Gaussian 09 GINC-KIMIK2068 CBGUSER 000233855 EM64L-G09RevD.01 19-Dec-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 305.6730999999998 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,19,20,21,22,16,18,23,4,5,6,7,17,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:51ClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s2s16;s17;s18;s18;s19;s20;s1s21s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24158.inp" -scrdir="/scratch/" chk=000233855.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 000233855 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 35 16 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 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 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 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 17 47 6 7 16 5 6 8 24 7 9 25 10 26 11 27 12 28 29 13 30 31 14 32 33 15 34 35 14 36 37 15 38 39 40 41 42 43 17 44 45 18 46 19 20 21 48 22 49 23 50 23 51 1.7277 1.4469 0.9763 1.5188 1.5052 1.4894 1.5414 1.5671 1.5302 1.1167 1.5554 1.5273 1.1184 1.5424 1.1136 1.5322 1.1218 1.5322 1.1087 1.1075 1.5425 1.1047 1.1048 1.5296 1.1094 1.112 1.5405 1.1045 1.1055 1.5331 1.1057 1.1072 1.5409 1.1075 1.1058 1.106 1.1066 1.1072 1.1062 1.5458 1.1092 1.1182 1.5142 1.1157 1.4014 1.4029 1.3968 1.0992 1.3966 1.0932 1.3966 1.0893 1.3969 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 17 6 6 7 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 10 3 3 3 5 5 11 4 4 4 12 12 28 5 5 5 13 13 30 6 6 6 14 14 32 7 7 7 15 15 34 8 8 8 14 14 36 9 9 9 15 15 38 10 10 10 12 12 40 11 11 11 13 13 42 3 3 3 17 17 44 2 2 2 16 16 18 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 47 7 16 16 6 8 24 8 24 24 7 9 25 9 25 25 4 10 26 10 26 26 5 11 27 11 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 17 44 45 44 45 45 16 18 46 18 46 46 19 20 20 21 48 48 22 49 49 23 50 50 23 51 51 21 22 22 110.4741 106.923 113.8175 112.5564 101.3084 115.4457 109.1617 115.0998 108.233 107.294 101.5769 120.1348 108.1116 108.5039 109.8871 108.253 106.2835 105.869 111.9778 113.7166 109.5931 109.3689 104.2587 114.739 110.7708 109.2049 109.4909 108.2493 113.9236 108.794 109.2215 109.0602 109.677 105.8474 108.2186 110.7527 111.2302 110.1211 110.4727 106.0541 112.2549 109.4708 109.141 109.9083 110.4081 105.4265 107.7573 111.0473 110.6149 110.7418 111.0571 105.6584 110.603 109.9001 110.0044 110.2573 109.8812 106.0984 113.5382 109.075 109.5022 109.1261 109.2772 106.0494 110.2493 109.9195 110.3563 110.1212 110.0615 106.0535 113.4929 109.273 109.3633 109.2837 109.2274 105.9227 108.2879 113.9379 110.2887 110.8876 107.0702 106.1564 103.0705 109.7355 107.803 112.7545 111.3016 111.7104 119.9083 120.1708 119.9192 120.4154 119.8063 119.773 120.3823 119.2647 120.353 118.559 120.7661 120.6749 118.5625 120.7562 120.6811 118.9095 118.9311 122.1594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 47 47 47 7 7 7 16 16 16 6 6 6 16 16 16 6 6 6 7 7 7 6 6 6 8 8 8 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 9 9 9 25 25 25 4 4 4 7 7 7 25 25 25 3 3 3 4 4 4 26 26 26 3 3 3 5 5 5 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 3 3 3 44 44 44 45 45 45 2 2 16 16 46 46 17 17 20 20 17 17 19 19 18 18 48 48 18 18 49 49 19 19 50 50 20 20 51 51 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 16 18 46 4 10 26 4 10 26 5 11 27 5 11 27 17 44 45 17 44 45 7 9 25 7 9 25 7 9 25 3 10 26 3 10 26 3 10 26 12 28 29 12 28 29 12 28 29 3 11 27 3 11 27 3 11 27 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 12 40 41 12 40 41 12 40 41 13 42 43 13 42 43 13 42 43 10 40 41 10 40 41 10 40 41 11 42 43 11 42 43 11 42 43 2 18 46 2 18 46 2 18 46 19 20 19 20 19 20 21 48 21 48 22 49 22 49 23 50 23 50 23 51 23 51 1 22 1 22 1 21 1 21 175.051 -64.6084 57.2599 4.0522 -117.1903 123.6967 -120.8787 117.8788 -1.2342 22.9126 142.3056 -94.7704 148.6061 -92.001 30.9231 -91.7084 32.1783 151.4335 146.4285 -89.6848 29.5704 42.5619 162.1328 -73.0539 167.6066 -72.8225 51.9909 -71.4721 48.0988 172.9121 -29.3837 86.6864 -150.5701 -154.6602 -38.5902 84.1533 85.3438 -158.5861 -35.8426 -75.5489 162.5572 47.4612 42.0115 -79.8824 165.0216 162.5231 40.6293 -74.4668 -41.3336 -164.4099 77.2273 -168.8477 68.076 -50.2868 72.9687 -50.1076 -168.4705 -177.2149 61.9875 -55.6883 -61.1768 178.0255 60.3498 58.0387 -62.7589 179.5653 163.115 40.7768 -74.1435 46.8021 -75.5361 169.5436 -76.0645 161.5974 46.677 -178.1044 60.4498 -56.5338 -61.5099 177.0443 60.0607 57.6265 -63.8193 179.1972 -53.132 -175.1018 68.4352 68.6148 -53.3551 -169.8181 -175.8933 62.1369 -54.3262 52.8941 -69.0288 175.3258 174.0835 52.1606 -63.4848 -69.0985 168.9785 53.3332 -58.5031 179.9171 63.2902 63.5866 -57.9932 -174.6201 179.4737 57.8939 -58.733 52.7319 -69.5076 174.9653 174.3677 52.1281 -63.3989 -68.5634 169.1971 53.67 61.1938 -177.3462 -60.774 -177.0464 -55.5864 60.9858 -60.446 61.014 177.5862 -49.8678 72.3658 -172.1765 72.0267 -165.7397 -50.282 -172.4238 -50.1903 65.2674 -133.3338 108.418 -18.0299 100.9686 -17.2796 -143.7275 -14.4191 -132.6673 100.8848 152.8287 -27.6599 -92.9029 86.6084 33.326 -147.1626 179.9451 0.7819 0.4325 -178.7308 179.9412 -0.0473 -0.5475 179.464 -0.0361 179.9495 179.1274 -0.887 0.2613 -179.8501 -179.7504 0.1383 179.8384 -0.2559 -0.1472 179.7585 -179.9507 0.1436 0.1605 -179.7452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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= 19701 NPrTT= 97586 LenC2= 17123 LenP2D= 53489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.85D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00365 0.00378 0.00466 0.00481 0.00509 0.00629 0.00681 0.00722 0.00938 0.01144 0.01499 0.01548 0.01768 0.01827 0.02071 0.02107 0.02128 0.02134 0.02138 0.02149 0.02193 0.02214 0.02273 0.02861 0.03079 0.03554 0.03642 0.03861 0.03981 0.04041 0.04179 0.04230 0.04262 0.04440 0.04614 0.04674 0.04760 0.04827 0.04897 0.05153 0.05193 0.05336 0.05387 0.05518 0.05647 0.05700 0.05762 0.05871 0.06019 0.06204 0.06666 0.06830 0.07319 0.07407 0.07584 0.07720 0.07895 0.07935 0.08049 0.08273 0.08292 0.08407 0.08448 0.08599 0.09451 0.09557 0.10805 0.11895 0.12022 0.12120 0.12980 0.13908 0.14432 0.14976 0.15828 0.15889 0.15988 0.16006 0.16206 0.16813 0.17172 0.17584 0.17970 0.19003 0.19615 0.19946 0.20830 0.21919 0.22449 0.22947 0.23744 0.24047 0.25010 0.25476 0.26693 0.27086 0.27419 0.27574 0.27755 0.28031 0.28184 0.28323 0.28953 0.29173 0.29508 0.29731 0.29832 0.30325 0.31241 0.31511 0.31709 0.31895 0.31959 0.32153 0.32300 0.32600 0.32667 0.32740 0.32768 0.32870 0.32894 0.32895 0.32912 0.32978 0.33018 0.33036 0.33061 0.33068 0.33111 0.33161 0.33211 0.33313 0.33920 0.34088 0.34500 0.34903 0.34934 0.36180 0.41297 0.41909 0.42265 0.45422 0.46065 0.46143 0.49949 0.52418 RFO step: Lambda=-4.43283264D-08. 1 2 0.00087890 0.00000025 0.00000015 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 3.45366 2.79766 1.87240 2.84806 2.80569 2.76719 2.92720 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1.93965 1.87907 1.85068 1.86785 1.81274 1.94344 1.92250 1.98758 1.88807 1.90702 2.11009 2.09813 2.07486 2.11262 2.08711 2.08339 2.11094 2.08125 2.09097 2.06948 2.11126 2.10244 2.07037 2.11212 2.10069 2.07803 2.07706 2.12808 -3.04026 -0.89408 1.22448 0.08937 -2.04801 2.14186 -2.31882 1.82699 -0.26632 0.39675 2.54094 -1.60687 2.82229 -1.31671 0.81866 -2.13774 -0.01707 2.05604 1.79177 -2.37074 -0.29764 0.76865 2.88778 -1.20948 2.98272 -1.18133 1.00459 -1.19185 0.92728 3.11320 -0.53490 1.57517 -2.59116 -2.77511 -0.66504 1.45181 1.41012 -2.76299 -0.64614 -1.35730 2.82626 0.81276 0.73239 -1.36724 2.90245 2.82908 0.72946 -1.28404 -0.72504 -2.94612 1.30860 -2.95816 1.10394 -0.92452 1.26834 -0.95275 -2.98121 -3.05465 1.11202 -0.95140 -1.01766 -3.13417 1.08560 1.03566 -1.08085 3.13892 2.85538 0.74583 -1.26248 0.81446 -1.29509 2.97978 -1.31641 2.85722 0.84891 -3.10591 1.07020 -1.00002 -1.02987 -3.13694 1.07602 1.01068 -1.09640 3.11657 -0.92819 -3.05951 1.17595 1.17865 -0.95267 -3.00040 -3.08658 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-0.00025 -0.00035 -0.00025 -0.00033 0.00021 0.00017 0.00018 0.00016 0.00012 0.00014 0.00023 0.00018 0.00020 -0.00029 -0.00036 -0.00034 -0.00031 -0.00038 -0.00036 -0.00035 -0.00042 -0.00040 0.00013 0.00016 0.00013 -0.00002 0.00001 -0.00002 0.00010 0.00013 0.00010 -0.00002 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00003 0.00002 0.00002 0.00006 0.00005 0.00003 0.00007 0.00006 0.00022 0.00027 0.00029 0.00031 0.00035 0.00037 0.00020 0.00024 0.00026 0.00017 0.00021 0.00016 0.00012 0.00016 0.00010 0.00017 0.00021 0.00016 -0.00002 -0.00006 -0.00009 0.00001 -0.00003 -0.00006 -0.00001 -0.00004 -0.00008 -0.00017 -0.00021 -0.00015 -0.00018 -0.00022 -0.00017 -0.00017 -0.00022 -0.00016 -0.00035 -0.00040 -0.00024 -0.00012 -0.00017 -0.00001 -0.00028 -0.00033 -0.00017 -0.00026 -0.00032 -0.00013 -0.00019 -0.00036 -0.00042 -0.00017 -0.00026 -0.00011 -0.00020 0.00015 0.00038 0.00009 0.00032 -0.00001 0.00004 0.00008 0.00014 0.00004 -0.00002 -0.00019 -0.00025 0.00015 0.00015 0.00010 0.00010 -0.00016 -0.00017 -0.00010 -0.00011 3.45368 2.79764 1.87242 2.84815 2.80565 2.76731 2.92716 2.96427 2.92293 2.10182 2.91789 2.90534 2.09972 2.93596 2.10196 2.90961 2.12611 2.92237 2.09714 2.09536 2.93802 2.09338 2.09789 2.91894 2.09290 2.09156 2.93784 2.09377 2.09552 2.92063 2.09264 2.09605 2.93496 2.09715 2.09268 2.09218 2.09888 2.09747 2.09212 2.94119 2.09327 2.10372 2.87377 2.09754 2.67502 2.68194 2.67158 2.07070 2.66813 2.07040 2.65946 2.06690 2.66306 2.06738 1.89636 1.90679 2.07773 2.04108 1.76928 2.05434 1.85689 2.01415 1.87723 1.87956 1.76355 2.09356 1.90151 1.92585 1.88130 1.88681 1.81827 1.93845 1.92086 1.97975 1.91542 1.89041 1.80556 2.05595 1.92116 1.93712 1.87900 1.85929 1.99098 1.89526 1.90781 1.88241 1.92950 1.85228 1.90238 1.94100 1.91621 1.91745 1.91921 1.86747 1.96948 1.88543 1.90364 1.90660 1.94012 1.85422 1.89017 1.94396 1.90662 1.91478 1.93224 1.87646 1.92386 1.91151 1.92744 1.93332 1.90318 1.86374 1.96640 1.89560 1.92244 1.90182 1.91229 1.86217 1.91830 1.91823 1.92441 1.93251 1.90718 1.86254 1.96824 1.89577 1.91997 1.90073 1.91502 1.86079 1.98854 1.93185 1.93966 1.87904 1.85087 1.86792 1.81296 1.94348 1.92253 1.98731 1.88800 1.90708 2.11024 2.09797 2.07487 2.11262 2.08711 2.08340 2.11095 2.08119 2.09103 2.06947 2.11131 2.10240 2.07035 2.11213 2.10070 2.07802 2.07706 2.12810 -3.04087 -0.89485 1.22382 0.08897 -2.04850 2.14137 -2.31932 1.82639 -0.26693 0.39721 2.54132 -1.60646 2.82275 -1.31633 0.81908 -2.13767 -0.01720 2.05594 1.79179 -2.37092 -0.29778 0.76877 2.88790 -1.20935 2.98287 -1.18118 1.00475 -1.19172 0.92741 3.11334 -0.53472 1.57537 -2.59087 -2.77490 -0.66480 1.45213 1.41031 -2.76278 -0.64584 -1.35740 2.82611 0.81260 0.73230 -1.36738 2.90229 2.82901 0.72933 -1.28419 -0.72537 -2.94635 1.30829 -2.95843 1.10378 -0.92477 1.26798 -0.95299 -2.98154 -3.05444 1.11219 -0.95121 -1.01750 -3.13405 1.08573 1.03588 -1.08067 3.13911 2.85509 0.74547 -1.26282 0.81414 -1.29548 2.97942 -1.31676 2.85680 0.84852 -3.10578 1.07036 -0.99988 -1.02988 -3.13693 1.07601 1.01078 -1.09627 3.11667 -0.92821 -3.05955 1.17591 1.17865 -0.95269 -3.00041 -3.08654 1.06531 -0.98242 0.93240 -1.17622 3.07341 3.06324 0.95462 -1.07893 -1.16899 3.00557 0.97202 -1.02463 3.12744 1.07893 1.07288 -1.05823 -3.10674 3.11348 0.98236 -1.06615 0.93841 -1.17014 3.08242 3.06348 0.95493 -1.07569 -1.15148 3.02315 0.99254 1.06659 -3.09399 -1.04735 -3.09819 -0.97558 1.07105 -1.05204 1.07057 3.11721 -0.91694 1.18878 -3.06371 1.18812 -2.98934 -0.95866 -3.06363 -0.95791 1.07278 -2.95770 1.20854 -0.91498 1.17599 -0.94096 -3.06448 -0.81867 -2.93562 1.22405 2.44209 -0.71532 -1.79848 1.32730 0.31443 -2.84297 3.12193 -0.00802 -0.00406 -3.13400 -3.12395 0.02417 0.00215 -3.13291 0.00311 -3.13890 3.13308 -0.00893 0.00063 -3.13876 3.13566 -0.00373 3.13700 -0.00022 -0.00418 -3.14140 -3.13885 -0.00163 0.00056 3.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.005583 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.566311e-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 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 17 47 6 7 16 5 6 8 24 7 9 25 10 26 11 27 12 28 29 13 30 31 14 32 33 15 34 35 14 36 37 15 38 39 40 41 42 43 17 44 45 18 46 19 20 21 48 22 49 23 50 23 51 1.8276 1.4805 0.9908 1.5071 1.4847 1.4643 1.549 1.5687 1.5467 1.1122 1.5441 1.5374 1.1111 1.5537 1.1123 1.5397 1.1251 1.5465 1.1098 1.1088 1.5547 1.1078 1.1101 1.5446 1.1075 1.1068 1.5546 1.108 1.1089 1.5455 1.1074 1.1092 1.5531 1.1098 1.1074 1.1071 1.1107 1.1099 1.1071 1.5564 1.1077 1.1133 1.5207 1.11 1.4156 1.4192 1.4137 1.0958 1.4119 1.0956 1.4073 1.0938 1.4092 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 17 6 6 7 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 10 3 3 3 5 5 11 4 4 4 12 12 28 5 5 5 13 13 30 6 6 6 14 14 32 7 7 7 15 15 34 8 8 8 14 14 36 9 9 9 15 15 38 10 10 10 12 12 40 11 11 11 13 13 42 3 3 3 17 17 44 2 2 2 16 16 18 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 47 7 16 16 6 8 24 8 24 24 7 9 25 9 25 25 4 10 26 10 26 26 5 11 27 11 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 17 44 45 44 45 45 16 18 46 18 46 46 19 20 20 21 48 48 22 49 49 23 50 50 23 51 51 21 22 22 108.6498 109.2516 119.0498 116.9378 101.3716 117.7081 106.3913 115.3999 107.5586 107.6904 101.0462 119.9556 108.9491 110.3401 107.7903 108.1036 104.181 111.0654 110.0608 113.4259 109.7477 108.3103 103.457 117.7998 110.0725 110.9872 107.6546 106.5284 114.0761 108.5903 109.3108 107.851 110.5537 106.1269 108.996 111.2118 109.7932 109.8611 109.9639 106.9974 112.8397 108.0256 109.0681 109.2397 111.1661 106.2419 108.3003 111.3824 109.2405 109.7083 110.7088 107.5115 110.2276 109.5206 110.4353 110.7713 109.0453 106.7845 112.6676 108.6092 110.148 108.9673 109.5646 106.6944 109.9076 109.9083 110.2594 110.7275 109.2727 106.7164 112.7752 108.62 110.0052 108.9038 109.7219 106.6133 113.9418 110.6927 111.1335 107.6625 106.0363 107.0197 103.8622 111.3511 110.1509 113.8798 108.1784 109.2643 120.8994 120.2137 118.8809 121.0442 119.5828 119.3697 120.948 119.247 119.804 118.5727 120.9662 120.4611 118.6236 121.0157 120.3605 119.0623 119.007 121.9302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 47 47 47 7 7 7 16 16 16 6 6 6 16 16 16 6 6 6 7 7 7 6 6 6 8 8 8 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 9 9 9 25 25 25 4 4 4 7 7 7 25 25 25 3 3 3 4 4 4 26 26 26 3 3 3 5 5 5 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 3 3 3 44 44 44 45 45 45 2 2 16 16 46 46 17 17 20 20 17 17 19 19 18 18 48 48 18 18 49 49 19 19 50 50 20 20 51 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 16 18 46 4 10 26 4 10 26 5 11 27 5 11 27 17 44 45 17 44 45 7 9 25 7 9 25 7 9 25 3 10 26 3 10 26 3 10 26 12 28 29 12 28 29 12 28 29 3 11 27 3 11 27 3 11 27 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 12 40 41 12 40 41 12 40 41 13 42 43 13 42 43 13 42 43 10 40 41 10 40 41 10 40 41 11 42 43 11 42 43 11 42 43 2 18 46 2 18 46 2 18 46 19 20 19 20 19 20 21 48 21 48 22 49 22 49 23 50 23 50 23 51 23 51 1 22 1 22 1 21 1 -174.1942 -51.2272 70.1576 5.1205 -117.3424 122.7197 -132.8584 104.6787 -15.2592 22.7323 145.5849 -92.067 161.7053 -75.4421 46.906 -122.4833 -0.9778 117.8024 102.661 -135.8335 -17.0533 44.0405 165.4577 -69.298 170.8975 -67.6854 57.559 -68.2881 53.1291 178.3734 -30.6475 90.2508 -148.4626 -159.0022 -38.1039 83.1828 80.794 -158.3077 -37.021 -77.7677 161.9326 46.5674 41.9628 -78.3369 166.2979 162.0946 41.7949 -73.5703 -41.5417 -168.8003 74.9774 -169.4903 63.251 -52.9712 72.6703 -54.5883 -170.8106 -175.0188 63.7142 -54.511 -58.3076 -179.5746 62.2002 59.3388 -61.9282 179.8466 163.6012 42.7329 -72.3347 46.6649 -74.2034 170.729 -75.4249 163.7068 48.6392 -177.9554 61.3179 -57.2968 -59.0069 -179.7337 61.6517 57.9077 -62.819 178.5664 -53.1812 -175.2968 67.377 67.5316 -54.5841 -171.9103 -176.8481 61.0363 -56.2899 53.4225 -67.3944 176.0918 175.5095 54.6927 -61.8211 -66.9803 172.2028 55.689 -58.72 179.1735 61.8016 61.454 -60.6526 -178.0245 178.3778 56.2713 -61.1007 53.7571 -67.0564 176.6008 175.518 54.7046 -61.6382 -65.9846 173.202 56.8591 61.1123 -177.2692 -60.0036 -177.5136 -55.8951 61.3705 -60.2769 61.3416 178.6072 -52.5272 68.1241 -175.5291 68.0847 -171.2641 -54.9172 -175.5231 -54.8718 61.4751 -169.4433 69.2672 -52.4104 67.3863 -53.9032 -175.5809 -46.8903 -168.1797 70.1426 139.9363 -40.9662 -103.0382 76.0594 18.036 -162.8664 178.8829 -0.4442 -0.2265 -179.5536 -178.9975 1.3635 0.1182 -179.5209 0.1787 -179.8477 179.5073 -0.5191 0.0337 -179.8365 179.6708 -0.1994 179.7284 -0.0212 -0.2454 -179.9949 -179.8332 -0.0835 0.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.6730999999998 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-0.00515 0.00012 -0.00038 -0.06800 -0.01723 0.00546 -0.00084 0.00569 0.00642 0.00217 -0.00615 -0.00277 -0.00612 0.02203 -0.00113 0.04095 0.01955 0.02492 0.01807 0.01270 0.00784 0.02428 -0.03084 -0.02827 -0.00490 -0.01292 0.00411 0.00238 0.04220 -0.01834 0.01125 0.00260 -0.00531 -0.01966 -0.02694 -0.01325 0.02079 0.03231 -0.07353 -0.02390 0.00704 -0.01579 -0.01364 -0.00666 -0.02281 -0.01396 0.06851 0.03359 -0.05281 -0.09377 -0.01408 -0.02152 -0.01416 -0.02664 -0.01285 0.02991 -0.04890 -0.05008 -0.00689 -0.00534 0.01602 -0.02973 0.03349 0.03629 -0.10581 -0.01216 0.01728 0.02146 -0.07591 0.03163 0.05242 0.01958 -0.02330 -0.00443 0.01986 0.02643 -0.02730 -0.02252 0.01579 -0.02347 0.01528 -0.00387 0.01521 -0.00951 0.03077 -0.00949 0.02271 0.03400 -0.01531 -0.03011 -0.02221 -0.06915 -0.02597 -0.02888 0.01995 -0.02104 -0.02207 -0.03145 -0.06544 -0.00677 -0.00137 0.03554 0.00075 -0.01700 0.04698 0.06680 -0.03580 -0.02753 -0.10311 0.01404 0.01815 -0.01024 -0.00589 0.01005 0.02096 0.01099 -0.00752 -0.03017 -0.02528 -0.04204 0.02936 -0.05528 -0.02127 -0.01271 -0.00562 -0.01611 0.01398 0.04032 -0.04338 -0.15609 -0.08359 -0.00320 0.03319 0.00497 0.31519 0.13902 -0.18697 -0.05370 -0.05827 0.00595 -0.01223 0.16618 0.11153 0.14511 0.03453 0.19790 -0.30958 -0.07557 0.06719 -0.01261 0.07718 -0.02122 0.16522 -0.03134 0.21730 0.33800 0.56047 0.06056 -0.29589 -0.67814 -0.00296 -0.00243 -0.20954 0.02824 0.21977 -0.24747 -0.36754 0.00924 0.33253 -0.75870 0.24348 0.17727 0.06352 0.12094 0.11235 -0.08510 -0.01235 0.00676 0.00015 -0.01856 0.00509 0.03567 0.02187 -0.00064 0.00570 0.00457 -0.00898 -0.00033 0.00051 0.00087 -0.00045 0.00001 0.00177 0.00040 0.00012 -0.00062 0.00244 0.00655 0.00003 -0.00300 -0.00096 -0.01573 0.00046 0.00004 0.00657 0.00012 -0.00003 0.00001 0.00277 0.00050 0.00053 -0.00131 0.00171 -0.00097 0.00011 0.00014 -0.00115 0.00173 -0.00029 0.00013 0.00005 0.00005 -0.00002 -0.00004 0.00013 0.00005 0.00038 -0.00009 0.00335 0.00008 -0.00003 -0.00078 -0.00212 -0.00082 -0.00660 -0.00394 0.00002 -0.00095 0.00096 0.00959 0.00189 0.00360 -0.00081 -0.00131 -0.00581 -0.00929 0.00840 0.00485 0.00252 -0.00784 -0.00699 0.00523 -0.00161 0.01580 0.00862 -0.01325 -0.03713 0.02742 0.01877 0.02174 0.07578 0.00735 -0.00461 0.10207 -0.05971 0.02350 -0.01953 0.00664 -0.01894 -0.02006 -0.00607 0.02173 -0.06931 -0.07915 -0.03633 -0.06996 0.04860 -0.06117 -0.00285 0.02462 0.01036 -0.00486 0.02545 0.00783 0.01033 0.02442 0.01193 -0.00939 -0.00930 -0.00519 0.00117 -0.00903 0.03049 -0.01412 -0.01122 -0.00541 -0.00081 -0.28441 0.01906 0.08194 0.00061 0.01940 0.02279 0.00433 0.00907 -0.04611 -0.05985 0.17067 -0.05136 0.45785 0.17700 0.09598 0.02477 -0.10233 0.14986 0.41214 -0.36764 -0.06255 -0.04451 -0.10825 -0.06236 -0.02890 0.27752 0.05353 0.31313 -0.07747 0.04701 0.06376 -0.13932 0.07714 0.18916 0.22383 -0.41160 -0.21212 -0.09499 -0.16825 -0.30211 0.34698 -0.17163 -0.19132 0.54328 0.24759 -0.41688 -0.53321 0.04579 -0.22192 -0.13762 -0.52861 0.13961 0.21096 -0.50456 -0.55880 -0.02993 0.03397 0.28063 -0.20182 0.30059 0.32982 -1.67904 -0.63624 0.31336 0.76067 -0.85000 1.31860 1.29421 0.75573 -0.63152 -0.22653 0.49842 0.77862 -0.54528 -0.69322 -0.00032 -0.04090 0.22367 -0.26599 0.36644 -0.07903 0.05257 -0.15940 0.14332 -0.18400 -0.09958 -0.49406 -0.48010 -0.28868 -0.51068 -0.07855 -0.01308 0.26760 -0.33533 -0.21042 -0.60902 -0.13142 -0.28372 0.29078 0.02482 -0.08784 0.33913 1.55179 -1.31253 -2.44837 -1.06010 0.15123 0.22408 -0.12583 0.06521 0.23326 0.64670 -0.48154 0.53221 -0.06775 0.41458 -0.10947 -1.16659 -0.46419 0.23493 0.69765 0.03627 0.02156 0.29826 0.10774 -0.00929 0.24579 -0.28765 -0.09530 0.13927 -0.10487 -1.32877 -0.53491 0.95798 0.59678 0.97645 0.04037 0.68241 -1.32943 -0.77108 -0.36166 -0.13801 0.09987 0.68902 0.34976 -0.16545 0.02324 -0.49984 -0.22074 -1.06437 0.50147 -0.73150 -0.95783 -1.63669 -0.13017 0.90581 1.39971 -0.27412 -0.13034 0.31605 0.09336 -0.72838 0.92761 1.30759 -0.38239 -1.10181 2.43602 -0.89021 -0.73279 -0.25316 -0.51293 -0.65921 0.24756 0.11569 -0.10997 0.00350 0.01915 0.09909 -0.24632 -0.06642 -0.00382 -0.06167 -0.05656 0.14685 -0.02100 -0.03200 -0.02682 0.01316 -0.00227 -0.03251 0.01498 -0.00138 0.00842 -0.00169 -0.01172 -0.00744 0.00854 0.02679 0.07090 0.00486 -0.00613 -0.05069 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 -1.8952 0.0571 0.2871 1.9177 -150.3518 -147.0248 -145.3574 5.9416 5.5900 -3.3665 -2.7738 0.5532 2.2206 5.9416 5.5900 -3.3665 -91.6620 78.7118 62.4983 -25.6483 83.0842 39.9332 -10.3293 35.5722 10.5218 -7.0161 -10144.9775 -3038.8148 -1113.3546 1298.5122 316.9839 966.9726 -536.1000 298.6935 -500.5863 -2208.1724 -1838.5695 -711.4554 -206.2137 90.8992 366.2820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6730999999998 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,19,20,21,22,16,18,23,4,5,6,7,17,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:51ClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s2s16;s17;s18;s18;s19;s20;s1s21s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3505434 0.1377730 0.1140163 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= 277 277 277 279 279 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= 19701 NPrTT= 97586 LenC2= 17353 LenP2D= 54155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.76D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 278 278 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1367.13307974770 -1367.25015430870 -0.117074561004 -1367.59432340298 -0.344169094280 -1367.59408401973 0.000239383252 -1367.61108837740 -0.017004357673 -1367.61179566966 -0.000707292257 -1367.61187577733 -0.000080107665 -1367.61188122080 -0.000005443468 -1367.61226716105 -0.000385940254 -1367.61227546746 -0.000008306412 -1367.61227378577 0.000001681690 -1367.61227583131 -0.000002045538 -1367.61227587032 -0.000000039005 -1367.61227587077 -0.000000000451 -1367.61227587085 -0.000000000085 -1367.61227587086 -0.000000000008 -1367.61227587 16 1.362312614594e+03 -7.465661628710e+03 2.604684775584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.45639751e-01 2.24544511e-02 1.12968934e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 8 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 1 1 1 0.032997319 -0.024292719 -0.021727886 0.002319924 0.023231611 0.005349427 -0.001933321 0.016189258 -0.021473763 0.003744599 0.004403605 0.000584201 0.009317240 0.005860144 -0.002077055 -0.000399009 -0.001927177 0.006759590 -0.002715254 -0.013077497 0.009497781 -0.003701497 -0.002639563 -0.008562131 -0.004301754 -0.004964388 -0.001882906 0.000360439 -0.006088879 0.001499136 0.004981636 0.003647263 0.000513840 -0.003614909 -0.004974672 -0.000902363 -0.008257352 0.001835089 -0.000394533 0.000659644 -0.008966534 0.004192303 -0.002157281 0.006995581 0.005090235 -0.011220421 -0.001610415 0.011985717 0.005073375 0.004418489 0.000364221 -0.008595274 -0.000945733 0.007828000 -0.005461288 -0.006000537 0.003090858 0.001452026 0.009871265 0.000261094 -0.003312566 -0.005901880 0.000197691 0.003228219 0.004721688 -0.001505478 -0.015130664 0.010901343 0.009826011 -0.001083535 0.001032300 0.004452418 0.003076079 0.005499165 -0.001270044 -0.000249518 0.001657446 0.002960121 -0.002352825 -0.002651750 -0.000838889 0.000347740 -0.001734716 -0.000018664 -0.000690060 0.000870739 -0.001316051 -0.002999917 -0.001002064 -0.000412418 0.003082934 0.001805693 -0.001036897 0.000202003 0.001031894 -0.003284464 -0.009286867 0.000833893 -0.000643857 0.001131004 0.002891298 0.000249472 -0.000626928 -0.003279458 -0.001838113 -0.000682968 -0.000535565 -0.001145082 0.000309844 -0.000103664 0.002097085 0.000403431 -0.001683277 0.000533472 -0.001373776 0.001144091 0.000292267 -0.000089031 -0.001288404 0.000879823 0.000629716 -0.000030410 -0.002930727 0.001119612 0.000607051 -0.001597143 -0.001016346 0.001024589 0.000447950 -0.000488585 -0.002528656 -0.002315394 -0.000745192 -0.009211750 0.001769409 -0.003321689 -0.001121982 -0.010444854 0.009406172 -0.003382843 0.008597255 0.008355412 0.001409554 -0.000180202 -0.000000397 0.000812402 0.000750220 0.000657271 -0.003379722 -0.000760325 0.002952580 0.000628803 -0.001510357 0.032997319 0.006444880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1367.63534581106 -1367.63535251166 -0.000006700597 -1367.63584445462 -0.000491942963 -1367.63584679926 -0.000002344644 -1367.63584810416 -0.000001304891 -1367.63585031370 -0.000002209547 -1367.63585054579 -0.000000232084 -1367.63585054956 -0.000000003774 -1367.63585054969 -0.000000000127 -1367.63585054973 -0.000000000039 -1367.63585054974 -0.000000000008 -1367.63585055 11 1.361524330206e+03 -7.484194822870e+03 2.614424761337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700854 -18.761830 -13.976723 -9.967727 -9.952127 -9.921556 -9.921270 -9.919322 -9.917256 -9.917249 -9.916492 -9.916138 -9.915501 -9.892983 -9.890318 -9.890111 -9.889940 -9.888869 -9.886554 -9.886226 -9.883972 -9.881850 -9.873882 -9.179881 -7.005571 -6.991958 -6.991620 -0.929076 -0.840432 -0.808794 -0.763193 -0.746454 -0.736012 -0.698426 -0.689968 -0.683798 -0.662933 -0.660215 -0.637549 -0.621953 -0.568556 -0.563204 -0.554611 -0.536967 -0.529961 -0.520511 -0.506701 -0.494433 -0.474251 -0.470953 -0.451455 -0.431101 -0.423309 -0.413652 -0.408348 -0.405711 -0.397607 -0.390783 -0.388278 -0.384153 -0.379836 -0.376607 -0.371466 -0.359078 -0.351685 -0.347611 -0.343715 -0.333039 -0.331671 -0.322644 -0.318859 -0.311818 -0.307401 -0.301421 -0.297258 -0.291762 -0.289835 -0.284231 -0.280087 -0.277447 -0.269827 -0.267105 -0.266110 -0.253241 -0.245543 -0.243781 -0.239287 -0.230555 -0.213088 -0.152236 -0.051403 -0.048995 -0.013533 0.044821 0.073282 0.078139 0.078597 0.085523 0.090742 0.098259 0.099392 0.101908 0.106729 0.111959 0.113853 0.118647 0.125864 0.129674 0.135352 0.142609 0.143605 0.147725 0.149490 0.151991 0.158108 0.160645 0.164625 0.170458 0.171629 0.174231 0.175060 0.180725 0.187379 0.189724 0.194509 0.196404 0.198745 0.204350 0.206803 0.212268 0.213125 0.219530 0.222793 0.232942 0.239409 0.240846 0.245809 0.249956 0.253648 0.256020 0.265635 0.271371 0.280865 0.284479 0.292143 0.296538 0.297940 0.300484 0.311005 0.315087 0.316803 0.321949 0.331894 0.338200 0.342663 0.347733 0.350715 0.356169 0.361857 0.364163 0.366511 0.377908 0.380023 0.388680 0.390551 0.398114 0.399116 0.406818 0.414837 0.421287 0.424254 0.426857 0.437115 0.440115 0.444958 0.450055 0.454782 0.461710 0.462949 0.481695 0.489584 0.490493 0.493904 0.504715 0.510980 0.519081 0.520823 0.534377 0.536675 0.558009 0.564958 0.568293 0.594105 0.597043 0.610657 0.611939 0.619745 0.631601 0.637013 0.659076 0.677080 0.690755 0.694457 0.698334 0.716330 0.727102 0.742444 0.752415 0.760118 0.776241 0.784102 0.790620 0.816031 0.817859 0.854614 0.876634 0.887607 0.898813 0.901316 0.925339 0.936828 0.944015 0.957377 0.964357 0.968987 0.978481 0.989511 1.006091 1.023309 1.039129 1.049158 1.052352 1.067558 1.074521 1.081734 1.096327 1.100129 1.109151 1.113717 1.122820 1.139621 1.151397 1.156802 1.163470 1.175075 1.182064 1.191592 1.195498 1.205178 1.215979 1.224891 1.260455 1.279179 1.285772 1.307492 1.316830 1.355196 1.379209 1.403995 1.425642 1.442547 1.475629 1.504340 1.522757 1.574031 1.697594 1.719499 5.877428 5.907846 5.912467 8.802671 22.287658 22.458735 22.498635 22.524711 22.565907 22.582287 22.602759 22.614157 22.621232 22.642944 22.647809 22.664651 22.683528 22.686186 22.695489 22.709621 22.711224 22.722466 22.742680 22.773434 31.612608 41.518602 217.703454 137.016904 29.118289 22.048026 15.956736 15.958403 15.954746 15.954897 15.954482 15.959332 15.954728 15.954622 15.957036 15.958040 15.957050 15.958749 15.956269 15.958485 15.957549 15.957022 15.957647 15.958384 15.958170 15.956730 21.398067 20.479147 20.497458 20.497497 2.508912 1.628914 1.884320 2.206579 1.463420 1.319837 1.698833 1.614627 1.572756 1.460097 1.602607 1.461394 1.719431 1.509867 1.475851 1.488403 1.434007 1.509186 1.311520 1.364847 1.113436 1.206294 1.380663 1.323592 1.164810 1.435141 1.337827 1.206730 1.232757 1.073103 1.236395 1.156618 1.238737 1.144124 1.033681 1.247216 1.142519 1.180631 1.415123 1.247414 1.345997 1.571901 1.179854 1.394005 1.319839 1.313522 1.203521 1.369175 1.192757 1.186488 1.846358 1.768952 1.150950 1.410787 2.364992 1.316834 1.322954 1.423418 1.354728 1.175659 2.013576 1.836529 1.752688 1.436709 1.528880 2.651218 1.552230 1.239825 1.568802 1.082463 1.150447 1.175621 1.144344 1.100800 1.143634 1.155021 1.116636 1.073030 1.227767 1.523432 1.323951 1.352755 1.171550 1.314546 1.284612 1.196950 1.459682 1.325679 1.260165 1.402841 1.306131 1.173061 1.304695 1.272232 1.352464 1.208883 1.467237 1.367538 1.412212 1.417256 1.329877 1.450081 1.222288 1.219681 1.367835 1.375671 1.338261 1.496600 1.391433 1.421901 1.424522 1.514933 1.313754 1.635357 1.552127 1.448972 1.560781 1.554837 1.432746 1.442793 1.408081 1.481936 1.580063 1.627412 1.531022 1.644275 1.671372 1.536332 1.742953 1.750669 1.837163 1.885365 1.846259 1.850209 1.926532 1.656461 1.760152 1.910657 1.932700 1.977267 1.793530 1.866406 2.222677 1.981184 2.148447 2.046728 1.884323 2.515359 2.162342 2.469271 2.151517 2.239349 2.191596 2.134585 2.380010 2.123453 2.267024 2.553255 2.143431 2.215074 2.159276 2.112207 2.155621 2.097404 2.105148 2.242396 2.081242 2.216047 2.911843 2.201251 2.743884 2.071796 2.138605 1.974675 2.791541 2.498607 1.822719 2.270983 2.085795 2.279969 2.198897 1.937709 2.430796 2.355003 2.614172 2.475088 2.593112 2.924285 2.904763 2.911427 2.709614 2.774239 2.843677 2.931000 2.951859 3.043829 3.004542 2.997218 2.992041 2.921760 3.065024 3.017922 3.081620 2.989757 2.895654 3.207409 2.978102 2.978061 2.931278 2.765808 2.887856 2.728240 2.703398 2.654599 2.775637 2.686865 2.693011 2.801885 2.815474 2.773940 2.728311 2.670981 2.722405 2.881341 2.848508 2.791443 2.869497 2.860955 2.859698 2.964444 2.832298 2.772859 2.898650 2.936132 3.041992 3.333453 3.035318 3.151162 4.135432 4.640231 16.519407 16.515695 16.580489 34.856473 57.407261 57.420493 57.411181 57.421307 57.408770 57.402765 57.414207 57.410537 57.408423 57.399080 57.404991 57.385892 57.368794 57.374556 57.395672 57.391094 57.383778 57.398269 57.388431 57.383968 80.070544 105.848631 561.911565 1.361524330206D+03 PT19367.300S 2017-12-19T03:50:44.000+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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22406 0.97423 1.01014 1.08560 0.92459 1.79304 1.79799 1.79807 0.22777 0.22731 0.22780 0.80371 0.86729 0.86297 0.74178 0.83834 0.86967 1.13231 0.85948 0.94264 0.91098 1.19298 1.10640 1.15863 0.39136 0.39428 0.37101 1.15952 0.83060 0.83213 0.85580 0.89228 0.92741 1.15808 0.06939 0.08424 0.35720 1.17431 0.81395 0.71560 0.64712 0.85352 0.88332 0.88752 0.01297 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22403 0.97453 1.01050 1.08690 0.92812 1.79774 1.78693 1.80291 0.22797 0.22863 0.22758 0.85658 0.72100 0.92236 0.87940 0.66725 0.97721 1.13236 0.85945 0.94414 0.92794 1.07666 1.14944 1.20726 0.29916 0.42423 0.42757 1.15927 0.83096 0.81046 0.79570 0.92278 1.02546 1.09333 0.08049 0.15937 0.29263 1.17432 0.81397 0.71556 0.65053 0.85141 0.89170 0.87440 0.01397 0.07198 0.05953 1.17430 0.81399 0.72045 0.57539 0.86890 0.87921 0.87946 0.06206 0.14119 0.03321 1.17442 0.81402 0.72915 0.61244 0.88676 0.84496 0.83224 0.09037 0.05982 0.09485 1.17439 0.81400 0.72973 0.55376 0.80147 0.89137 0.88869 0.00265 0.07379 0.09606 1.17429 0.81418 0.72068 0.66232 0.90560 0.85542 0.89830 0.18912 0.06202 0.18357 1.17429 0.81418 0.72192 0.63777 0.88317 0.90427 0.87074 0.15363 0.20088 0.12119 1.17431 0.81412 0.72553 0.62405 0.91209 0.85064 0.89280 0.20354 0.04804 0.15654 1.17431 0.81414 0.72447 0.62981 0.87479 0.91168 0.87046 0.12600 0.20044 0.12415 1.17430 0.81426 0.72290 0.62786 0.86778 0.87519 0.90989 0.08226 0.13292 0.20901 1.17431 0.81424 0.72306 0.62656 0.89123 0.89423 0.86189 0.14848 0.16095 0.11239 1.17430 0.81424 0.72143 0.63712 0.85918 0.89680 0.89871 0.06910 0.15250 0.16015 1.17431 0.81425 0.72243 0.63061 0.84840 0.88712 0.91305 0.06595 0.16466 0.17937 1.17432 0.81413 0.73517 0.64301 0.84379 0.89761 0.89731 0.07277 0.16156 0.14587 1.17447 0.81385 0.74154 0.63361 0.82850 0.77263 0.93893 0.04703 0.08206 0.22584 1.17440 0.81396 0.75712 0.39271 0.84831 0.89273 0.84730 -0.01557 -0.09537 -0.08828 1.17440 0.81402 0.75412 0.55378 0.85928 0.88989 0.85918 0.21642 0.08500 0.21115 1.17438 0.81402 0.75092 0.55599 0.85179 0.90561 0.85469 0.12527 0.15236 0.20355 1.17438 0.81410 0.75308 0.52014 0.84314 0.91616 0.85794 0.05856 0.13121 0.14022 1.17438 0.81408 0.75244 0.52704 0.87480 0.88511 0.85708 0.20150 -0.01700 0.14252 1.17452 0.81399 0.75167 0.64688 0.85037 0.77745 0.89976 0.09325 -0.00278 0.10253 0.51746 0.27046 0.51590 0.24787 0.51992 0.27909 0.51366 0.30833 0.51466 0.28981 0.51446 0.28735 0.51510 0.28139 0.51303 0.28843 0.51342 0.28506 0.51508 0.26735 0.51589 0.28565 0.51220 0.28900 0.51540 0.28028 0.51471 0.28514 0.51389 0.28869 0.51493 0.28635 0.51465 0.28657 0.51345 0.30016 0.51339 0.29209 0.51476 0.28408 0.51479 0.26960 0.51159 0.27362 0.51800 0.27287 0.48829 0.16925 0.51437 0.24284 0.51221 0.21556 0.51183 0.23427 0.51172 0.23497 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 Cl O 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 H H H -0.063477 -0.448204 -0.170458 -0.117363 -0.148160 -0.139036 -0.025901 -0.465502 -0.482045 -0.401647 -0.450232 -0.416381 -0.407349 -0.383531 -0.400158 -0.385549 -0.258457 0.472687 -0.417259 -0.388597 -0.208928 -0.211951 -0.107639 0.212078 0.236229 0.200995 0.178014 0.195533 0.198192 0.203516 0.198543 0.201510 0.217572 0.198455 0.198801 0.204322 0.200155 0.197412 0.198721 0.198778 0.186398 0.194515 0.201161 0.215608 0.214794 0.209131 0.342456 0.242792 0.272233 0.253909 0.253312 0.00000 -7.49673079e-01 3.93165854e-01 1.44710879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9055 0.9993 0.3678 2.1828 -147.3610 -156.1203 -140.0379 6.2654 -1.7965 1.7226 0.4788 -8.2806 7.8018 6.2654 -1.7965 1.7226 -0.4200 142.9294 -41.7285 -34.6191 90.8811 -31.5754 11.3073 46.6431 -9.7309 14.6091 -7864.7268 -3668.2625 -1646.4179 1235.9121 -573.3476 1100.1541 -267.6796 -458.7189 -278.7129 -2012.6743 -1580.1538 -838.4769 -8.6703 -143.6087 365.4673 0 -1367.6358505 3.466E-9 1.181E-5 0.3559601,-6.1564096,5.8004495,4.6581378,-1.3356845,1.2807106 C01 [X(C20H28Cl1N1O1)] -0.7496731 0.3931659 0.1447109 @ -0.000003095 -0.000001098 -0.000002936 0.000021183 -0.000003195 0.000010322 -0.000046538 0.000006639 0.000030808 0.000020458 0.000002378 0.000008760 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-0.000005302 0.000009483 -0.000002034 -0.000006930 0.000004934 -0.000008388 -0.000003266 -0.000003004 -0.000000125 -0.000004310 -0.000001557 -0.000007921 -0.000001859 -0.000001075 -0.000003449 -0.000006018 0.000000447 -0.000000094 -0.000002296 0.000001128 -0.000002144 -0.000001031 -0.000002640 -0.000002175 -0.000003642 -0.000003679 0.000002366 0.000002528 0.000002918 -0.000003391 -0.000001310 -0.000001002 -0.000001126 -0.000005778 -0.000000730 -0.000001271 -0.000005226 -0.000006515 -0.000009586 0.000008562 -0.000006450 -0.000010379 -0.000003515 -0.000000779 -0.000002651 -0.000015174 0.000006068 0.000010663 0.000014605 -0.000000754 0.000002976 0.000012263 0.000006624 0.000011576 0.000012997 0.000002935 -0.000004446 -0.000002273 0.000003236 -0.000002691 0.000001874 305.6730999999998 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,19,20,21,22,16,18,23,4,5,6,7,17,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:51ClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s2s16;s17;s18;s18;s19;s20;s1s21s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000233855 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6730999999998 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,19,20,21,22,16,18,23,4,5,6,7,17,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:51ClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s2s16;s17;s18;s18;s19;s20;s1s21s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25429.inp" -scrdir="/scratch/" chk=000233855-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 000233855 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 35 16 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 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 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| 0.000434 0.000096 0.096740 0.023746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.823314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.6098593137 294 676 294 90 90 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 C20H28ClNO 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 0 305.6730999999998 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,19,20,21,22,16,18,23,4,5,6,7,17,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:51ClONCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s2s16;s17;s18;s18;s19;s20;s1s21s22;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s2;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3505433 0.1377730 0.1140163 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= 19701 NPrTT= 97586 LenC2= 17353 LenP2D= 54155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.76D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 277 278 278 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1367.17971589839 -1367.13920942259 0.040506475802 -1367.48066724324 -0.341457820647 -1367.59604215897 -0.115374915733 -1367.62794002295 -0.031897863972 -1367.63477649151 -0.006836468569 -1367.63545428955 -0.000677798041 -1367.63548381088 -0.000029521324 -1367.63548727563 -0.000003464750 -1367.63584193222 -0.000354656589 -1367.63584894794 -0.000007015726 -1367.63584828902 0.000000658918 -1367.63584916152 -0.000000872496 -1367.63584917402 -0.000000012499 -1367.63584917543 -0.000000001407 -1367.63584917557 -0.000000000141 -1367.63584917552 0.000000000047 -1367.63584918 17 1.361524307161e+03 -7.484195098203e+03 2.614425082553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 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= 402652376 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= 790000000 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. 153 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 3.06D+02 5.82D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 4.97D+01 1.66D+00. 153 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 3.62D-01 8.75D-02. 153 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 3.34D-04 3.00D-03. 77 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 5.15D-08 2.03D-05. 5 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 5.39D-12 1.95D-07. 1 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.33D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 695 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.645 -29.444 215.289 3.805 8.621 190.608 401.519 -71.371 346.789 4.559 34.219 381.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11336.800S 2017-12-19T04:38:16.000+01:00 -100.70085 -18.76184 -13.97670 -9.96772 -9.95214 -9.92155 -9.92127 -9.91932 -9.91725 -9.91724 -9.91649 -9.91614 -9.91550 -9.89298 -9.89032 -9.89011 -9.88994 -9.88887 -9.88656 -9.88623 -9.88397 -9.88185 -9.87387 -9.17988 -7.00557 -6.99195 -6.99161 -0.92909 -0.84042 -0.80879 -0.76319 -0.74646 -0.73601 -0.69843 -0.68997 -0.68380 -0.66292 -0.66021 -0.63755 -0.62195 -0.56856 -0.56320 -0.55461 -0.53696 -0.52996 -0.52051 -0.50670 -0.49443 -0.47425 -0.47095 -0.45146 -0.43110 -0.42331 -0.41365 -0.40835 -0.40572 -0.39761 -0.39078 -0.38828 -0.38415 -0.37983 -0.37661 -0.37147 -0.35908 -0.35168 -0.34761 -0.34371 -0.33304 -0.33167 -0.32264 -0.31886 -0.31181 -0.30740 -0.30142 -0.29726 -0.29176 -0.28983 -0.28423 -0.28009 -0.27744 -0.26982 -0.26710 -0.26611 -0.25324 -0.24554 -0.24378 -0.23928 -0.23056 -0.21309 -0.15222 -0.05141 -0.04899 -0.01353 0.04481 0.07330 0.07814 0.07860 0.08552 0.09074 0.09826 0.09941 0.10191 0.10673 0.11196 0.11386 0.11865 0.12586 0.12967 0.13535 0.14261 0.14361 0.14773 0.14949 0.15199 0.15811 0.16064 0.16462 0.17046 0.17163 0.17423 0.17506 0.18072 0.18738 0.18973 0.19451 0.19641 0.19875 0.20436 0.20680 0.21227 0.21313 0.21954 0.22280 0.23295 0.23941 0.24085 0.24581 0.24996 0.25366 0.25604 0.26563 0.27137 0.28087 0.28448 0.29215 0.29654 0.29794 0.30050 0.31101 0.31512 0.31681 0.32196 0.33189 0.33821 0.34267 0.34773 0.35073 0.35616 0.36185 0.36417 0.36652 0.37791 0.38002 0.38868 0.39054 0.39811 0.39913 0.40681 0.41484 0.42130 0.42425 0.42686 0.43712 0.44011 0.44495 0.45007 0.45478 0.46170 0.46296 0.48169 0.48957 0.49049 0.49390 0.50472 0.51098 0.51909 0.52083 0.53440 0.53668 0.55801 0.56494 0.56829 0.59409 0.59704 0.61066 0.61194 0.61975 0.63162 0.63699 0.65907 0.67709 0.69075 0.69446 0.69834 0.71634 0.72711 0.74244 0.75242 0.76011 0.77624 0.78407 0.79064 0.81602 0.81786 0.85462 0.87664 0.88760 0.89881 0.90132 0.92533 0.93682 0.94402 0.95738 0.96436 0.96900 0.97849 0.98950 1.00611 1.02331 1.03913 1.04918 1.05235 1.06756 1.07452 1.08175 1.09634 1.10012 1.10915 1.11372 1.12283 1.13962 1.15141 1.15682 1.16346 1.17507 1.18206 1.19159 1.19551 1.20519 1.21598 1.22489 1.26047 1.27918 1.28577 1.30749 1.31683 1.35520 1.37923 1.40399 1.42564 1.44255 1.47562 1.50434 1.52276 1.57403 1.69760 1.71951 5.87741 5.90782 5.91246 8.80266 22.28766 22.45874 22.49864 22.52471 22.56591 22.58229 22.60276 22.61416 22.62124 22.64294 22.64781 22.66465 22.68353 22.68619 22.69549 22.70962 22.71123 22.72247 22.74268 22.77344 31.61263 41.51859 217.70346 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 Cl O 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 H H H -0.063525 -0.448211 -0.170183 -0.117266 -0.148263 -0.138799 -0.026284 -0.465743 -0.481714 -0.401684 -0.449968 -0.416442 -0.407350 -0.383454 -0.400331 -0.385747 -0.258556 0.472661 -0.417029 -0.388721 -0.209021 -0.211948 -0.107473 0.212070 0.236225 0.200883 0.178070 0.195578 0.198248 0.203458 0.198466 0.201494 0.217535 0.198423 0.198749 0.204324 0.200182 0.197393 0.198712 0.198778 0.186397 0.194580 0.201196 0.215649 0.214824 0.209152 0.342470 0.242716 0.272242 0.253970 0.253268 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 Cl O N C C C C C C C C C C C C C C C C C C C C -0.063525 -0.105741 -0.170183 0.094804 0.087962 0.062084 0.151786 -0.071916 -0.079790 0.017345 -0.052796 -0.011936 -0.011244 0.001721 -0.004556 0.044726 -0.049404 0.472661 -0.174313 -0.116479 0.044949 0.041320 -0.107473 0.00000 8.24587588e-01 -1.87944267e-01 1.48627196e-01 2.64645321e+02 -2.94440886e+01 2.15288647e+02 3.80461621e+00 8.62088268e+00 1.90608012e+02 -6.1960 0.0017 0.0017 0.0024 1.7033 8.1835 14.4258 24.3271 41.1060 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 13.6921 24.1108 40.9306 47.3055 76.1189 86.9000 98.7148 115.8409 150.3992 159.9628 187.3442 215.7691 243.6323 254.6107 268.0829 281.4357 294.4305 311.4065 332.6296 344.9335 350.3371 378.5335 381.1007 409.8611 417.4575 428.3027 439.8260 461.7529 479.6804 500.0206 527.0821 540.7758 566.5550 606.5778 621.2762 640.1815 660.8133 720.9081 766.8555 773.3161 784.2998 794.0571 816.9656 828.1706 835.1050 835.9198 853.7847 878.9095 893.5078 906.8326 917.0578 928.8423 939.3885 947.9207 962.7532 970.6768 980.3609 983.8991 1001.2599 1006.6740 1012.9010 1049.6668 1055.1513 1061.5667 1069.7382 1077.2479 1087.8107 1092.4638 1102.8484 1107.1763 1114.3821 1135.9039 1139.9751 1156.0994 1179.7883 1183.4114 1193.5628 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