9017 -62.1643 -58.0107 61.9603 -178.1057 -179.6956 -59.6324 60.4262 -57.516 62.5473 -177.3942 58.2065 178.2698 -61.6717 0.1494 179.7818 -178.5465 1.0859 -0.2799 -179.9203 179.7935 0.1531 0.7422 -179.6101 -178.8978 0.7499 -3.0651 -123.9823 117.3009 177.3166 56.3994 -62.3174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 283 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17490 LenP2D= 53490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.36D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00202 0.00272 0.00310 0.00320 0.00387 0.00407 0.00423 0.00648 0.01014 0.01447 0.01582 0.01702 0.01712 0.01735 0.01767 0.01878 0.01936 0.01947 0.01980 0.02017 0.02080 0.02099 0.02111 0.02171 0.02268 0.02582 0.03087 0.03475 0.03484 0.03506 0.03517 0.04167 0.04185 0.04384 0.04774 0.04796 0.04821 0.04834 0.05443 0.05485 0.05486 0.05517 0.05561 0.05620 0.07282 0.07711 0.08282 0.08331 0.08360 0.08417 0.09258 0.09329 0.10078 0.10553 0.12145 0.12164 0.12217 0.12239 0.12753 0.12819 0.15505 0.15872 0.15994 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16012 0.16020 0.16103 0.16203 0.16464 0.16619 0.20548 0.21573 0.21908 0.21921 0.21999 0.22075 0.22478 0.22590 0.23596 0.24385 0.24552 0.24933 0.24992 0.24993 0.25104 0.25123 0.25701 0.27486 0.28740 0.28984 0.29165 0.29207 0.29710 0.29867 0.31289 0.31600 0.32215 0.32459 0.32654 0.32675 0.32714 0.32775 0.32833 0.32846 0.32873 0.32899 0.32915 0.32952 0.33213 0.33450 0.33451 0.33509 0.33827 0.34091 0.34113 0.34134 0.34140 0.34187 0.34214 0.34368 0.34426 0.34735 0.34816 0.34929 0.34958 0.35455 0.36551 0.38591 0.38857 0.38995 0.39461 0.39757 0.41160 0.41737 0.42952 0.45493 0.45961 0.48427 0.48601 0.48979 0.52266 0.77148 0.94894 RFO step: Lambda=-4.13816466D-07. 1 2 3 0.00119730 0.00000158 0.00000000 0.00000090 0.00000011 0.00000011 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 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 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 2.69266 2.79189 2.72553 2.68379 2.35238 2.73504 2.87432 2.65371 2.87450 2.64323 2.93987 2.09057 2.08730 2.93787 2.08720 2.08739 2.71560 2.70357 2.91879 2.09579 2.09214 2.91942 2.09321 2.09632 2.73036 2.70758 2.70771 2.91785 2.09718 2.09634 2.91750 2.09656 2.09638 2.63888 2.06784 2.63900 2.06721 2.08929 2.09006 2.09055 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1.85575 1.96817 1.90575 1.90767 1.91196 1.91292 1.85386 2.10481 2.06809 2.10979 2.10314 2.07591 2.10412 1.94640 1.93528 1.93782 1.88234 1.88177 1.87750 1.94619 1.93676 1.93757 1.88180 1.88118 1.87756 2.09895 2.09562 2.08858 2.10056 2.09438 2.08820 1.93466 1.94066 1.84620 1.90298 1.91867 1.92025 2.15477 1.91825 2.21011 1.94477 1.90683 1.90718 1.92293 1.91024 1.87033 1.70865 -1.48843 -1.08849 1.03139 3.11561 1.47236 -1.73465 -0.04300 3.10930 -0.08611 3.10388 3.10130 0.00810 -1.52611 0.61046 2.67034 1.56945 -2.57717 -0.51729 3.11015 0.02657 0.01360 -3.06999 -1.59545 2.56734 0.53252 1.49677 -0.62362 -2.65844 3.05000 -0.02114 -0.04358 -3.11472 3.12464 0.98868 -1.03470 0.97337 -1.16259 3.09721 -1.05186 3.09537 1.07198 3.13016 -1.02448 1.00074 -1.01868 1.10986 3.13509 0.99156 3.12011 -1.13785 -3.13196 -0.00325 -0.04787 3.08084 -3.07355 0.07864 -0.00029 -3.13129 3.13170 -1.01971 1.00405 -1.01425 1.11753 3.14129 1.02119 -3.13022 -1.10646 3.13506 1.00532 -1.01578 1.01433 -1.11541 -3.13652 -1.01873 3.13471 1.11361 0.03382 -3.11793 -3.09534 0.03609 3.12682 -0.04835 -0.02773 3.08029 3.11339 -0.03213 -0.01746 3.12021 -3.13764 -1.03965 1.04655 1.01558 3.11357 -1.08342 -1.01382 1.08417 -3.11282 -3.14115 -1.04297 1.04410 -1.01491 1.08326 -3.11285 1.01265 3.11083 -1.08529 0.00027 3.13283 -3.10693 0.02563 -0.01015 -3.14101 3.13543 0.00457 0.01908 -3.13321 -3.11352 0.01738 -0.11065 -2.23948 2.00249 3.04208 0.91324 -1.12796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000033 0.008826 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.153584e-06 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 24 24 24 8 22 9 23 23 5 6 8 7 9 10 25 26 11 27 28 12 13 14 29 30 15 31 32 13 16 17 18 33 34 19 35 36 20 37 21 38 39 40 41 42 43 44 21 45 46 47 48 49 24 50 51 52 1.4249 1.4774 1.4423 1.4202 1.2448 1.4473 1.521 1.4043 1.5211 1.3987 1.5557 1.1063 1.1046 1.5547 1.1045 1.1046 1.437 1.4307 1.5446 1.109 1.1071 1.5449 1.1077 1.1093 1.4448 1.4328 1.4329 1.5441 1.1098 1.1093 1.5439 1.1095 1.1094 1.3964 1.0943 1.3965 1.0939 1.1056 1.106 1.1063 1.1055 1.1062 1.1063 1.4307 1.0954 1.0955 1.108 1.107 1.101 1.5134 1.0991 1.1032 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 9 5 5 6 4 4 7 4 4 4 10 10 25 5 5 5 11 11 27 1 1 4 2 2 5 6 6 6 14 14 29 7 7 7 15 15 31 8 8 13 9 9 12 10 10 10 18 18 33 11 11 11 19 19 35 12 12 20 13 13 21 14 14 14 39 39 40 15 15 15 42 42 43 16 16 21 17 17 20 1 1 1 47 47 48 2 2 3 23 23 23 50 50 51 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 22 23 6 8 8 7 9 9 10 25 26 25 26 26 11 27 28 27 28 28 4 12 12 5 13 13 14 29 30 29 30 30 15 31 32 31 32 32 13 16 16 12 17 17 18 33 34 33 34 34 19 35 36 35 36 36 20 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 45 45 20 46 46 47 48 49 48 49 49 3 24 24 50 51 52 51 52 52 113.8209 119.039 121.2447 119.1027 119.6005 121.1672 118.3729 120.402 112.0625 110.8144 109.6653 109.328 107.7093 107.0894 112.4643 110.1449 110.1586 108.7521 109.082 106.0214 119.1431 118.2152 122.5613 119.6751 116.4627 123.7488 112.6108 109.7363 108.4367 109.6078 109.7829 106.474 112.5812 108.9388 109.4652 109.7389 109.4806 106.4477 118.433 122.4776 119.0854 117.7279 123.0944 119.175 112.677 109.3874 109.1412 109.5783 109.5311 106.3248 112.7626 109.2007 109.3058 109.5442 109.6005 106.2143 120.5934 118.4872 120.891 120.4983 118.9445 120.5568 111.5197 110.8834 111.0312 107.8491 107.8172 107.5728 111.5056 110.9666 111.0204 107.8184 107.7826 107.5766 120.2605 120.0795 119.658 120.3537 120.0072 119.6362 110.8507 111.1881 105.7787 109.0356 109.9304 110.0221 123.4687 109.906 126.6222 111.4291 109.2525 109.2719 110.1708 109.4462 107.1698 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 22 22 8 8 8 23 23 9 9 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 4 9 9 9 4 4 7 7 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 4 4 2 2 5 5 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 16 16 8 8 13 13 9 9 12 12 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 37 37 13 13 38 38 16 16 45 45 2 2 2 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 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 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 8 8 22 22 22 9 9 23 23 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 4 12 47 48 49 5 13 3 24 7 9 7 9 10 25 26 10 25 26 1 12 1 12 11 27 28 11 27 28 2 13 2 13 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 13 16 13 16 12 17 12 17 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 19 35 36 9 17 9 17 20 37 20 37 21 38 21 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 21 45 21 45 20 46 20 46 17 46 17 46 50 51 52 50 51 97.8664 -85.3096 -62.3964 59.0672 178.4814 84.4992 -99.2265 -2.467 178.1386 -4.9107 177.8456 177.7254 0.4818 -87.4101 35.0108 153.0261 89.9408 -147.6383 -29.6229 178.1899 1.5105 0.7819 -175.8974 -91.4436 147.075 30.4702 85.7444 -35.7369 -152.3417 174.7659 -1.2223 -2.4996 -178.4879 178.9869 56.6004 -59.3237 55.7246 -66.662 177.414 -60.3096 177.3039 61.3799 179.2997 -58.7346 57.2905 -58.4281 63.5375 179.5627 56.7768 178.7425 -65.2323 -179.4535 -0.1819 -2.7448 176.5268 -176.1255 4.4837 -0.0188 -179.4097 179.3829 -58.4735 57.4748 -58.1582 63.9854 179.9337 58.4605 -179.3959 -63.4476 179.5764 57.5518 -58.252 58.0647 -63.9598 -179.7636 -58.4232 179.5523 63.7485 1.9464 -178.638 -177.3504 2.0651 179.1435 -2.7793 -1.5895 176.4877 178.3854 -1.8466 -0.9971 178.7709 -179.7712 -59.567 59.9645 58.193 178.3972 -62.0713 -58.0838 62.1204 -178.3481 -179.9284 -59.7159 59.8681 -58.0977 62.1148 -178.3011 58.066 178.2785 -62.1375 0.019 179.5016 -178.0116 1.471 -0.5825 -179.9613 179.6534 0.2746 1.0905 -179.5284 -178.3943 0.9868 -6.3615 -128.3298 114.7098 174.268 52.2996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:18,19,24,22,14,15,10,11,20,21,6,7,16,17,23,4,12,5,13,8,9,3,1,2/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:52OOO1C3C3CCC3C3CCC3C3CCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s2s5;s6;s7;s8;s9s12;s10;s11;s12;s13;s14;s15;s16;s17s20;s1;s2s3;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2134029 0.2099284 0.1281693 -9.94613 -9.93913 -9.91248 -9.91206 -9.91024 -9.90969 -9.90767 -9.90118 -9.90076 -9.90022 -9.89976 -9.89082 -9.89019 -9.88725 -9.88530 -9.88343 -9.88222 -9.87592 -9.87108 -1.03625 -0.96265 -0.96094 -0.80081 -0.76595 -0.72749 -0.72252 -0.71104 -0.69086 -0.68672 -0.67447 -0.64874 -0.63987 -0.62108 -0.58674 -0.57736 -0.56096 -0.54041 -0.53331 -0.51751 -0.51342 -0.49630 -0.48289 -0.45467 -0.45082 -0.44308 -0.42828 -0.41965 -0.41767 -0.41092 -0.40704 -0.40395 -0.39520 -0.39360 -0.38509 -0.37844 -0.37455 -0.37026 -0.36447 -0.36384 -0.35586 -0.35279 -0.35079 -0.34200 -0.33270 -0.33002 -0.32525 -0.31380 -0.30921 -0.30548 -0.29680 -0.29627 -0.29318 -0.29068 -0.28500 -0.27839 -0.27548 -0.27121 -0.26575 -0.25833 -0.24456 -0.23506 -0.21829 -0.21287 -0.18378 -0.06494 -0.04197 -0.03508 0.00049 0.04852 0.05486 0.06463 0.08407 0.08759 0.08992 0.09922 0.11176 0.11279 0.11454 0.12008 0.12252 0.12712 0.12903 0.13749 0.13885 0.14205 0.14512 0.14756 0.15303 0.15608 0.15906 0.16013 0.16189 0.16759 0.17100 0.17321 0.17811 0.18404 0.18514 0.19018 0.19210 0.19454 0.20059 0.20152 0.21124 0.21280 0.21634 0.21772 0.22078 0.22662 0.22955 0.23886 0.24087 0.24763 0.25368 0.25858 0.26448 0.26527 0.26608 0.27272 0.27815 0.28043 0.28151 0.28741 0.29591 0.29944 0.30254 0.30833 0.31096 0.31581 0.32072 0.32417 0.33520 0.33582 0.34168 0.34637 0.35140 0.35461 0.35963 0.36354 0.37240 0.37912 0.38306 0.38769 0.39483 0.39628 0.39956 0.40662 0.41912 0.42061 0.42655 0.43826 0.44164 0.44479 0.45290 0.45668 0.46270 0.46602 0.47752 0.49480 0.49808 0.50533 0.50741 0.51529 0.52069 0.53600 0.54633 0.55086 0.56002 0.56521 0.57879 0.58371 0.59668 0.60343 0.61195 0.61913 0.64078 0.64713 0.65749 0.66317 0.67274 0.70708 0.71820 0.72805 0.73914 0.75808 0.78221 0.80294 0.83045 0.84389 0.85747 0.87017 0.87426 0.88633 0.89075 0.90377 0.91690 0.91973 0.94615 0.94914 0.95880 0.96434 0.97513 0.98744 0.99043 1.00589 1.01196 1.02706 1.03384 1.04112 1.05128 1.06021 1.07568 1.07971 1.08424 1.09051 1.10169 1.10372 1.11466 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0.04515 -0.19642 0.71434 -0.38017 0.11854 0.56148 -0.06885 0.37147 0.08750 -0.03386 -0.33266 0.02212 -0.30940 0.19656 -0.46271 -0.57646 -0.35054 0.37046 0.09146 -0.47627 -0.00864 0.85914 0.98931 0.09481 0.01940 -0.76335 0.67976 -0.14862 -1.00356 0.43493 0.02845 -0.45440 0.19941 -0.07288 -0.07344 -0.13859 -0.10381 0.25555 -0.32469 0.15446 0.31685 -0.01749 -0.02515 -0.22000 -0.00002 -0.13218 0.14402 -0.08918 0.01332 -0.06557 0.15364 -0.03492 -0.16235 -0.21539 -0.17905 0.07409 -0.01846 -0.09880 0.01313 0.00246 -0.00496 -0.00710 -0.01570 -0.11701 0.03883 0.02968 0.01745 -0.01663 0.00715 -0.00311 0.00964 -0.00984 0.00221 -0.00239 -0.01161 -0.01829 0.00451 -0.02171 0.01966 -0.00211 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.0696 0.8422 -2.6866 2.8164 -133.7227 -128.3124 -151.8874 2.2059 1.0713 5.7130 4.2514 9.6618 -13.9132 2.2059 1.0713 5.7130 135.7652 35.8887 -8.6680 58.5836 -0.0679 6.7691 22.7946 -23.8190 -13.8626 7.6457 -5359.9806 -5079.5567 -1394.6286 3.9651 163.6723 79.1237 287.2934 160.5269 113.9926 -1772.1775 -1219.2706 -1139.0323 74.7415 52.2205 25.5037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:18,19,24,22,14,15,10,11,20,21,6,7,16,17,23,4,12,5,13,8,9,3,1,2/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:52OOO1C3C3CCC3C3CCC3C3CCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s2s5;s6;s7;s8;s9s12;s10;s11;s12;s13;s14;s15;s16;s17s20;s1;s2s3;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2102110 0.1945161 0.1273441 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= 287 287 287 288 288 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17400 LenP2D= 52950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 287 287 287 287 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1040.79290117148 -1040.85882280505 -0.065921633577 -1041.13596532063 -0.277142515578 -1040.04565204127 1.090313279364 -1041.21230844867 -1.166656407403 -1041.31863386627 -0.106325417603 -1041.32153867093 -0.002904804652 -1041.32178463465 -0.000245963726 -1041.32184305651 -0.000058421854 -1041.32185320562 -0.000010149117 -1041.32200377751 -0.000150571887 -1041.32201067738 -0.000006899870 -1041.32200663500 0.000004042383 -1041.32201136621 -0.000004731213 -1041.32201152845 -0.000000162242 -1041.32201153028 -0.000000001824 -1041.32201153043 -0.000000000151 -1041.32201153042 0.000000000009 -1041.32201153053 -0.000000000111 -1041.32201153 19 1.037111623491e+03 -6.669885759845e+03 2.469191306453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 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. -2.73896238e-02 3.31358251e-01 -1.05699142e+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 8 8 8 6 6 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 -0.001900590 -0.006240483 0.010764321 0.003969762 0.003451888 -0.013750780 -0.024049607 -0.020506658 0.061239273 -0.002520588 0.006941898 -0.004052785 -0.005370245 -0.007391908 0.004023481 -0.001226495 -0.003250287 -0.008010965 -0.005068118 0.001313335 0.008714039 0.012901452 0.001142417 0.003890157 0.014389989 -0.009134636 -0.002134064 -0.001702562 -0.002761965 0.000644451 -0.000624742 0.004004447 -0.000882387 -0.005293945 -0.010917088 0.000342424 -0.004442570 0.012741504 -0.001009012 -0.000540202 -0.000708688 0.000101378 -0.000887735 -0.000139809 0.000131930 -0.015142871 -0.009583002 -0.001865030 -0.012702972 0.012459004 0.001270083 -0.004349770 -0.002176841 0.002022933 -0.004193804 0.003880699 -0.001123274 0.015433590 0.003175507 0.000569957 0.014032592 -0.007023162 -0.000548536 -0.001724480 -0.011699380 0.005945888 0.021120549 0.021499994 -0.046087111 0.005525392 0.020768954 -0.001690205 -0.000122686 -0.001262294 0.002107157 -0.000318395 0.002362480 0.004134955 -0.000352545 -0.000178097 -0.005042271 0.004041755 0.002199152 -0.002229471 -0.001242982 0.001517082 -0.000195054 -0.000594546 -0.000063915 -0.001674928 -0.002651192 0.000078828 0.000378284 -0.001775537 -0.001083108 -0.000812303 -0.000091147 0.001767820 -0.000654709 0.001089422 -0.000706126 -0.000725055 0.001291576 0.000164644 0.001123161 -0.000402508 -0.001281417 -0.000079620 0.000788812 -0.002351245 0.000789508 0.001703703 0.002386816 0.000073316 -0.006719202 -0.002557864 0.000717525 0.004181903 -0.004389463 0.001978135 0.000336872 0.005802059 0.003208296 -0.005140112 0.004764511 -0.000048127 0.006108481 0.003331757 -0.000210595 -0.000827752 -0.004189603 -0.005067503 0.003120391 -0.003605266 -0.000117881 0.003899712 0.002665779 0.000395245 -0.004856815 0.001857511 -0.008388688 0.006095264 0.000653571 -0.006742612 0.000393027 -0.004928419 -0.008523710 -0.001225055 -0.003547714 0.001409097 -0.000392238 0.000120892 0.003225487 -0.001970236 0.000625891 0.002466193 0.061239273 0.008751752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1041.33630995625 -1041.33637580569 -0.000065849441 -1041.33637568100 0.000000124685 -1041.33649361347 -0.000117932466 -1041.33649718740 -0.000003573933 -1041.33649261022 0.000004577182 -1041.33649943263 -0.000006822410 -1041.33649958910 -0.000000156473 -1041.33649958943 -0.000000000326 -1041.33649958957 -0.000000000141 -1041.33649958966 -0.000000000088 -1041.33649959 11 1.035997780085e+03 -6.604094543680e+03 2.436998874906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.811345 -18.775033 -18.765634 -10.037184 -9.959058 -9.952693 -9.944177 -9.919171 -9.918693 -9.916723 -9.914952 -9.913498 -9.905993 -9.905467 -9.905049 -9.903826 -9.896578 -9.893717 -9.891327 -9.890754 -9.886396 -9.884621 -9.881437 -9.876097 -1.012026 -0.949259 -0.941174 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0.209639 0.212918 0.217569 0.223995 0.225002 0.231702 0.235183 0.244449 0.247198 0.250510 0.251863 0.257632 0.263173 0.268174 0.271593 0.275454 0.280365 0.281233 0.286877 0.291065 0.294481 0.302430 0.307989 0.310016 0.313485 0.318283 0.327965 0.331603 0.336218 0.340599 0.343819 0.348100 0.351886 0.357986 0.361089 0.373619 0.377359 0.381128 0.384759 0.388543 0.395436 0.397317 0.407502 0.415654 0.420769 0.426482 0.433816 0.436294 0.445607 0.447605 0.453752 0.457713 0.468043 0.474843 0.490036 0.494068 0.498776 0.506405 0.507332 0.521861 0.530122 0.542221 0.549502 0.556438 0.561793 0.566885 0.590621 0.603481 0.606148 0.614181 0.628807 0.634795 0.644495 0.656202 0.673216 0.690300 0.705384 0.718599 0.728248 0.748620 0.766575 0.789624 0.824962 0.839115 0.851350 0.862730 0.872411 0.884295 0.885636 0.901567 0.909114 0.912755 0.941401 0.943483 0.951951 0.955147 0.972844 0.973787 0.985828 0.997330 1.002326 1.014884 1.023272 1.028827 1.043010 1.054543 1.062140 1.065713 1.077009 1.082822 1.098273 1.102524 1.109641 1.120985 1.122847 1.130805 1.141978 1.146643 1.155264 1.167153 1.171055 1.173825 1.193588 1.201173 1.219615 1.226201 1.240407 1.248698 1.258367 1.270629 1.292376 1.302829 1.317230 1.338311 1.345701 1.409373 1.468073 1.494212 1.525395 1.688520 1.754615 1.797168 22.311111 22.373673 22.481275 22.525593 22.535239 22.545919 22.577516 22.599701 22.613076 22.617548 22.632938 22.636260 22.672678 22.676980 22.680372 22.698828 22.704572 22.726237 22.770754 22.787035 22.853338 41.531835 41.552916 41.576034 29.115115 29.117449 29.116613 15.958105 15.953806 15.954046 15.958522 15.952176 15.953560 15.952228 15.953597 15.955014 15.955374 15.955438 15.954462 15.954187 15.955911 15.956185 15.958949 15.957848 15.958904 15.957908 15.957633 15.957636 2.497514 2.495614 2.805012 1.560652 1.479437 1.450351 1.429332 1.543727 1.513730 1.580934 1.502146 1.563448 1.505039 1.655868 1.510511 1.464303 1.752794 1.523503 1.541339 1.235974 1.256470 1.545319 1.213887 1.490446 1.544178 1.586835 1.201209 1.083374 1.805835 0.962476 1.264252 1.173624 1.343795 1.184911 1.100864 1.188159 1.171910 1.234686 1.366856 1.371386 1.282727 1.100009 1.167698 1.433066 1.530108 1.238099 1.280572 1.373550 1.609996 1.142569 1.246935 1.425984 1.274376 1.339041 1.420299 1.107350 1.484691 1.071108 1.395485 2.166725 1.481593 2.313829 2.206309 1.316595 1.467806 1.514106 2.236247 1.497129 1.616085 1.804217 1.681281 1.976750 1.157298 1.102497 1.044370 1.185256 1.690499 1.078298 1.171565 1.144090 1.112647 1.195211 1.076620 1.398810 1.604890 1.343014 1.297172 1.146850 1.113099 1.188766 1.241901 1.254884 1.212527 1.112430 1.282598 1.028048 1.243758 1.327044 1.152273 1.169728 1.160211 1.356055 1.404165 1.401587 1.198535 1.327479 1.427629 1.277417 1.406040 1.312008 1.308256 1.619689 1.211907 1.557547 1.412656 1.396116 1.452998 1.672259 1.484426 1.375970 1.543583 1.313247 1.399038 1.559959 1.427208 1.252870 1.746391 1.639012 1.940820 1.438672 1.607054 1.830061 1.540560 1.804957 1.869365 1.734710 1.437184 1.600706 1.725264 1.569474 1.919773 1.776510 1.614811 2.074431 1.876062 1.637130 1.956248 1.631866 1.988168 2.183598 1.825817 2.088899 2.319229 1.982851 2.141100 2.149013 2.187298 2.387183 2.511773 2.141512 2.368965 2.275768 2.275099 2.025517 2.333872 1.811265 1.873807 2.343737 1.884726 2.087245 2.028359 2.268353 2.186914 2.172075 1.908840 2.120178 2.480300 2.083276 3.153747 1.846614 2.332935 2.537730 2.474486 2.439393 2.480411 2.452886 2.455431 2.399644 2.272489 2.821962 2.758258 2.939696 2.789960 2.685643 2.799601 2.753785 2.789987 2.851188 2.897474 3.087199 2.760735 2.875865 2.856286 2.845900 2.913172 2.876209 2.748561 2.764501 2.799079 2.816919 2.792861 2.645632 2.655476 2.624339 2.638379 2.588890 2.692972 2.629828 2.659184 2.695422 2.764406 2.969355 2.700162 2.665355 2.711985 2.678023 2.851875 2.648926 2.739886 2.923818 2.687587 2.616034 2.665524 2.702295 2.883605 3.009546 3.020397 2.861388 2.994647 3.028173 2.977111 2.773502 2.906769 2.915201 2.934760 5.133499 5.365916 5.437645 57.408439 57.405945 57.408370 57.391577 57.414871 57.417235 57.398436 57.387879 57.412492 57.411172 57.403390 57.402900 57.382577 57.381021 57.391656 57.397323 57.383036 57.401812 57.404837 57.386515 57.392471 105.842889 105.843747 105.840193 1.035997780085D+03 PT10193.400S 2017-10-15T07:00:03.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85945 0.93652 0.91167 1.36834 1.03136 1.05199 0.45718 0.24702 0.27765 1.13229 0.85934 0.94172 0.90041 1.26511 1.03968 1.15577 0.45254 0.22077 0.32634 1.13245 0.85920 0.97419 0.83869 1.02756 1.26480 1.12069 0.33286 0.36923 0.25705 1.17433 0.81372 0.74803 0.44973 0.91983 0.90945 0.77968 -0.10231 -0.17441 0.21649 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85941 0.93979 0.91939 1.36330 1.02981 1.03249 0.46021 0.26704 0.27653 1.13237 0.85929 0.94640 0.90989 1.26309 1.04474 1.11824 0.45832 0.26008 0.30331 1.13254 0.85912 0.97849 0.85789 1.01725 1.24182 1.11473 0.35813 0.36348 0.27505 1.17437 0.81374 0.74701 0.47588 0.91083 0.90000 0.77595 -0.10528 -0.18581 0.21414 1.17436 0.81374 0.74916 0.45392 0.90903 0.90615 0.77344 -0.10557 -0.17917 0.19941 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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 O O O C C 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 -0.280298 -0.295738 -0.198495 0.279171 0.305538 -0.590988 -0.602575 -0.205770 -0.095774 -0.358063 -0.363855 0.339822 0.316760 -0.350077 -0.349768 -0.423438 -0.404369 -0.700180 -0.699700 -0.251734 -0.246595 -0.525808 0.235838 -0.757754 0.204088 0.222602 0.239229 0.218917 0.199592 0.226407 0.219709 0.197562 0.193125 0.198090 0.196511 0.198499 0.272810 0.254884 0.214414 0.215751 0.212438 0.217048 0.212972 0.211347 0.228485 0.227601 0.217055 0.230719 0.234606 0.259616 0.250847 0.248924 0.00000 -1.32868592e-01 3.88059696e-01 -1.13506615e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3377 0.9863 -2.8851 3.0676 -132.9143 -127.4476 -152.7170 1.5736 0.0708 7.4979 4.7787 10.2454 -15.0241 1.5736 0.0708 7.4979 126.7609 37.9737 -25.2584 54.2217 0.2094 5.5773 13.9553 -25.5019 -9.8294 7.6254 -5660.2515 -4821.7083 -1675.0261 -36.5010 42.6397 35.7832 265.5270 18.7112 53.3599 -1770.1385 -1321.1835 -1103.0773 56.3991 21.7325 7.6656 0 -1041.3364996 7.362E-9 5.425E-5 3.5528312,7.6171885,-11.1700198,1.1699576,0.0526392,5.5744759 C01 [X(C21H28O3)] -0.1328686 0.3880597 -1.1350662 @ 0.000044072 -0.000014229 0.000037758 -0.000067986 0.000249775 0.000166895 0.000079371 0.000109184 -0.000015230 0.000006733 -0.000224113 -0.000067306 0.000051250 0.000221417 0.000044510 -0.000001467 0.000022309 0.000026786 -0.000038820 -0.000029323 0.000066823 -0.000058839 0.000020884 0.000018363 -0.000024089 -0.000187152 -0.000089687 -0.000033360 0.000045407 -0.000088459 -0.000058833 0.000069322 0.000020715 0.000011851 0.000034159 0.000031831 -0.000020333 -0.000024691 -0.000004479 -0.000014765 -0.000021528 0.000074495 0.000021627 -0.000010096 -0.000071326 -0.000003278 -0.000044574 -0.000018053 -0.000000844 0.000021532 0.000013289 0.000032112 0.000020656 -0.000082031 0.000041173 -0.000056845 0.000056023 0.000002908 -0.000077620 -0.000005418 0.000031072 0.000096927 0.000004841 -0.000012409 0.000010501 -0.000029794 -0.000029998 -0.000170382 -0.000086264 0.000000613 -0.000110057 0.000113871 -0.000014298 -0.000016930 -0.000019485 0.000005167 0.000014871 0.000017245 0.000007053 -0.000017556 0.000001714 0.000008367 0.000003774 -0.000030659 0.000016339 -0.000001498 0.000025385 0.000018861 -0.000017807 0.000007901 0.000019508 0.000008535 0.000008185 -0.000003646 -0.000037154 -0.000014305 -0.000000606 0.000017161 -0.000017387 0.000003701 -0.000019014 -0.000022657 -0.000010610 0.000018815 0.000015887 -0.000014415 -0.000013232 0.000006179 -0.000020183 -0.000003452 -0.000008706 0.000003084 0.000021959 0.000000387 -0.000044230 -0.000027325 -0.000004408 0.000025374 -0.000044129 0.000018786 -0.000007071 0.000028973 0.000028572 -0.000040169 0.000033265 0.000006937 0.000033826 0.000029650 -0.000016370 -0.000026648 -0.000022782 -0.000034616 0.000038312 0.000005207 0.000000846 0.000032171 -0.000008825 0.000013461 -0.000038790 -0.000000290 -0.000020364 0.000057718 0.000003710 -0.000002483 0.000005916 -0.000020413 -0.000000428 0.000024550 0.000048948 -0.000031034 -0.000005930 0.000025800 0.000006877 -0.000031115 0.000038276 -0.000053616 300.2228999999998 AuxInfo=1/0/N:18,19,24,22,14,15,10,11,20,21,6,7,16,17,23,4,12,5,13,8,9,3,1,2/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:52OOO1C3C3CCC3C3CCC3C3CCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s2s5;s6;s7;s8;s9s12;s10;s11;s12;s13;s14;s15;s16;s17s20;s1;s2s3;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000183620 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:18,19,24,22,14,15,10,11,20,21,6,7,16,17,23,4,12,5,13,8,9,3,1,2/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:52OOO1C3C3CCC3C3CCC3C3CCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s2s5;s6;s7;s8;s9s12;s10;s11;s12;s13;s14;s15;s16;s17s20;s1;s2s3;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30063.inp" -scrdir="/scratch/" chk=000183620-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 000183620 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 16 16 16 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000070 0.117669 0.024042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.513313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2089.7614365255 296 688 296 89 89 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 52 52 52 1.00e+00 60 F C21H28O3 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 0 300.2228999999998 AuxInfo=1/0/N:18,19,24,22,14,15,10,11,20,21,6,7,16,17,23,4,12,5,13,8,9,3,1,2/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:52OOO1C3C3CCC3C3CCC3C3CCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s2s5;s6;s7;s8;s9s12;s10;s11;s12;s13;s14;s15;s16;s17s20;s1;s2s3;s23;s6;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2102110 0.1945161 0.1273441 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= 20100 NPrTT= 101164 LenC2= 17400 LenP2D= 52950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 286 287 287 287 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1040.82178894210 -1040.82344424843 -0.001655306327 -1041.09766192057 -0.274217672138 -1040.25733086947 0.840331051096 -1041.26823247140 -1.010901601924 -1041.32970538300 -0.061472911603 -1041.33598345743 -0.006278074429 -1041.33622950388 -0.000246046449 -1041.33626719437 -0.000037690491 -1041.33627422059 -0.000007026223 -1041.33641198724 -0.000137766647 -1041.33641849912 -0.000006511880 -1041.33641580084 0.000002698282 -1041.33641899790 -0.000003197064 -1041.33641908861 -0.000000090704 -1041.33641909091 -0.000000002304 -1041.33641909098 -0.000000000069 -1041.33641909094 0.000000000036 -1041.33641909103 -0.000000000089 -1041.33641909 19 1.035998389930e+03 -6.604095991463e+03 2.436999745916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 402653184 MDV= 402472187 LenX= 402472187 LenY= 402384130 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652364 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= 750000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 6.17D+02 1.47D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.00D+02 3.32D+00. 156 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 5.94D-01 5.36D-02. 156 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.39D-04 7.04D-04. 83 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 2.00D-08 1.94D-05. 4 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 2.51D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.45D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 714 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.370 -12.286 271.212 2.543 16.183 169.804 547.303 -21.753 478.922 3.104 33.433 289.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10596.400S 2017-10-15T07:44:27.000+02:00 -18.81132 -18.77503 -18.76563 -10.03717 -9.95905 -9.95268 -9.94418 -9.91916 -9.91867 -9.91671 -9.91494 -9.91350 -9.90599 -9.90546 -9.90504 -9.90382 -9.89657 -9.89371 -9.89132 -9.89074 -9.88639 -9.88462 -9.88143 -9.87610 -1.01202 -0.94926 -0.94117 -0.79581 -0.76027 -0.72197 -0.71831 -0.70567 -0.68775 -0.68436 -0.67081 -0.64487 -0.63827 -0.61864 -0.58466 -0.57645 -0.55852 -0.54042 -0.53283 -0.51625 -0.51163 -0.49555 -0.47784 -0.45324 -0.44590 -0.43896 -0.41906 -0.41657 -0.41533 -0.40982 -0.40303 -0.40116 -0.39205 -0.39098 -0.38317 -0.37735 -0.37229 -0.37004 -0.36439 -0.36140 -0.35567 -0.35211 -0.34977 -0.33889 -0.33125 -0.32809 -0.32356 -0.31495 -0.30856 -0.30298 -0.30130 -0.29751 -0.29453 -0.28816 -0.28220 -0.27899 -0.27789 -0.27217 -0.26592 -0.26281 -0.24371 -0.23205 -0.22025 -0.21312 -0.18531 -0.06971 -0.05149 -0.04081 -0.00392 0.03866 0.04744 0.05686 0.08116 0.08576 0.08717 0.09688 0.10490 0.10872 0.11251 0.11606 0.11990 0.12415 0.12862 0.13294 0.13367 0.14007 0.14145 0.14531 0.15015 0.15192 0.15331 0.15422 0.15902 0.16346 0.16951 0.17001 0.17242 0.17620 0.17971 0.18374 0.18627 0.19031 0.19285 0.19796 0.20416 0.20761 0.20965 0.21293 0.21758 0.22401 0.22502 0.23171 0.23519 0.24446 0.24722 0.25052 0.25186 0.25765 0.26319 0.26820 0.27162 0.27547 0.28037 0.28124 0.28690 0.29109 0.29449 0.30245 0.30800 0.31004 0.31349 0.31828 0.32799 0.33161 0.33623 0.34061 0.34384 0.34815 0.35190 0.35803 0.36110 0.37364 0.37738 0.38115 0.38479 0.38855 0.39551 0.39734 0.40753 0.41568 0.42080 0.42649 0.43382 0.43631 0.44564 0.44761 0.45378 0.45773 0.46807 0.47486 0.49005 0.49407 0.49878 0.50644 0.50734 0.52187 0.53013 0.54225 0.54951 0.55649 0.56182 0.56689 0.59063 0.60348 0.60617 0.61420 0.62882 0.63481 0.64450 0.65621 0.67323 0.69029 0.70538 0.71861 0.72828 0.74861 0.76659 0.78965 0.82496 0.83912 0.85136 0.86274 0.87242 0.88430 0.88565 0.90158 0.90915 0.91277 0.94140 0.94349 0.95196 0.95515 0.97284 0.97380 0.98589 0.99734 1.00232 1.01487 1.02331 1.02884 1.04302 1.05455 1.06213 1.06572 1.07701 1.08282 1.09827 1.10252 1.10964 1.12099 1.12286 1.13081 1.14197 1.14667 1.15529 1.16714 1.17106 1.17383 1.19359 1.20117 1.21963 1.22620 1.24041 1.24871 1.25838 1.27067 1.29237 1.30284 1.31724 1.33831 1.34571 1.40937 1.46806 1.49422 1.52540 1.68852 1.75461 1.79716 22.31112 22.37368 22.48129 22.52558 22.53524 22.54593 22.57753 22.59971 22.61308 22.61755 22.63294 22.63627 22.67268 22.67699 22.68038 22.69884 22.70458 22.72625 22.77077 22.78705 22.85335 41.53184 41.55293 41.57604 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 O O O C C 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 -0.280312 -0.295754 -0.198503 0.279127 0.305527 -0.590998 -0.602534 -0.205771 -0.095740 -0.358003 -0.363777 0.339915 0.317025 -0.350140 -0.349837 -0.423510 -0.404426 -0.700104 -0.699617 -0.251785 -0.246646 -0.525857 0.235923 -0.757809 0.204061 0.222587 0.239195 0.218910 0.199567 0.226395 0.219701 0.197535 0.193131 0.198091 0.196511 0.198511 0.272857 0.254829 0.214394 0.215728 0.212412 0.217023 0.212942 0.211316 0.228502 0.227600 0.217062 0.230722 0.234620 0.259616 0.250857 0.248932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.280312 -0.295754 -0.198503 0.279127 0.305527 -0.164351 -0.144429 -0.205771 -0.095740 0.067959 0.053459 0.339915 0.317025 0.041082 0.045185 -0.150653 -0.149598 -0.057570 -0.058336 -0.023283 -0.019046 0.156548 0.235923 0.001595 0.00000 -6.87818323e-02 4.19444597e-01 -1.12930390e+00 3.05370010e+02 -1.22860184e+01 2.71211986e+02 2.54301360e+00 1.61829615e+01 1.69803989e+02 -70.8735 -9.4100 -8.5102 -5.6711 -0.0011 -0.0008 -0.0003 22.5431 24.9768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -70.8676 22.3973 24.9328 27.6000 36.6234 45.9926 54.2488 62.8283 70.8384 74.4896 93.8131 106.7589 112.7265 118.4964 136.6273 142.6002 149.9885 183.5511 216.8635 220.2533 221.3057 234.9932 241.6236 263.9500 299.3593 309.3401 334.4512 337.7429 365.2549 375.5512 407.9910 436.1500 462.5554 479.5819 491.1624 511.8326 557.3744 566.0840 600.1995 627.1367 652.3513 654.4826 687.9998 724.2695 728.0700 730.4999 750.9927 778.7216 779.3642 800.0839 813.9317 833.6153 878.5261 886.7119 893.3494 902.5710 917.2880 933.4203 935.6035 968.2277 976.9092 992.2018 993.5163 1009.5802 1012.0133 1028.6440 1041.6050 1054.5231 1065.8429 1066.7073 1089.7471 1093.0635 1103.2825 1107.2234 1108.6711 1122.2680 1149.2445 1153.9466 1170.3253 1180.9937 1206.3538 1213.6758 1248.3975 1255.4358 1267.5543 1270.9145 1277.1370 1287.4687 1287.7192 1292.4694 1318.1663 1318.8092 1337.9336 1345.5466 1348.3672 1381.6394 1386.8908 1389.6851 1392.6911 1404.5082 1431.9851 1436.8992 1442.1793 1452.6487 1456.2464 1457.1170 1460.4162 1466.4671 1467.9568 1472.8391 1474.0263 1474.3179 1476.2325 1477.5656 1485.2920 1487.7938 1496.0784 1502.2008 1572.0447 1595.2775 1631.6603 1668.1843 2956.7070 2960.2109 2961.6896 2971.8355 2972.8440 2973.9971 2975.7400 2996.5467 3003.8178 3004.4661 3008.1892 3011.7234 3031.8372 3033.7643 3043.2315 3059.0639 3065.0460 3070.7448 3071.6284 3072.4282 3072.7285 3096.3964 3113.4490 3129.3358 3140.3294 3144.9846 3159.9454 3169.5509 1.0331 3.8872 3.9540 3.9156 7.1054 4.4889 4.2512 1.5291 2.2920 1.8452 2.9798 3.9980 2.3999 2.5022 3.5099 3.2741 1.0799 4.5561 2.1613 1.3693 1.1736 3.6006 3.9343 4.2351 4.0098 4.1235 4.4581 5.0310 2.4373 3.0586 3.5643 4.3091 4.2671 4.5630 4.4834 4.9041 3.4095 4.4015 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