Gaussian 09 GINC-KIMIK2077 CBGUSER 000210670 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.29789999999974 0 1 AuxInfo=1/0/N:26,11,12,9,10,21,22,23,24,17,18,19,20,14,16,25,7,13,8,15,5,6,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:51S1OONN2NC3C3CCCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s1s6s14;s4;s6;s6;s2s17;s2s18;s16;s16;s21;s22;s3s23s24;s3;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27489.inp" -scrdir="/scratch/" chk=000210670.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 000210670 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 26 15 19 20 25 26 5 8 16 13 15 17 18 8 9 13 10 11 27 28 12 29 30 12 31 32 33 34 14 15 35 36 21 22 19 37 38 20 39 40 41 42 43 44 23 45 24 46 25 47 25 48 49 50 51 1.6708 1.4443 1.4393 1.3747 1.4489 1.3707 1.4034 1.4388 1.3682 1.3529 1.4911 1.4903 1.4033 1.4831 1.4324 1.4842 1.5419 1.11 1.1099 1.5429 1.1118 1.1094 1.5371 1.1054 1.1079 1.1056 1.1077 1.488 1.5076 1.1143 1.1238 1.4106 1.4059 1.5357 1.1135 1.1186 1.5396 1.111 1.1151 1.1055 1.1043 1.1043 1.1136 1.3877 1.0907 1.3949 1.0995 1.4123 1.0891 1.4013 1.0861 1.0935 1.0939 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 25 5 5 8 4 15 15 17 8 8 9 4 4 7 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 5 5 7 13 13 13 15 15 35 1 1 6 4 4 21 6 6 6 19 19 37 6 6 6 20 20 39 2 2 2 17 17 41 2 2 2 18 18 43 16 16 23 16 16 24 21 21 25 22 22 25 3 3 23 3 3 3 49 49 50 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 20 26 8 16 16 13 17 18 18 9 13 13 7 10 10 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 7 14 14 15 35 36 35 36 36 6 14 14 21 22 22 19 37 38 37 38 38 20 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 23 45 45 24 46 46 25 47 47 25 48 48 23 24 24 49 50 51 50 51 51 112.6517 117.9023 110.9088 119.5305 129.5599 106.7658 122.5216 124.6048 112.1247 123.3798 106.1049 130.5092 106.4536 128.4163 125.1229 110.5766 109.6778 110.4993 110.0919 109.7447 106.1579 109.3307 109.8575 111.3902 109.7306 110.012 106.4792 112.1337 109.6805 109.2497 109.8658 109.5163 106.2179 111.9481 109.4902 109.387 109.9739 109.5126 106.3709 109.7631 123.7395 126.4965 113.8835 109.8027 108.1149 111.5216 108.5568 104.4678 121.0453 117.8195 120.942 120.1215 119.349 120.5188 109.2811 108.159 111.6712 110.7476 110.3021 106.6409 110.3173 111.504 107.8751 109.7007 109.9933 107.3846 110.1903 109.2738 102.4389 111.9523 112.1973 110.3591 110.8597 102.5356 109.1745 111.7828 111.8175 110.2733 119.7389 120.5681 119.6837 120.1454 119.8717 119.9716 119.159 121.509 119.3276 118.7838 119.6708 121.544 112.6262 125.7603 121.6133 110.3589 110.3699 101.6433 112.0859 110.9911 110.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 19 19 19 26 26 25 25 25 8 16 5 5 16 16 5 5 8 8 4 4 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 9 9 13 13 8 8 8 13 13 13 8 8 9 9 4 4 4 7 7 7 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 7 7 7 13 13 35 35 36 36 4 4 22 22 4 4 21 21 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 16 16 45 45 16 16 46 46 21 21 47 47 22 22 48 48 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 20 20 20 25 25 26 26 26 5 5 8 8 8 8 16 16 16 16 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 8 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 17 41 42 18 43 44 23 24 49 50 51 13 13 7 10 7 10 21 22 21 22 7 14 1 14 1 14 19 37 38 19 37 38 20 39 40 20 39 40 4 10 4 10 11 27 28 11 27 28 5 14 5 14 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 15 35 36 15 35 36 1 6 1 6 1 6 23 45 23 45 24 46 24 46 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 25 47 25 47 25 48 25 48 3 24 3 24 3 23 3 23 59.9165 -63.4884 179.4756 -57.9349 -177.3769 65.6786 178.2791 -1.5782 62.8547 -61.5881 -179.3325 -0.6408 179.0526 0.5719 -178.4842 -179.0821 1.8618 -147.3116 31.5069 32.3169 -148.8646 0.457 -179.8672 -8.9688 176.193 -178.2647 6.8971 -115.1775 124.1777 7.1362 55.3235 -65.3212 177.6372 116.6433 -5.5139 -123.1913 -53.6235 -175.7807 66.5419 -179.4586 -0.3628 -0.2697 178.8261 -13.4956 108.1016 -135.2043 167.5293 -70.8734 45.8207 -0.1126 -179.7772 178.9966 -0.668 163.3575 -76.1731 41.5614 -15.5357 104.9337 -137.3318 43.524 165.8741 -78.0803 -77.8286 44.5215 160.5671 165.6763 -71.9735 44.0721 45.3086 167.5368 -76.2632 -75.2383 46.9899 163.1899 167.9314 -69.8404 46.3596 -62.2349 175.8136 59.2647 175.5204 53.5689 -62.9801 59.2165 -62.735 -179.2839 21.5528 -104.3111 142.2869 -158.8268 75.3093 -38.0927 103.3666 -81.6333 -131.6813 43.3188 -17.1199 157.8802 -178.8123 2.3036 2.3832 -176.5009 179.2208 -2.006 -1.9656 176.8077 -57.176 64.6543 -170.6243 61.8752 -176.2945 -51.5731 179.693 -58.4767 66.2447 53.6007 167.3296 -68.4824 176.8145 -69.4566 54.7314 -65.2815 48.4473 172.6354 -1.1658 179.6069 177.7282 -1.4991 0.3373 179.9197 -178.4347 1.1477 179.6749 -0.4611 -1.0807 178.7833 -179.2756 0.8791 1.1502 -178.6951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 306 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 51 51 51 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= 22155 NPrTT= 111305 LenC2= 18705 LenP2D= 56935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.31D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00419 0.00546 0.00561 0.00603 0.00666 0.00899 0.01042 0.01064 0.01287 0.01333 0.01447 0.01647 0.01662 0.01837 0.01934 0.01985 0.02014 0.02059 0.02084 0.02102 0.02120 0.02138 0.02155 0.02331 0.02932 0.02999 0.03170 0.03202 0.03714 0.04134 0.04229 0.04364 0.04686 0.04833 0.05069 0.05099 0.05263 0.05524 0.05760 0.05900 0.06060 0.06207 0.06356 0.06468 0.06748 0.07433 0.08089 0.08110 0.08603 0.08902 0.08963 0.09028 0.09079 0.09178 0.09238 0.09924 0.10096 0.10597 0.10876 0.11143 0.11638 0.11817 0.12129 0.13316 0.13749 0.15799 0.15959 0.15994 0.16001 0.16006 0.16018 0.16289 0.16719 0.16994 0.18396 0.19456 0.21751 0.22018 0.22998 0.23180 0.23641 0.24316 0.24521 0.24822 0.24981 0.25039 0.25505 0.25753 0.26089 0.27324 0.27554 0.27680 0.27764 0.28137 0.29450 0.30051 0.31334 0.31475 0.31838 0.32052 0.32122 0.32241 0.32318 0.32413 0.32460 0.32593 0.32639 0.32670 0.32790 0.32821 0.32849 0.33075 0.33086 0.33091 0.33212 0.33269 0.33313 0.33465 0.33763 0.33854 0.34158 0.34374 0.34431 0.34851 0.34918 0.35259 0.35968 0.37021 0.38414 0.38760 0.39186 0.39884 0.40317 0.40787 0.41424 0.41800 0.43750 0.44283 0.44968 0.45485 0.47780 0.48391 0.49199 0.50522 0.55225 0.88402 RFO step: Lambda=-3.49680695D-08. 1 2 3 0.00161316 0.00000135 0.00000000 0.00000082 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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2.77990 2.65083 2.76831 2.65414 2.64272 2.70538 2.58589 2.59280 2.80756 2.81314 2.65375 2.85483 2.70635 2.84788 2.93212 2.09783 2.09039 2.93630 2.09736 2.09191 2.92805 2.09006 2.09499 2.09061 2.09388 2.86250 2.90740 2.09024 2.08023 2.68254 2.67235 2.91039 2.09305 2.08591 2.91849 2.07588 2.09444 2.09929 2.08265 2.08239 2.09785 2.65548 2.06522 2.66489 2.06524 2.67748 2.06724 2.67924 2.06709 2.09280 2.09287 2.07819 1.91631 2.05100 1.94280 2.06883 2.27033 1.82777 2.13201 2.19967 1.95120 2.15213 1.84468 2.28585 1.86378 2.23537 2.18270 1.92364 1.91480 1.92797 1.91043 1.93640 1.84917 1.90192 1.93208 1.94264 1.89727 1.92888 1.86048 1.94880 1.91396 1.91059 1.91939 1.90275 1.86647 1.94786 1.90371 1.90935 1.92506 1.90592 1.87026 1.94568 2.09502 2.24241 1.97852 1.90746 1.90910 1.93743 1.84985 1.87805 2.15423 2.07271 2.05625 2.11716 2.08202 2.08372 1.91627 1.89125 1.88772 1.91486 1.94423 1.90858 1.91512 1.94329 1.88772 1.88840 1.91050 1.91878 1.94277 1.91840 1.84310 1.91551 1.93100 1.91186 1.94823 1.84533 1.92702 1.92615 1.90756 1.90868 2.09815 2.10452 2.08015 2.10477 2.07220 2.10620 2.09933 2.11266 2.07106 2.09053 2.07775 2.11489 2.01451 2.17898 2.08968 1.94331 1.94326 1.83454 1.91311 1.91402 1.91412 1.01916 -1.10688 3.11559 -1.01258 -3.10753 1.11302 3.12866 -0.00757 1.07755 -1.06318 -3.13445 -0.01173 -3.10552 0.01129 -3.07639 3.09799 0.01030 -2.62220 0.49379 0.57761 -2.58959 0.00771 -3.12106 -0.00758 3.13290 -3.12071 0.01977 -2.13993 2.05213 -0.01514 0.97688 -1.11425 3.10167 2.14880 0.05866 -2.05133 -0.96685 -3.05698 1.11621 -3.11639 -0.02664 -0.00605 3.08371 -0.22823 1.87663 -2.37431 2.95321 -1.22511 0.80713 -0.00113 3.12628 3.10587 -0.04990 2.81324 -1.38426 0.68164 -0.26529 1.82039 -2.39689 0.77542 2.90736 -1.33322 -1.33206 0.79989 2.84249 2.91656 -1.23468 0.80792 0.81008 2.94150 -1.30110 -1.29709 0.83434 2.87492 2.94998 -1.20178 0.83880 -1.11980 3.04429 0.99338 3.03456 0.91547 -1.13544 0.99340 -1.12569 3.10658 1.73199 -0.43909 -2.49107 -1.39436 2.71774 0.66577 1.76153 -1.37900 -2.36692 0.77574 -0.33267 2.80998 3.13704 0.02490 0.02108 -3.09107 -3.12805 0.00865 -0.01156 3.12513 -1.00030 1.12743 -3.04395 1.07638 -3.07908 -0.96728 -3.09094 -0.96322 1.14859 0.98426 3.03100 -1.15253 3.10761 -1.12883 0.97082 -1.08477 0.96197 3.06163 -0.01468 -3.13799 3.09788 -0.02544 -0.00434 -3.13981 -3.14094 0.00678 -3.13789 -0.00137 -0.01415 3.12237 -3.13631 0.01086 -0.00098 -3.13699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.007952 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.346780e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 26 15 19 20 25 26 5 8 16 13 15 17 18 8 9 13 10 11 27 28 12 29 30 12 31 32 33 34 14 15 35 36 21 22 19 37 38 20 39 40 41 42 43 44 23 45 24 46 25 47 25 48 49 50 51 1.7286 1.4733 1.4711 1.4028 1.4649 1.4045 1.3985 1.4316 1.3684 1.3721 1.4857 1.4886 1.4043 1.5107 1.4321 1.507 1.5516 1.1101 1.1062 1.5538 1.1099 1.107 1.5494 1.106 1.1086 1.1063 1.108 1.5148 1.5385 1.1061 1.1008 1.4195 1.4142 1.5401 1.1076 1.1038 1.5444 1.0985 1.1083 1.1109 1.1021 1.1019 1.1101 1.4052 1.0928 1.4102 1.0929 1.4168 1.0939 1.4178 1.0939 1.1075 1.1075 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 25 5 5 8 4 15 15 17 8 8 9 4 4 7 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 5 5 7 13 13 13 15 15 35 1 1 6 4 4 21 6 6 6 19 19 37 6 6 6 20 20 39 2 2 2 17 17 41 2 2 2 18 18 43 16 16 23 16 16 24 21 21 25 22 22 25 3 3 23 3 3 3 49 49 50 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 20 26 8 16 16 13 17 18 18 9 13 13 7 10 10 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 7 14 14 15 35 36 35 36 36 6 14 14 21 22 22 19 37 38 37 38 38 20 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 23 45 45 24 46 46 25 47 47 25 48 48 23 24 24 49 50 51 50 51 51 109.7958 117.5134 111.3122 118.5257 130.093 104.7245 122.1535 126.0336 111.7951 123.3123 105.6956 130.9629 106.7852 128.0868 125.051 110.2151 109.7144 110.4593 109.4586 110.949 105.9517 108.9782 110.6992 111.3053 108.7041 110.5089 106.601 111.6516 109.6624 109.4717 109.9743 109.0191 106.9429 111.6053 109.0713 109.3988 110.2989 109.2008 107.1586 111.4781 120.0282 128.4887 113.359 109.2849 109.3832 111.0115 105.9884 107.6068 123.4285 118.7533 117.8182 121.3157 119.2856 119.3827 109.793 108.3608 108.1603 109.7165 111.3939 109.3513 109.7278 111.3392 108.1571 108.2055 109.4611 109.9363 111.3127 109.9162 105.5991 109.7496 110.6414 109.542 111.6232 105.7265 110.4108 110.3602 109.2994 109.3589 120.2162 120.5915 119.1709 120.5978 118.7259 120.6758 120.2862 121.0415 118.6643 119.7809 119.0432 121.1749 115.4252 124.8488 119.7253 111.3439 111.3405 105.1118 109.6123 109.6639 109.6721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 19 19 19 26 26 25 25 25 8 16 5 5 16 16 5 5 8 8 4 4 17 17 18 18 15 15 15 18 18 18 15 15 15 17 17 17 9 9 13 13 8 8 8 13 13 13 8 8 9 9 4 4 4 7 7 7 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 7 7 7 13 13 35 35 36 36 4 4 22 22 4 4 21 21 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 16 16 45 45 16 16 46 46 21 21 47 47 22 22 48 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 19 19 19 20 20 20 25 25 26 26 26 5 5 8 8 8 8 16 16 16 16 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 8 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 17 41 42 18 43 44 23 24 49 50 51 13 13 7 10 7 10 21 22 21 22 7 14 1 14 1 14 19 37 38 19 37 38 20 39 40 20 39 40 4 10 4 10 11 27 28 11 27 28 5 14 5 14 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 15 35 36 15 35 36 1 6 1 6 1 6 23 45 23 45 24 46 24 46 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 25 47 25 47 25 48 25 48 3 24 3 24 3 23 3 58.3945 -63.418 178.513 -58.0177 -178.0463 63.7747 179.2135 -0.481 61.7934 -60.861 -179.5378 -0.6648 -177.9448 0.645 -176.2595 177.5206 0.6162 -150.3542 28.1772 32.9589 -148.5097 0.4315 -178.8271 -0.4483 179.4879 -178.781 1.1551 -122.5744 117.609 -0.8353 55.9736 -63.843 177.7127 123.079 3.3148 -117.5743 -55.4008 -175.1651 63.9458 -178.5788 -1.5548 -0.3506 176.6733 -13.0725 107.5277 -136.0311 169.1866 -70.2132 46.228 -0.0555 179.1245 177.9836 -2.8365 161.2103 -79.2873 39.084 -15.1689 104.3335 -137.2952 44.439 166.5883 -76.3745 -76.3146 45.8348 162.8719 167.1107 -70.74 46.2971 46.4034 168.5252 -74.5593 -74.3306 47.7911 164.7067 169.0097 -68.8685 48.047 -64.1663 174.4212 56.9117 173.8638 52.4513 -65.0582 56.9108 -64.5017 177.9888 99.2587 -25.1367 -142.7062 -79.8598 155.7447 38.1752 100.9218 -79.0174 -135.6246 44.4361 -19.0656 160.9952 179.7359 1.4297 1.2059 -177.1003 -179.2237 0.5025 -0.6635 179.0627 -57.3132 64.5961 -174.4046 61.6732 -176.4176 -55.4182 -177.0986 -55.1894 65.81 56.3977 173.6622 -66.0342 178.0585 -64.677 55.6266 -62.1459 55.1186 175.4222 -0.8381 -179.7919 177.492 -1.4617 -0.246 -179.894 -179.9668 0.3851 -179.7911 -0.0798 -0.8128 178.8985 -179.6969 0.6208 -0.0566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.29789999999974 AuxInfo=1/0/N:26,11,12,9,10,21,22,23,24,17,18,19,20,14,16,25,7,13,8,15,5,6,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:51S1OONN2NC3C3CCCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s1s6s14;s4;s6;s6;s2s17;s2s18;s16;s16;s21;s22;s3s23s24;s3;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1990377 0.1450931 0.0925205 -14.00822 -9.96738 -9.96545 -9.95279 -9.95054 -9.94216 -9.94146 -9.94118 -9.93332 -9.92940 -9.92355 -9.91462 -9.91360 -9.91296 -9.91210 -9.91208 -9.90790 -9.90173 -9.90118 -9.89778 -9.89550 -7.61129 -5.63421 -5.62824 -5.62154 -0.98710 -0.96417 -0.95215 -0.88355 -0.80563 -0.76860 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -2.8507 -1.9136 -4.3469 5.5393 -158.1994 -143.4606 -168.8024 -10.4223 -10.4353 -6.1259 -1.3786 13.3603 -11.9816 -10.4223 -10.4353 -6.1259 -199.8986 -32.9716 -37.7649 -63.2144 38.9772 -86.4671 -85.1841 -10.7061 23.7057 18.8876 -8190.7186 -5878.3085 -1308.8143 -492.8286 -733.5496 -201.9274 480.0074 -730.3199 336.0021 -2093.8140 -1650.9611 -1267.3675 -80.1061 -133.7769 -127.1475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.29789999999974 AuxInfo=1/0/N:26,11,12,9,10,21,22,23,24,17,18,19,20,14,16,25,7,13,8,15,5,6,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:51S1OONN2NC3C3CCCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s1s6s14;s4;s6;s6;s2s17;s2s18;s16;s16;s21;s22;s3s23s24;s3;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2493898 0.1135638 0.0866071 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= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 111305 LenC2= 18492 LenP2D= 56081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.52D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 303 303 303 303 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1487.96891127300 -1488.04125416419 -0.072342891190 -1488.24677026287 -0.205516098672 -1488.22884482961 0.017925433256 -1488.32385300701 -0.095008177399 -1488.32887798669 -0.005024979680 -1488.32913048101 -0.000252494317 -1488.32928807906 -0.000157598049 -1488.32931052537 -0.000022446314 -1488.32947354214 -0.000163016769 -1488.32947913995 -0.000005597810 -1488.32947429145 0.000004848502 -1488.32948205006 -0.000007758614 -1488.32948227033 -0.000000220270 -1488.32948227627 -0.000000005941 -1488.32948227660 -0.000000000332 -1488.32948227656 0.000000000045 -1488.32948227661 -0.000000000050 -1488.32948228 18 1.482723203508e+03 -8.501893665354e+03 3.022707709841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12155527e+00 -7.52870540e-01 -1.71018599e+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 16 8 8 7 7 7 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 0.006913791 0.002714473 0.039779673 -0.003888507 0.016847454 -0.013870752 -0.012087203 0.000976822 0.001087809 -0.008081224 -0.014758515 0.002098056 0.017093831 0.020712436 -0.000130888 -0.010273574 0.008935563 -0.017955908 -0.009044690 0.011825864 -0.001609061 0.005909601 0.009746909 0.000832729 0.010721586 -0.006832998 0.001741084 -0.011813857 -0.004186665 -0.000415987 0.002862930 -0.005910472 0.004324134 -0.001779810 -0.004713047 -0.003130334 -0.021371838 -0.010494276 -0.004294189 0.011577268 -0.011647960 -0.002847565 0.009669955 -0.003193223 -0.001879977 0.014472566 -0.005103900 0.000714960 0.007433683 0.006050419 0.007645529 0.003987284 -0.007581980 -0.003839223 0.002104849 0.007394357 0.001177297 -0.005793176 -0.002670232 -0.006490226 0.005061749 -0.007877331 0.002880610 0.012582003 0.000296681 -0.002042714 0.000137354 0.001140202 -0.000645684 -0.002046070 0.005007425 -0.001525763 -0.005819814 -0.010184833 0.006610454 -0.012145699 -0.005236342 0.005086455 0.000782484 -0.001754192 0.000262350 0.000376842 -0.000817352 -0.001055507 0.000178071 -0.002705017 -0.001208360 -0.000088634 -0.000129023 0.001500233 0.000329623 -0.000700982 -0.000368525 -0.001186172 0.000740718 0.000079536 -0.000652264 -0.000125465 0.000478193 0.000807752 0.000759655 -0.000302835 -0.000486318 0.001657617 -0.000307884 -0.005566854 0.010361902 -0.006718677 -0.004737468 -0.001171298 -0.001162788 -0.002689297 -0.008860381 -0.008970499 -0.000168271 0.006358113 0.004302592 -0.003811790 0.000648033 0.001912362 0.001097944 -0.001729461 0.005334729 0.002436062 -0.001572655 0.007208585 0.000837655 -0.007249492 -0.000797154 0.011752770 -0.001915747 -0.001182167 0.000426020 -0.000589024 0.000616150 -0.007122141 -0.005586932 0.001669813 -0.002830418 0.000208820 0.000689386 -0.000549993 0.004308440 -0.002669204 0.002039720 0.003137675 -0.008490306 0.003221937 0.008404811 0.000285121 -0.000780248 0.007064407 -0.004405665 0.039779673 0.007210215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1488.35245154734 -1488.35246579086 -0.000014243528 -1488.35246571792 0.000000072943 -1488.35246585636 -0.000000138438 -1488.35246588953 -0.000000033176 -1488.35246589578 -0.000000006243 -1488.35246589616 -0.000000000379 -1488.35246589607 0.000000000083 -1488.35246589615 -0.000000000080 -1488.35246590 9 1.481926612472e+03 -8.428351207964e+03 2.986349728605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.938143 -9.932167 -9.928035 -9.919452 -9.916932 -9.915480 -9.913783 -9.913578 -9.913395 -9.899817 -9.898815 -9.893428 -9.891761 -7.622618 -5.646124 -5.639430 -5.633214 -0.975022 -0.958525 -0.940908 -0.883469 -0.804072 -0.765882 -0.759585 -0.723367 -0.712526 -0.699126 -0.688008 -0.682956 -0.671114 -0.654062 -0.629153 -0.623042 -0.594093 -0.580241 -0.569539 -0.558337 -0.552383 -0.532934 -0.511434 -0.495750 -0.492804 -0.481074 -0.472770 -0.444244 -0.437930 -0.430470 -0.426763 -0.423974 -0.419270 -0.416344 -0.412477 -0.406592 -0.399613 -0.391790 -0.387314 -0.383521 -0.379874 -0.374674 -0.368573 -0.366042 -0.357898 -0.357478 -0.353930 -0.346030 -0.340143 -0.333275 -0.331421 -0.326487 -0.320989 -0.300056 -0.290837 -0.289682 -0.288507 -0.287174 -0.284844 -0.277952 -0.262573 -0.241728 -0.236664 -0.230697 -0.213441 -0.204255 -0.185839 -0.181795 -0.162807 -0.057698 -0.049181 -0.046011 -0.005259 0.025774 0.037128 0.048196 0.071141 0.078723 0.080402 0.082985 0.085187 0.089965 0.095382 0.098906 0.104334 0.107645 0.110232 0.114926 0.119495 0.120670 0.133489 0.141502 0.145639 0.146935 0.148280 0.150282 0.152091 0.156132 0.160831 0.162308 0.164795 0.166115 0.170026 0.171310 0.176239 0.179168 0.182437 0.186493 0.190017 0.191185 0.195261 0.199481 0.203450 0.207976 0.212450 0.217296 0.220011 0.224854 0.231126 0.241966 0.246045 0.248439 0.253795 0.263577 0.270691 0.273068 0.284004 0.284812 0.288627 0.290137 0.290842 0.296618 0.302533 0.307616 0.313242 0.317993 0.318566 0.323993 0.329689 0.337336 0.341989 0.344612 0.348686 0.352363 0.354935 0.362714 0.372284 0.378061 0.381477 0.384021 0.387190 0.388710 0.393518 0.397675 0.404525 0.409896 0.416058 0.419746 0.423625 0.425818 0.431043 0.435045 0.441455 0.452439 0.460038 0.467266 0.473753 0.482583 0.484238 0.491244 0.494601 0.503120 0.509081 0.520057 0.527711 0.543209 0.559033 0.565874 0.573604 0.587489 0.597219 0.603029 0.611667 0.620596 0.624368 0.630206 0.638278 0.657644 0.664078 0.675246 0.679807 0.701295 0.703918 0.721585 0.730909 0.751429 0.766918 0.777700 0.791413 0.800391 0.820505 0.853827 0.857266 0.863242 0.879953 0.883518 0.895413 0.901507 0.913934 0.926375 0.939738 0.946566 0.957125 0.966222 0.976064 0.982511 0.990980 1.003319 1.008927 1.021910 1.038677 1.041409 1.044380 1.046637 1.058128 1.069792 1.081823 1.087391 1.106792 1.113959 1.117482 1.133499 1.138458 1.148671 1.151625 1.160377 1.166248 1.172825 1.193697 1.209436 1.211136 1.218066 1.230902 1.246625 1.287658 1.295293 1.314354 1.355888 1.371562 1.417686 1.435486 1.452976 1.493727 1.502484 1.541293 1.562359 1.700155 1.786503 5.174478 5.214691 5.232086 7.451097 22.277454 22.379691 22.456851 22.501007 22.506108 22.533269 22.544951 22.561762 22.570951 22.595009 22.608689 22.615048 22.632426 22.646464 22.661750 22.684416 22.689610 22.705355 22.771252 22.802979 31.483960 31.524430 31.573226 41.517812 41.552575 191.690427 121.096137 29.116484 29.118207 22.044786 22.046688 22.047013 15.958805 15.957057 15.958323 15.955996 15.958656 15.958479 15.954345 15.956592 15.956562 15.953348 15.954536 15.954704 15.954235 15.957106 15.955312 15.954391 15.958330 15.952528 15.958468 15.956989 18.391311 17.450509 17.462631 17.469525 2.539405 1.897582 2.344599 1.981538 1.652456 1.695650 1.500661 1.690213 1.501275 1.619927 1.668345 1.663899 1.525190 1.634688 1.847414 1.831362 1.696072 1.509066 1.469656 1.694704 1.608847 1.555990 1.456070 1.327686 1.312112 1.540441 1.442241 1.300352 1.340522 1.387276 1.186466 1.431749 1.162212 1.142732 1.256801 1.369449 1.304079 1.225607 1.281359 1.075796 1.291649 1.439249 1.281328 1.285747 1.568572 1.272630 1.396372 1.100837 1.376711 1.267460 1.426990 1.230946 1.404345 1.712498 1.462980 1.493692 1.451892 1.846689 1.391111 1.476171 1.987595 1.581586 1.517284 1.637292 2.104418 1.502354 1.683518 1.863260 1.868591 1.812498 1.503394 1.671183 1.922840 1.592745 1.897055 2.061535 2.011812 1.303464 1.253332 1.489800 1.188552 1.383698 1.624043 1.355296 1.567323 1.479122 1.269292 1.322295 1.537389 1.428521 1.362956 1.455710 1.319796 1.425849 1.423948 1.449266 1.285306 1.396593 1.416534 1.192825 1.357061 1.525434 1.453335 1.483304 1.477448 1.423981 1.570982 1.462010 1.576033 1.561019 1.418402 1.427291 1.285872 1.437142 1.437017 1.351031 1.484008 1.121129 1.534933 1.422702 1.414823 1.688741 1.680582 1.652434 1.467065 1.544165 1.515493 1.487621 1.817072 1.709267 1.561641 1.696320 1.898783 1.402873 1.666145 1.758165 1.757615 1.739419 1.534806 1.665869 1.689779 1.798525 1.709904 1.799336 1.625865 1.822936 1.925601 1.763743 1.799554 2.145373 2.319579 1.805686 1.885182 2.130377 1.746616 2.148122 1.876658 1.867116 2.226976 2.225547 1.977422 2.054973 1.743148 2.327743 1.706338 1.777577 1.995485 2.186112 2.335244 2.185911 2.268263 2.557302 2.354911 2.048143 2.287108 2.491324 1.886680 2.295537 2.090790 2.276886 2.508199 2.171147 2.262946 2.152057 2.905177 2.462165 2.385150 2.133092 2.494144 2.170934 2.671654 2.430340 2.394029 2.481389 2.167731 2.470836 2.422124 2.706744 2.316750 2.254639 2.481944 2.814550 2.868718 2.757652 2.760624 2.760650 2.846503 2.811154 2.761246 2.830933 2.925180 2.883555 2.852753 2.960002 2.855611 2.895991 2.887388 2.993250 2.851506 2.873997 2.731306 2.756339 2.935211 2.987466 2.865389 2.674399 2.826926 2.803445 2.710089 2.687042 2.718243 2.823207 2.724211 2.794360 2.766937 2.787532 2.882775 2.882344 2.815319 2.853963 2.867840 2.838664 2.710010 2.859380 2.783095 2.788664 2.704920 2.746649 2.824493 3.127892 2.871241 3.876378 3.079084 2.902674 3.966457 4.040290 5.206701 5.375370 13.856072 13.924345 13.848556 29.729845 57.409193 57.414893 57.406098 57.404712 57.390696 57.408534 57.410939 57.412256 57.410438 57.375470 57.413314 57.395688 57.403255 57.391163 57.384917 57.378239 57.388444 57.397708 57.383146 57.395659 80.071148 80.084667 80.052587 105.847015 105.841323 495.164916 1.481926612472D+03 PT21071.200S 2017-11-20T22:38:32.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74100 1.22742 0.97691 1.00941 1.05200 0.89836 1.79688 1.80952 1.79152 0.21247 0.21011 0.21311 0.66035 0.83010 0.59758 0.73759 0.93539 0.35911 1.13233 0.85942 0.94428 0.88331 1.34031 1.05305 1.04348 0.48110 0.26220 0.23332 1.13228 0.85938 0.94375 0.89118 1.09362 1.11145 1.24631 0.29627 0.27163 0.41053 1.15923 0.83089 0.82723 0.77102 0.95817 0.96808 1.13625 0.10654 0.14960 0.41205 1.15988 0.83004 0.88691 0.86140 0.83118 1.09818 0.93956 -0.03838 0.22585 0.30359 1.15922 0.83104 0.82708 0.67395 1.14234 0.96434 0.96318 0.39031 0.04240 0.03246 1.17425 0.81382 0.74141 0.45533 0.89664 0.90899 0.83182 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0.81410 0.74592 0.61530 0.91405 0.73672 0.95112 0.11857 0.06321 0.18043 1.17433 0.81405 0.75248 0.52450 0.91714 0.89787 0.82569 0.02077 0.16662 0.21500 1.17433 0.81390 0.75195 0.54754 0.94556 0.87634 0.80761 0.12662 0.11014 0.18628 1.17431 0.81407 0.74865 0.55577 0.94536 0.86965 0.82756 0.13385 0.11835 0.19729 1.17427 0.81410 0.74517 0.52459 0.90956 0.90542 0.84599 0.01282 0.20016 0.24194 1.17443 0.81401 0.77891 0.29220 0.79964 0.89363 0.85863 -0.02111 -0.02688 0.10300 1.17432 0.81428 0.75153 0.68227 0.97259 0.77489 0.90483 0.22383 0.09122 0.15039 0.51218 0.27455 0.51122 0.26552 0.51179 0.27521 0.51013 0.24437 0.51527 0.27313 0.51328 0.27330 0.51489 0.27256 0.51337 0.27441 0.50687 0.26858 0.49845 0.22810 0.50880 0.26853 0.49352 0.24614 0.50916 0.25783 0.50944 0.26296 0.51320 0.26601 0.51464 0.26545 0.51516 0.27245 0.51410 0.25320 0.51747 0.24049 0.51272 0.26175 0.51316 0.22766 0.51777 0.22884 0.51703 0.25930 0.51657 0.25717 0.51378 0.24057 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 S O O N N N 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 -0.058824 -0.232819 -0.256417 -0.319053 -0.098202 -0.026320 0.035138 0.247839 -0.501559 -0.474561 -0.422967 -0.425485 0.115826 -0.548735 -0.235118 0.426759 -0.364746 -0.371896 -0.308841 -0.313790 -0.308453 -0.340274 -0.384864 -0.374019 0.333540 -0.540148 0.213268 0.223260 0.213004 0.245500 0.211602 0.213419 0.212545 0.212220 0.224553 0.273450 0.222678 0.260348 0.233011 0.227604 0.220790 0.219911 0.212396 0.232700 0.242039 0.225536 0.259180 0.253396 0.223665 0.226265 0.245650 0.00000 -14.01514 -9.97772 -9.97197 -9.95726 -9.95449 -9.94716 -9.94595 -9.93827 -9.93814 -9.93217 -9.92803 -9.91945 -9.91693 -9.91548 -9.91378 -9.91358 -9.91339 -9.89982 -9.89881 -9.89343 -9.89176 -7.62262 -5.64612 -5.63943 -5.63321 -0.97502 -0.95852 -0.94091 -0.88347 -0.80407 -0.76588 -0.75958 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0.26358 0.27069 0.27307 0.28400 0.28481 0.28863 0.29014 0.29084 0.29662 0.30253 0.30762 0.31324 0.31799 0.31857 0.32399 0.32969 0.33734 0.34199 0.34461 0.34869 0.35236 0.35494 0.36271 0.37228 0.37806 0.38148 0.38402 0.38719 0.38871 0.39352 0.39767 0.40453 0.40990 0.41606 0.41975 0.42362 0.42582 0.43104 0.43505 0.44145 0.45244 0.46004 0.46727 0.47375 0.48258 0.48424 0.49124 0.49460 0.50312 0.50908 0.52006 0.52771 0.54321 0.55903 0.56587 0.57360 0.58749 0.59722 0.60303 0.61167 0.62060 0.62437 0.63021 0.63828 0.65764 0.66408 0.67525 0.67981 0.70130 0.70392 0.72158 0.73091 0.75143 0.76692 0.77770 0.79141 0.80039 0.82051 0.85383 0.85727 0.86324 0.87995 0.88352 0.89541 0.90151 0.91393 0.92638 0.93974 0.94657 0.95712 0.96622 0.97606 0.98251 0.99098 1.00332 1.00893 1.02191 1.03868 1.04141 1.04438 1.04664 1.05813 1.06979 1.08182 1.08739 1.10679 1.11396 1.11748 1.13350 1.13846 1.14867 1.15162 1.16038 1.16625 1.17282 1.19370 1.20944 1.21114 1.21807 1.23090 1.24662 1.28766 1.29529 1.31435 1.35589 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.108270 -0.568456 -0.214471 0.407554 -0.360833 -0.389526 -0.300134 -0.300656 -0.320554 -0.398829 -0.363955 -0.335134 0.324777 -0.537426 0.213458 0.260962 0.212630 0.247877 0.211797 0.207070 0.209760 0.212377 0.235509 0.265425 0.229219 0.256658 0.277300 0.230343 0.206298 0.224273 0.222180 0.214454 0.243863 0.273323 0.252886 0.243673 0.221792 0.222145 0.246835 0.00000 -1.74876863e+00 8.07942309e-02 -7.32968924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4449 0.2054 -1.8630 4.8239 -171.0955 -157.7025 -148.2619 2.8187 7.1582 -11.1922 -12.0755 1.3175 10.7581 2.8187 7.1582 -11.1922 -354.8916 -2.3205 90.3830 -54.0536 117.9565 -37.8794 -91.6426 40.9432 24.2254 39.9667 -10890.5193 -4742.2659 -1488.6638 -107.7841 -430.3885 -168.5323 179.2247 -739.5364 256.9741 -2346.0538 -1692.8903 -986.0723 -42.7108 -245.4645 -75.6741 0 -1488.3524659 3.398E-9 1.177E-5 -8.9778758,0.9795211,7.9983547,2.0956633,5.3219648,-8.3211261 C01 [X(C20H25N3O2S1)] -1.7487686 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0.000003813 -0.000005168 -0.000006466 -0.000000982 -0.000007398 -0.000001530 -0.000001384 -0.000000686 -0.000001408 -0.000004141 0.000007258 0.000002017 -0.000002739 -0.000000702 0.000004092 -0.000001321 0.000002282 0.000003742 -0.000000881 -0.000000913 0.000000538 -0.000001215 -0.000001025 -0.000000382 0.000006336 0.000004144 0.000001491 0.000003044 -0.000001620 -0.000000656 -0.000002029 0.000004782 -0.000000010 -0.000006727 -0.000001643 -0.000000496 -0.000007801 -0.000000140 -0.000000908 0.000000673 -0.000006577 0.000004652 -0.000002655 0.000000252 0.000001666 0.000002925 -0.000003223 -0.000001048 -0.000001906 -0.000001737 -0.000002893 -0.000000482 -0.000010749 0.000002109 0.000012660 -0.000005230 -0.000001142 0.000002635 0.000001818 -0.000000893 -0.000003903 0.000004079 -0.000005984 -0.000000171 0.000000417 -0.000003776 0.000004706 -0.000000162 -0.000006017 0.000001887 0.000004682 -0.000003715 0.000001777 0.000000494 -0.000005681 346.29789999999974 AuxInfo=1/0/N:26,11,12,9,10,21,22,23,24,17,18,19,20,14,16,25,7,13,8,15,5,6,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:51S1OONN2NC3C3CCCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s1s6s14;s4;s6;s6;s2s17;s2s18;s16;s16;s21;s22;s3s23s24;s3;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000210670 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H25N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.29789999999974 0 1 AuxInfo=1/0/N:26,11,12,9,10,21,22,23,24,17,18,19,20,14,16,25,7,13,8,15,5,6,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:51S1OONN2NC3C3CCCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s1s6s14;s4;s6;s6;s2s17;s2s18;s16;s16;s21;s22;s3s23s24;s3;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28760.inp" -scrdir="/scratch/" chk=000210670-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 000210670 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000372 0.000056 0.089397 0.024065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097090e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2471.7223728541 318 736 318 99 99 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 51 51 51 1.00e+00 60 F C20H25N3O2S 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 0 346.29789999999974 AuxInfo=1/0/N:26,11,12,9,10,21,22,23,24,17,18,19,20,14,16,25,7,13,8,15,5,6,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:51S1OONN2NC3C3CCCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s1s6s14;s4;s6;s6;s2s17;s2s18;s16;s16;s21;s22;s3s23s24;s3;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2493898 0.1135638 0.0866071 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= 22155 NPrTT= 111305 LenC2= 18492 LenP2D= 56081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.52D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 303 303 303 303 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1488.00237809848 -1488.06439191705 -0.062013818576 -1488.26932398874 -0.204932071682 -1488.25001856602 0.019305422714 -1488.34576546151 -0.095746895484 -1488.35166956360 -0.005904102099 -1488.35219899615 -0.000529432547 -1488.35238162834 -0.000182632189 -1488.35241863248 -0.000037004138 -1488.35247354704 -0.000054914563 -1488.35248071691 -0.000007169869 -1488.35247471459 0.000006002326 -1488.35248455390 -0.000009839311 -1488.35248480433 -0.000000250438 -1488.35248481538 -0.000000011049 -1488.35248481585 -0.000000000472 -1488.35248481597 -0.000000000115 -1488.35248481592 0.000000000053 -1488.35248482 18 1.481926366761e+03 -8.428350438450e+03 2.986349214019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 402653184 MDV= 402444899 LenX= 402444899 LenY= 402343334 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652352 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 155 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 6.71D+02 1.34D+01. AX will form 155 AO Fock derivatives at one time. 155 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.94D+02 2.44D+00. 153 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 7.60D-01 6.11D-02. 153 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 5.70D-04 1.82D-03. 102 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 7.72D-08 1.72D-05. 8 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 4.89D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 2.59D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 729 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.996 -50.546 259.227 9.219 16.994 190.274 604.955 -134.451 461.467 32.114 58.802 369.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12124.300S 2017-11-20T23:30:13.000+01:00 -88.02068 -18.79942 -18.76521 -14.07605 -14.05004 -14.01514 -9.97774 -9.97197 -9.95726 -9.95449 -9.94716 -9.94594 -9.93827 -9.93815 -9.93216 -9.92805 -9.91946 -9.91694 -9.91549 -9.91379 -9.91358 -9.91340 -9.89982 -9.89882 -9.89344 -9.89176 -7.62263 -5.64614 -5.63944 -5.63323 -0.97503 -0.95853 -0.94090 -0.88347 -0.80408 -0.76589 -0.75959 -0.72337 -0.71253 -0.69913 -0.68801 -0.68296 -0.67112 -0.65406 -0.62915 -0.62304 -0.59409 -0.58024 -0.56954 -0.55834 -0.55238 -0.53294 -0.51144 -0.49576 -0.49280 -0.48108 -0.47277 -0.44424 -0.43793 -0.43047 -0.42676 -0.42397 -0.41927 -0.41635 -0.41248 -0.40659 -0.39961 -0.39179 -0.38731 -0.38352 -0.37987 -0.37467 -0.36858 -0.36605 -0.35790 -0.35749 -0.35393 -0.34604 -0.34014 -0.33328 -0.33142 -0.32649 -0.32099 -0.30006 -0.29084 -0.28969 -0.28851 -0.28718 -0.28485 -0.27795 -0.26257 -0.24173 -0.23667 -0.23070 -0.21344 -0.20425 -0.18584 -0.18180 -0.16281 -0.05770 -0.04918 -0.04601 -0.00526 0.02577 0.03712 0.04820 0.07113 0.07871 0.08038 0.08298 0.08518 0.08996 0.09538 0.09890 0.10433 0.10764 0.11023 0.11493 0.11949 0.12067 0.13347 0.14150 0.14564 0.14693 0.14829 0.15028 0.15209 0.15613 0.16081 0.16229 0.16479 0.16611 0.17002 0.17131 0.17623 0.17916 0.18243 0.18648 0.19002 0.19118 0.19525 0.19948 0.20345 0.20798 0.21244 0.21729 0.22001 0.22482 0.23111 0.24193 0.24603 0.24843 0.25378 0.26355 0.27064 0.27305 0.28398 0.28480 0.28860 0.29012 0.29083 0.29662 0.30252 0.30759 0.31325 0.31795 0.31856 0.32399 0.32969 0.33733 0.34198 0.34460 0.34869 0.35236 0.35488 0.36271 0.37224 0.37807 0.38147 0.38401 0.38719 0.38868 0.39348 0.39767 0.40452 0.40985 0.41606 0.41974 0.42363 0.42581 0.43102 0.43505 0.44142 0.45241 0.45999 0.46723 0.47373 0.48258 0.48423 0.49123 0.49460 0.50313 0.50907 0.52003 0.52769 0.54320 0.55900 0.56586 0.57356 0.58755 0.59719 0.60301 0.61168 0.62059 0.62434 0.63022 0.63829 0.65765 0.66405 0.67523 0.67980 0.70128 0.70395 0.72156 0.73084 0.75144 0.76690 0.77771 0.79141 0.80039 0.82052 0.85384 0.85727 0.86326 0.87998 0.88351 0.89541 0.90151 0.91393 0.92638 0.93974 0.94656 0.95713 0.96622 0.97607 0.98251 0.99097 1.00332 1.00891 1.02191 1.03866 1.04139 1.04438 1.04665 1.05814 1.06979 1.08182 1.08740 1.10680 1.11393 1.11747 1.13349 1.13845 1.14866 1.15160 1.16036 1.16627 1.17279 1.19370 1.20943 1.21111 1.21806 1.23092 1.24665 1.28765 1.29529 1.31436 1.35587 1.37155 1.41771 1.43549 1.45298 1.49370 1.50247 1.54127 1.56235 1.70016 1.78648 5.17447 5.21469 5.23208 7.45109 22.27745 22.37968 22.45685 22.50099 22.50610 22.53326 22.54495 22.56175 22.57094 22.59501 22.60868 22.61504 22.63242 22.64647 22.66175 22.68441 22.68961 22.70535 22.77125 22.80297 31.48396 31.52442 31.57323 41.51783 41.55257 191.69041 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 S O O N N N 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 -0.081733 -0.242602 -0.263899 -0.322632 -0.121691 -0.033459 0.055925 0.246199 -0.510176 -0.479675 -0.418168 -0.420457 0.108272 -0.568335 -0.214974 0.407601 -0.360675 -0.389852 -0.300224 -0.300567 -0.320546 -0.398972 -0.363938 -0.335153 0.324751 -0.537436 0.213466 0.260966 0.212651 0.247879 0.211833 0.207141 0.209760 0.212386 0.235491 0.265427 0.229186 0.256643 0.277338 0.230399 0.206328 0.224281 0.222177 0.214421 0.243887 0.273392 0.252893 0.243688 0.221792 0.222144 0.246848 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 25 26 S O O N N N C C C C C C C C C C C C C C C C C C C C -0.081733 -0.242602 -0.263899 -0.322632 -0.121691 -0.033459 0.055925 0.246199 -0.035744 -0.019145 0.000806 0.001688 0.108272 -0.067416 -0.214974 0.407601 0.125154 0.117885 0.130386 0.136031 -0.076658 -0.125580 -0.111045 -0.091465 0.324751 0.153347 0.00000 1.85669813e+00 -1.69904117e-01 -3.53579487e-01 3.52995676e+02 -5.05457435e+01 2.59226602e+02 9.21882119e+00 1.69938254e+01 1.90274336e+02 -6.2622 -0.0174 -0.0021 0.0016 2.6064 5.3731 11.0484 24.7552 34.0532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7516 24.6938 34.0045 48.9046 52.8586 60.4989 75.5665 85.9281 102.0456 121.1571 133.1395 143.5620 176.4636 196.7768 207.5744 245.1257 264.6593 279.8592 285.9536 295.9790 302.9797 317.1929 342.5941 366.5986 398.0894 402.8108 405.1499 416.4965 436.1691 449.4928 465.6536 472.9860 483.8552 509.9224 520.6582 566.7164 585.3553 600.5074 622.1181 631.0268 650.3102 664.2824 693.7674 721.6707 741.8862 769.6599 798.6460 807.0797 809.9673 827.5815 828.8285 831.9006 832.5513 852.3402 904.1606 909.2059 933.2972 940.0438 953.0869 959.2565 974.5205 988.0990 1001.7672 1009.9046 1019.5176 1044.1381 1047.5489 1068.2898 1074.2269 1080.3256 1090.8470 1097.8597 1108.7503 1113.1458 1118.7249 1136.3004 1147.1654 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