Gaussian 09 GINC-KIMIK2029 CBGUSER 000213564 EM64L-G09RevD.01 16-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 433.78239999999965 0 1 AuxInfo=1/0/N:19,29,31,16,25,27,30,26,10,11,14,18,12,13,24,28,21,20,23,22,15,17,9,1,7,6,8,4,5,3,2/E:(9,10)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClSOO1O1NNNCCCCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s6s10;s6s11;s6;s4s7s9;s14;s3s5s7;s8s16;s7;s8;s8;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s24;s25;s26;s27;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31515.inp" -scrdir="/scratch/" chk=000213564.chk nprocshared=4 mem=7GB #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 000213564 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 35 32 16 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 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 34.9688527 31.9720718 15.9949146 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 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 3 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 R56 R57 R58 R59 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 16 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 29 30 31 28 22 23 9 17 15 17 12 13 14 15 17 19 18 20 21 10 11 15 12 32 33 13 34 35 36 37 38 39 16 40 41 18 42 43 44 45 46 47 48 22 24 23 25 26 27 28 49 29 50 30 51 31 52 30 31 53 54 55 1.7303 1.7469 1.7479 1.4837 1.3908 1.2027 1.1963 1.5004 1.501 1.5011 1.4217 1.4289 1.4759 1.4937 1.417 1.4263 1.5246 1.5246 1.551 1.537 1.1059 1.1134 1.537 1.1133 1.106 1.1119 1.1145 1.1138 1.1142 1.5373 1.1114 1.1146 1.5361 1.1083 1.1092 1.1149 1.1201 1.1045 1.1045 1.1065 1.4131 1.415 1.4082 1.4138 1.3933 1.3951 1.3917 1.0907 1.393 1.0941 1.3991 1.0933 1.3969 1.0921 1.3946 1.3994 1.0903 1.0877 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 22 9 12 12 13 15 15 17 18 18 20 3 3 3 10 10 11 9 9 9 12 12 32 9 9 9 13 13 34 6 6 6 10 10 36 6 6 6 11 11 38 6 6 6 16 16 40 4 4 7 14 14 14 18 18 42 3 3 5 8 8 8 16 16 44 7 7 7 46 46 47 8 8 22 8 8 23 2 2 20 2 2 21 20 20 28 21 21 29 22 22 30 23 23 31 1 1 24 25 25 31 26 26 28 27 27 29 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 23 17 13 14 14 17 19 19 20 21 21 10 11 15 11 15 15 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 16 40 41 40 41 41 7 9 9 18 42 43 42 43 43 5 7 7 16 44 45 44 45 45 46 47 48 47 48 48 22 24 24 23 25 25 20 26 26 21 27 27 28 49 49 29 50 50 30 51 51 31 52 52 24 30 30 31 53 53 28 54 54 29 55 55 102.1099 111.4777 110.5337 111.1193 110.683 112.5057 124.7093 122.785 118.068 118.6366 122.8872 106.838 106.7847 103.7164 113.069 112.777 112.8252 110.08 111.5812 108.4722 110.6841 110.2154 105.6991 110.2834 108.4357 111.5543 110.1423 110.5761 105.7307 109.4223 108.2396 112.8767 109.3632 109.7119 107.1469 109.4379 112.9452 108.1003 109.7717 109.1716 107.3228 109.8073 113.005 109.1053 109.7472 108.9272 106.1187 125.1337 129.8821 104.9842 112.4729 110.2107 109.0135 108.7223 110.3493 105.8628 122.7139 107.3159 129.9702 112.0162 109.0648 109.5495 110.3063 109.7048 106.018 110.5664 110.5715 109.661 108.4978 108.7459 108.7501 122.2764 119.7193 117.9705 122.0311 119.889 118.0382 121.2618 116.9285 121.7038 121.4836 117.0161 121.4132 119.0608 120.7806 120.1522 120.3622 119.8707 119.7646 120.2233 120.3728 119.4012 119.8239 120.2896 119.8857 118.2637 118.6765 123.0595 120.7935 119.4268 119.7779 117.9402 120.9135 121.1463 119.5251 120.1647 120.3101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 17 17 17 9 9 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 17 17 19 19 15 15 19 19 15 15 15 17 17 17 20 20 20 21 21 21 18 18 21 21 18 18 20 20 3 3 3 11 11 11 15 15 15 3 3 3 10 10 10 15 15 15 3 3 10 10 11 11 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 6 6 6 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 8 8 24 24 8 8 22 22 8 8 25 25 8 8 23 23 2 2 20 20 2 2 21 21 20 20 49 49 21 21 50 50 22 22 51 51 23 23 52 52 1 1 24 24 25 25 53 53 2 2 2 2 3 3 3 3 3 6 6 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 22 22 23 23 9 9 9 17 17 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 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 18 18 18 18 18 18 18 18 18 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 20 26 21 27 10 11 15 5 7 10 36 37 10 36 37 11 38 39 11 38 39 16 40 41 16 40 41 4 9 4 9 3 5 3 5 46 47 48 46 47 48 16 44 45 16 44 45 22 24 22 24 23 25 23 25 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 4 7 4 7 4 7 6 36 37 6 36 37 6 36 37 6 38 39 6 38 39 6 38 39 18 42 43 18 42 43 18 42 43 8 44 45 8 44 45 8 44 45 2 26 2 26 28 49 28 49 2 27 2 27 29 50 29 50 30 51 30 51 31 52 31 52 1 30 1 30 31 53 31 53 28 54 28 54 29 55 29 55 26 54 26 54 27 55 27 55 25.7879 -157.8936 -25.8419 157.5066 -119.4524 119.2896 -0.0968 -179.9384 0.0621 -62.6219 178.2767 59.8542 174.0802 54.9789 -63.4436 62.3346 -60.2768 -178.8673 -174.1151 63.2735 -55.317 -81.2153 41.6772 159.4693 155.5726 -81.5349 36.2571 179.8884 -0.0627 -0.0876 179.9613 0.0036 -179.9958 179.9802 -0.0193 -119.9363 119.8808 -0.0319 60.0901 -60.0929 179.9944 -78.8313 43.567 159.1952 94.0502 -143.5515 -27.9233 156.6512 -25.5061 -15.907 161.9358 -156.6313 25.7656 15.8867 -161.7165 -170.0707 66.6295 -49.4059 -52.8881 -176.1878 67.7768 76.6156 -46.6842 -162.7196 169.9305 49.2548 -66.7818 52.7165 -67.9592 176.0043 -76.7626 162.5618 46.5252 -179.8551 0.0928 -64.6492 115.2987 64.9794 -115.0728 56.655 175.0591 -67.6915 -179.5226 -61.1185 56.131 -62.9558 55.4484 172.6978 -56.1953 68.2881 -174.327 63.4525 -172.0641 -54.6792 179.9492 -55.5674 61.8175 -63.4656 58.0302 173.8113 171.7399 -66.7643 49.0168 55.9589 177.4547 -66.7642 -75.8876 162.4237 45.9969 161.7719 40.0832 -76.3435 46.081 -75.6077 167.9656 -8.3609 175.4974 173.7603 -2.3813 -176.8918 2.1838 1.0431 -179.8813 8.4175 -175.0781 -173.9368 2.5676 176.0932 -4.4837 -1.6048 177.8184 -174.093 5.3046 2.2081 -178.3943 174.7429 -4.9329 -1.9111 178.4131 -179.7439 0.461 1.1746 -178.6205 0.0087 -179.5093 -179.4151 1.0669 -0.6477 179.3387 179.9489 -0.0648 0.2422 -179.8768 179.9194 -0.1996 179.5284 -0.4579 -0.6773 179.3364 0.6955 -179.1853 -179.7882 0.331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 29403 NPrTT= 147874 LenC2= 22789 LenP2D= 68528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 4.40D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00334 0.00381 0.00470 0.00523 0.00555 0.00627 0.00640 0.00783 0.00978 0.01092 0.01160 0.01391 0.01407 0.01552 0.01661 0.01756 0.01804 0.01868 0.01923 0.02032 0.02052 0.02095 0.02108 0.02117 0.02125 0.02134 0.02140 0.02144 0.02151 0.02159 0.02182 0.02228 0.02336 0.03176 0.03839 0.04032 0.04141 0.04209 0.04336 0.04567 0.04740 0.04840 0.05086 0.05441 0.05462 0.05591 0.05845 0.06006 0.06590 0.07267 0.07346 0.07610 0.07652 0.08072 0.08108 0.08138 0.08791 0.08880 0.09235 0.09299 0.09415 0.11195 0.12093 0.12300 0.12839 0.13085 0.13098 0.15057 0.15426 0.15885 0.15987 0.15991 0.15998 0.16001 0.16004 0.16023 0.16044 0.16091 0.16595 0.18194 0.19437 0.20474 0.21155 0.22038 0.22298 0.22520 0.22689 0.23134 0.23390 0.23674 0.24099 0.24499 0.24651 0.24984 0.25003 0.25067 0.25290 0.25309 0.26570 0.27416 0.27757 0.28301 0.28685 0.28988 0.29098 0.29538 0.30093 0.30596 0.31468 0.31533 0.31805 0.31992 0.32060 0.32133 0.32160 0.32200 0.32238 0.32256 0.32348 0.32444 0.32532 0.32665 0.32747 0.32830 0.32977 0.32987 0.33031 0.33155 0.33190 0.33198 0.33984 0.34433 0.34535 0.34574 0.34788 0.34886 0.35091 0.35149 0.35201 0.38168 0.39203 0.40488 0.40885 0.41178 0.41444 0.42495 0.44083 0.44390 0.44944 0.45251 0.46015 0.46112 0.46375 0.46781 0.48749 0.51470 0.94034 1.05121 RFO step: Lambda=-6.72069151D-08. 1 2 0.00133427 0.00000063 0.00000035 0.00000013 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 R55 R56 R57 R58 R59 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 A107 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 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1.92716 1.87622 1.89770 1.91793 1.91819 2.10531 2.11539 2.06241 2.10234 2.12337 2.05737 2.07168 2.09472 2.11444 2.07350 2.08888 2.11927 2.08547 2.10705 2.09060 2.10820 2.09217 2.08272 2.10667 2.08664 2.08961 2.09470 2.08455 2.10382 2.06263 2.07735 2.14315 2.10415 2.08252 2.09634 2.05331 2.11415 2.11572 2.08168 2.09559 2.10588 0.65825 -2.55591 -0.64019 2.56010 -2.10126 2.08667 -0.00822 -3.13861 0.00392 -1.06116 -3.14015 1.07601 2.96600 0.88701 -1.18002 1.06468 -1.07306 3.13501 -2.96376 1.18169 -0.89342 -1.42468 0.73084 2.77853 2.62148 -1.50618 0.54150 3.13366 -0.00786 -0.00437 3.13730 0.00267 -3.13797 3.14077 0.00013 -2.09576 2.08846 -0.00393 1.04974 -1.04921 3.14158 -1.07383 1.11515 -3.10272 2.29694 -1.79727 0.26805 2.70974 -0.44536 -0.66141 2.46667 -2.69063 0.46749 0.68095 -2.44412 -2.95611 1.18084 -0.87012 -0.89118 -3.03742 1.19481 1.34674 -0.79949 -2.85045 2.96104 0.87696 -1.17612 0.89790 -1.18618 3.04392 -1.33979 2.85931 0.80623 -3.13207 0.00945 -1.10120 2.04032 1.11656 -2.02511 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0.00009 0.00011 0.00012 -0.00008 0.00021 -0.00005 0.00025 -0.00015 0.00015 0.00005 0.00010 0.00006 0.00004 0.00009 0.00005 0.00005 0.00010 0.00006 0.00006 0.00008 0.00010 0.00002 0.00004 0.00006 0.00000 0.00002 0.00004 -0.00027 -0.00034 -0.00028 -0.00038 -0.00045 -0.00039 -0.00041 -0.00048 -0.00041 -0.00044 -0.00046 -0.00041 -0.00042 -0.00044 -0.00039 -0.00050 -0.00052 -0.00046 0.00022 0.00016 0.00008 0.00002 -0.00014 -0.00015 0.00000 -0.00001 0.00013 0.00003 0.00012 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00006 -0.00010 0.00000 -0.00004 -0.00012 -0.00009 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00005 -0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00004 0.00005 0.00007 0.00008 -0.00001 0.00003 -0.00003 0.00001 3.45372 3.46826 3.47483 2.86090 2.65401 2.37336 2.34192 2.80198 2.80627 2.80645 2.65319 2.68506 2.77196 2.80394 2.68894 2.70565 2.91778 2.91747 2.91305 2.91891 2.08917 2.08830 2.91688 2.08860 2.08890 2.08836 2.11101 2.10952 2.08746 2.92218 2.11011 2.08891 2.92267 2.09394 2.08981 2.09751 2.08105 2.08367 2.08367 2.08197 2.69208 2.68759 2.68775 2.68600 2.65993 2.66169 2.65547 2.06371 2.66744 2.06701 2.67415 2.06863 2.67210 2.06960 2.65690 2.66965 2.06994 2.06480 2.06839 1.69654 1.91810 1.94285 1.97736 1.97982 1.96462 2.17608 2.14247 2.08364 2.08688 2.08968 1.88459 1.88756 1.80037 1.93523 1.97338 1.97380 1.94409 1.92781 1.86728 1.92549 1.90944 1.88791 1.94470 1.87219 1.92724 1.90505 1.92536 1.88753 1.92875 1.90252 1.94592 1.89316 1.91690 1.87500 1.92337 1.95423 1.89070 1.91588 1.89459 1.88356 1.96051 1.95235 1.88219 1.90967 1.88885 1.86660 2.19317 2.23325 1.85677 1.94755 1.93270 1.89820 1.87799 1.94483 1.86085 2.18448 1.88486 2.21384 1.96238 1.95097 1.86859 1.93453 1.85336 1.88858 1.92669 1.92719 1.87622 1.89771 1.91796 1.91816 2.10528 2.11547 2.06236 2.10224 2.12348 2.05736 2.07166 2.09474 2.11446 2.07355 2.08882 2.11928 2.08552 2.10706 2.09054 2.10821 2.09224 2.08265 2.10668 2.08665 2.08959 2.09469 2.08455 2.10383 2.06265 2.07738 2.14310 2.10416 2.08247 2.09637 2.05333 2.11411 2.11573 2.08167 2.09558 2.10589 0.65823 -2.55587 -0.64037 2.56001 -2.10156 2.08640 -0.00850 -3.13878 0.00416 -1.06111 -3.14011 1.07605 2.96609 0.88709 -1.17994 1.06457 -1.07323 3.13492 -2.96393 1.18146 -0.89358 -1.42557 0.72999 2.77777 2.62061 -1.50701 0.54077 3.13386 -0.00794 -0.00413 3.13725 0.00257 -3.13765 3.14064 0.00043 -2.09658 2.08765 -0.00473 1.04897 -1.04999 3.14082 -1.07314 1.11578 -3.10207 2.29771 -1.79656 0.26878 2.70951 -0.44544 -0.66171 2.46652 -2.69061 0.46752 0.68104 -2.44402 -2.95620 1.18077 -0.87020 -0.89124 -3.03745 1.19476 1.34660 -0.79961 -2.85058 2.96107 0.87701 -1.17606 0.89791 -1.18615 3.04397 -1.33971 2.85942 0.80635 -3.13215 0.00966 -1.10124 2.04057 1.11641 -2.02496 0.96945 3.05411 -1.18461 3.11699 -1.08154 0.96294 -1.09134 0.99332 3.03780 -0.97896 1.18124 -3.04692 1.08547 -3.03752 -0.98249 -3.12609 -0.96590 1.08913 -0.99743 1.09409 3.13338 3.10653 -1.08514 0.95415 1.07852 -3.11315 -1.07386 -1.05632 3.02901 0.98172 3.10337 0.90552 -1.14177 1.06933 -1.12852 3.10737 -0.11168 3.10328 3.04288 -0.02535 -3.13938 -0.00999 -0.01083 3.11856 0.07688 -3.12457 -3.08063 0.00110 -3.12386 0.03228 0.03386 -3.09319 -3.02223 0.09441 0.04504 -3.12150 3.04697 -0.07836 -0.03425 3.12360 -3.12438 0.02886 0.02930 -3.10065 -0.03602 3.12583 3.09111 -0.03022 -0.02696 3.11005 3.13962 -0.00655 0.03227 -3.11851 -3.12576 0.00664 -3.13974 0.00644 -0.00988 3.13629 0.00238 -3.12997 3.12355 -0.00880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.004915 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047327e-07 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 R55 R56 R57 R58 R59 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 16 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 29 30 31 28 22 23 9 17 15 17 12 13 14 15 17 19 18 20 21 10 11 15 12 32 33 13 34 35 36 37 38 39 16 40 41 18 42 43 44 45 46 47 48 22 24 23 25 26 27 28 49 29 50 30 51 31 52 30 31 53 54 55 1.8277 1.8353 1.8388 1.514 1.4044 1.2559 1.2393 1.4828 1.485 1.4852 1.404 1.4209 1.4668 1.4838 1.4228 1.4317 1.544 1.5438 1.5415 1.5446 1.1055 1.1051 1.5435 1.1053 1.1054 1.1051 1.1171 1.1163 1.1046 1.5464 1.1166 1.1054 1.5466 1.1081 1.1059 1.11 1.1013 1.1026 1.1026 1.1017 1.4246 1.4222 1.4223 1.4214 1.4076 1.4085 1.4052 1.0921 1.4115 1.0938 1.4151 1.0947 1.414 1.0952 1.406 1.4127 1.0954 1.0926 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A107 22 9 12 12 13 15 15 17 18 18 20 3 3 3 10 10 11 9 9 9 12 12 32 9 9 9 13 13 34 6 6 6 10 10 36 6 6 6 11 11 38 6 6 6 16 16 40 4 4 7 14 14 14 18 18 42 3 3 5 8 8 8 16 16 44 7 7 7 46 46 47 8 8 22 8 8 23 2 2 20 2 2 21 20 20 28 21 21 29 22 22 30 23 23 31 1 1 24 25 25 31 26 26 28 27 27 29 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 23 17 13 14 14 17 19 19 20 21 21 10 11 15 11 15 15 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 16 40 41 40 41 41 7 9 9 18 42 43 42 43 43 5 7 7 16 44 45 44 45 45 46 47 48 47 48 48 22 24 24 23 25 25 20 26 26 21 27 27 28 49 49 29 50 50 30 51 51 31 52 52 24 30 30 31 53 53 28 54 54 29 55 55 97.205 109.9 111.3154 113.2975 113.4361 112.5668 124.6802 122.7526 119.3826 119.5683 119.733 107.9781 108.1466 103.1516 110.8839 113.0666 113.0914 111.3881 110.4555 106.9873 110.3235 109.4033 108.1682 111.4219 107.2702 110.4208 109.1522 110.3149 108.1483 110.5078 109.0043 111.4938 108.4716 109.8316 107.4301 110.1997 111.9698 108.3322 109.7698 108.5504 107.9209 112.331 111.8547 107.8452 109.4171 108.2264 106.9452 125.6629 127.9515 106.3856 111.593 110.7328 108.7599 107.6025 111.4261 106.6164 125.1649 107.993 126.8421 112.4432 111.7764 107.0593 110.8427 106.1864 108.2109 110.3935 110.4179 107.4994 108.7304 109.8892 109.9042 120.6253 121.2027 118.1676 120.455 121.6601 117.8784 118.6988 120.0186 121.1487 118.803 119.6839 121.4251 119.4886 120.725 119.7827 120.7911 119.8724 119.3313 120.7033 119.5556 119.7258 120.0175 119.436 120.5399 118.1799 119.0235 122.7933 120.5592 119.3194 120.1112 117.6458 121.1319 121.2218 119.2712 120.0685 120.6582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 22 22 17 17 17 9 9 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 17 17 19 19 15 15 19 19 15 15 15 17 17 17 20 20 20 21 21 21 18 18 21 21 18 18 20 20 3 3 3 11 11 11 15 15 15 3 3 3 10 10 10 15 15 15 3 3 10 10 11 11 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 6 6 6 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 8 8 24 24 8 8 22 22 8 8 25 25 8 8 23 23 2 2 20 20 2 2 21 21 20 20 49 49 21 21 50 50 22 22 51 51 23 23 52 52 1 1 24 24 25 25 53 2 2 2 2 3 3 3 3 3 6 6 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 22 22 23 23 9 9 9 17 17 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 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 18 18 18 18 18 18 18 18 18 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 20 26 21 27 10 11 15 5 7 10 36 37 10 36 37 11 38 39 11 38 39 16 40 41 16 40 41 4 9 4 9 3 5 3 5 46 47 48 46 47 48 16 44 45 16 44 45 22 24 22 24 23 25 23 25 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 4 7 4 7 4 7 6 36 37 6 36 37 6 36 37 6 38 39 6 38 39 6 38 39 18 42 43 18 42 43 18 42 43 8 44 45 8 44 45 8 44 45 2 26 2 26 28 49 28 49 2 27 2 27 29 50 29 50 30 51 30 51 31 52 31 52 1 30 1 30 31 53 31 53 28 54 28 54 29 55 29 55 26 54 26 54 27 55 27 37.715 -146.443 -36.6799 146.683 -120.3933 119.5574 -0.4708 -179.8289 0.2245 -60.7999 -179.9171 61.651 169.9391 50.8218 -67.61 61.0015 -61.482 179.623 -169.8108 67.7057 -51.1893 -81.6284 41.874 159.1978 150.1997 -86.2979 31.0259 179.5452 -0.4504 -0.2504 179.754 0.1529 -179.7925 179.9531 0.0077 -120.0784 119.6601 -0.2253 60.1459 -60.1156 179.999 -61.526 63.8934 -177.7728 131.6047 -102.9759 15.3579 155.2565 -25.5173 -37.8961 141.3301 -154.1615 26.7852 39.0157 -140.0376 -169.3729 67.6572 -49.854 -51.0611 -174.0311 68.4578 77.1626 -45.8074 -163.3185 169.6554 50.2464 -67.3867 51.4458 -67.9632 174.4038 -76.7645 163.8265 46.1935 -179.4542 0.5413 -63.094 116.9015 63.9741 -116.0304 55.5423 174.9819 -67.8763 178.5878 -61.9726 55.1692 -62.5317 56.9078 174.0497 -56.0933 67.6756 -174.5812 62.1915 -174.0395 -56.2963 -179.1119 -55.3429 62.4003 -57.1328 62.7067 179.5454 178.0128 -62.1478 54.691 61.8177 -178.3429 -61.5041 -60.4974 173.5759 56.2719 177.8342 51.9075 -65.3965 61.2967 -64.63 178.066 -6.4115 177.7953 174.3393 -1.4538 -179.8651 -0.5638 -0.6205 178.6808 4.3976 -179.0263 -176.5141 0.0621 -178.9823 1.8505 1.941 -177.2262 -173.1577 5.4154 2.5805 -178.8464 174.5853 -4.4845 -1.9612 178.969 -179.0125 1.6564 1.6796 -177.6515 -2.0642 179.0953 177.1075 -1.733 -1.5422 178.196 179.8871 -0.3747 1.8481 -178.6762 -179.0925 0.3832 -179.8961 0.3659 -0.5705 179.6916 0.1369 -179.3356 178.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.78239999999965 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0.01083 0.00237 0.00921 -0.10425 -0.03328 0.14243 -0.00952 -0.11436 0.06160 0.10178 0.10479 -0.08056 -0.05076 -0.04265 -0.23167 -0.03353 -0.01318 0.03613 0.12879 0.13900 0.55680 0.03212 -0.62127 -0.22811 0.00436 -0.22320 -0.10131 0.12569 0.04667 0.08911 -0.17737 0.05163 -0.09782 -0.00838 0.02677 0.38367 -0.18260 -0.25415 -0.27513 -0.05488 -0.19703 0.06893 -0.12005 0.07198 0.35519 -0.25448 -0.26315 -0.11949 -0.42615 -0.33304 -0.20816 -0.67466 -0.36992 0.08682 0.29475 -0.17285 0.10883 -0.01860 -0.25712 0.13286 -0.04742 -0.61047 0.09666 0.05676 -0.03142 0.45195 0.06960 -0.11327 1.02829 -0.15681 -0.08237 0.13145 -0.13494 0.94286 -0.40454 -0.04812 -0.46858 -0.70737 0.01621 0.22524 0.81984 0.59168 -0.83793 0.21930 -0.36174 0.06752 -1.18236 -0.28117 0.82880 0.50096 0.56623 0.34945 1.39805 0.14611 -0.10148 -0.21902 0.28307 0.35859 0.14784 -0.32870 0.50342 -0.12531 0.30054 0.24416 -0.44634 -0.04523 0.74461 -0.51507 -0.34022 0.02778 -0.51743 -0.19079 -0.28112 -0.41036 -0.14342 0.16019 -0.11662 0.19239 -0.80183 -0.82916 1.49790 1.08187 -0.23652 0.16622 -0.97267 -0.07837 -1.47021 0.71663 -0.79412 1.56957 0.20037 -1.04446 0.48187 0.33206 0.00497 0.27196 -0.81524 0.12897 -0.29201 0.12358 0.15879 0.17982 -0.04237 0.00903 0.41919 -0.46193 0.59137 0.46491 0.02814 -0.24685 0.50745 0.10729 0.17672 -0.04337 -0.53677 -0.02607 -0.03254 -0.88260 -0.02693 -0.31550 -0.58721 -0.03833 0.38551 0.22731 -0.27949 0.30930 -0.24381 0.24055 -0.34195 -0.05840 0.06118 -0.07014 0.03916 0.64531 0.04699 -0.14373 0.67550 -0.12997 -0.01173 -0.48161 -0.38522 -0.24576 1.51805 1.64195 -2.05168 1.05730 -0.56042 1.17572 -0.10145 -0.42379 0.30442 0.36094 -0.40411 0.27767 0.46500 -1.15419 1.43490 0.69884 -0.32203 -0.99503 -1.33661 1.11596 0.26229 -0.45554 0.49170 -1.94576 -0.34617 0.41068 0.16976 -0.05237 -0.03998 0.04702 0.06489 -0.11012 0.00252 0.00995 0.00024 -0.08876 0.00263 -0.03317 -0.04008 -0.00281 -0.00726 0.00054 -0.00207 -0.03242 0.00894 -0.13635 -0.04355 0.01766 0.07321 0.02058 0.00115 0.00706 0.01606 0.03642 0.03017 -0.01275 0.02491 -0.04874 -0.03432 0.02217 0.00254 -0.00678 -0.02638 -0.00052 -0.00166 -0.00029 -0.02054 0.00043 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.3275 -1.0215 -2.1330 2.7121 -210.9815 -191.3534 -206.1391 10.6348 9.7574 -8.5999 -8.1569 11.4713 -3.3144 10.6348 9.7574 -8.5999 -216.7126 93.0051 -47.2073 -119.5618 -23.9046 -223.2829 -34.1739 25.2523 -26.2438 31.6334 -21899.9612 -3460.4973 -1804.0359 708.1852 738.3076 10.7979 443.8157 87.0428 514.0179 -4415.9494 -4431.2450 -867.3099 89.8522 -93.3549 27.6407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.78239999999965 AuxInfo=1/0/N:19,29,31,16,25,27,30,26,10,11,14,18,12,13,24,28,21,20,23,22,15,17,9,1,7,6,8,4,5,3,2/E:(9,10)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClSOO1O1NNNCCCCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s6s10;s6s11;s6;s4s7s9;s14;s3s5s7;s8s16;s7;s8;s8;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s24;s25;s26;s27;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466160 0.0598868 0.0540356 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= 331 331 331 331 331 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 29403 NPrTT= 147874 LenC2= 23232 LenP2D= 69447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 4.76D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 336 338 340 341 341 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -2136.43592255084 -2136.25639001572 0.179532535126 -2136.85666773891 -0.600277723194 -2136.92559097034 -0.068923231432 -2137.01281940961 -0.087228439266 -2137.05793783818 -0.045118428574 -2137.06269653204 -0.004758693860 -2137.06298280091 -0.000286268873 -2137.06304026290 -0.000057461986 -2137.06303891315 0.000001349752 -2137.06305390832 -0.000014995176 -2137.06304344154 0.000010466785 -2137.06305938269 -0.000015941147 -2137.06305984237 -0.000000459688 -2137.06305985023 -0.000000007861 -2137.06305985114 -0.000000000910 -2137.06305985118 -0.000000000035 -2137.06305985128 -0.000000000100 -2137.06305985 18 2.129733036405e+03 -1.171278593394e+04 4.098702824742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442776 IEndB= 442776 NGot= 939524096 MDV= 939238211 LenX= 939238211 LenY= 939097894 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. -5.22263847e-01 -4.01887690e-01 -8.39202908e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 17 16 8 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 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 0.016863569 -0.031293822 0.027534908 0.015690029 0.008536874 -0.046649017 0.004957998 0.003564972 0.007934755 0.019794087 -0.034629067 -0.065230007 -0.058310797 0.019006773 0.031416872 -0.002788531 -0.003181364 -0.016373932 -0.004392645 -0.000477452 -0.001394865 -0.009537934 -0.006565964 -0.004388538 -0.009250583 0.001282418 0.001059739 0.008861167 -0.006376596 0.007630725 0.009114563 0.008521652 -0.001266389 0.007762200 -0.000123719 0.005773337 0.006985796 0.005130451 0.001725971 0.001576700 0.005867908 0.003675463 -0.025517943 0.034919457 0.065343135 0.002474436 -0.006739788 -0.002602031 0.044512651 -0.020634955 -0.035997545 0.001888343 0.006232741 0.013388329 0.000273710 0.000314985 0.000572988 -0.005061869 -0.002274764 0.008696098 -0.002943570 -0.006169026 0.011749867 0.004155888 -0.008342985 0.014175485 -0.011709305 0.007442243 0.010323003 -0.006448696 0.004250392 -0.001358004 0.000733145 -0.005879674 0.006469995 0.007986431 -0.000320088 -0.001485470 0.000074194 0.006646660 -0.003860875 -0.005098548 0.013602529 -0.013995636 -0.010091894 0.007181494 0.001619906 0.006963385 -0.000570985 -0.002052777 -0.005570790 0.009622516 -0.002115048 -0.001832170 0.000142832 -0.002875531 -0.000385165 0.001027573 -0.005979959 -0.000628404 -0.005257012 -0.002330968 -0.001868509 -0.002223925 -0.001442863 -0.003140586 0.002973007 -0.001841455 0.001437903 0.001675715 -0.002234736 0.000376979 -0.002733619 0.000070287 -0.003565110 -0.004983149 0.001946439 -0.003225039 -0.001656105 -0.000638626 -0.003491619 -0.003310851 0.003998711 -0.000671217 0.000458400 -0.000181091 0.000547280 0.001001403 0.001921959 -0.005903369 0.004416748 -0.005574578 0.009999002 -0.011168251 -0.005600020 0.000827950 -0.000179048 0.000927219 0.000847462 0.000783329 0.000435995 0.003398433 0.001696684 0.003630697 0.003406163 -0.000820148 -0.000157020 0.000197468 0.004778588 -0.001408569 -0.000642705 0.001103255 -0.001188428 0.002053633 -0.000269054 -0.001607100 -0.003223743 0.001217248 0.001590914 0.003192503 -0.001628363 0.000099111 -0.001652328 0.004410929 -0.001880832 0.065343135 0.013264521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2137.09336632074 -2137.09342488990 -0.000058569161 -2137.09342377411 0.000001115785 -2137.09342531867 -0.000001544564 -2137.09342537241 -0.000000053734 -2137.09342538985 -0.000000017443 -2137.09342539115 -0.000000001295 -2137.09342539132 -0.000000000173 -2137.09342539134 -0.000000000024 -2137.09342539 9 2.128516735553e+03 -1.173859504744e+04 4.112506473478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442776 IEndB= 442776 NGot= 939524096 MDV= 939238211 LenX= 939238211 LenY= 939097894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704871 -88.105957 -18.822389 -18.777664 -18.774663 -14.079371 -14.044307 -13.997764 -10.069184 -10.036400 -9.998976 -9.972652 -9.970203 -9.963902 -9.950816 -9.949178 -9.946014 -9.941174 -9.931982 -9.927669 -9.926710 -9.925292 -9.924649 -9.922289 -9.921536 -9.918772 -9.917575 -9.916295 -9.915409 -9.912543 -9.907443 -9.183884 -7.707324 -7.009624 -6.995910 -6.995619 -5.730345 -5.725849 -5.716348 -1.042136 -0.984938 -0.962625 -0.895636 -0.889168 -0.852856 -0.813796 -0.790562 -0.774187 -0.758307 -0.732616 -0.714363 -0.705295 -0.702241 -0.691996 -0.682237 -0.672893 -0.648580 -0.626497 -0.614422 -0.591807 -0.586556 -0.579211 -0.562408 -0.556951 -0.551587 -0.532576 -0.515982 -0.510978 -0.496547 -0.477995 -0.468505 -0.463727 -0.449365 -0.444728 -0.443231 -0.434836 -0.426428 -0.420447 -0.419833 -0.415227 -0.411680 -0.406157 -0.402571 -0.400200 -0.392796 -0.389152 -0.388393 -0.383967 -0.375808 -0.375399 -0.373726 -0.360325 -0.357471 -0.355564 -0.353731 -0.347737 -0.346023 -0.340659 -0.330462 -0.328667 -0.326765 -0.323453 -0.318906 -0.317812 -0.310441 -0.304317 -0.298378 -0.292557 -0.275930 -0.271748 -0.264790 -0.261360 -0.260643 -0.258009 -0.241584 -0.234314 -0.231107 -0.208541 -0.174748 -0.173052 -0.077620 -0.056997 -0.054219 -0.048019 -0.033329 -0.019104 -0.018521 -0.000170 0.017801 0.022710 0.057263 0.073723 0.076204 0.079268 0.081017 0.084320 0.088484 0.089255 0.095046 0.101340 0.104341 0.109510 0.113582 0.116300 0.119433 0.123055 0.126369 0.128988 0.131273 0.137425 0.138556 0.141631 0.143497 0.145673 0.149391 0.151192 0.155393 0.160448 0.164640 0.168983 0.170311 0.178224 0.183509 0.187013 0.188534 0.191288 0.195022 0.200367 0.208453 0.209531 0.211173 0.218303 0.220558 0.225540 0.227958 0.235042 0.237325 0.245195 0.249949 0.253288 0.258929 0.263011 0.272325 0.276019 0.282478 0.288802 0.290137 0.293808 0.300484 0.304916 0.308872 0.314789 0.316021 0.322901 0.326028 0.330063 0.333847 0.335457 0.338723 0.343431 0.349624 0.351566 0.354042 0.358075 0.360606 0.361810 0.367621 0.369391 0.372875 0.378241 0.381245 0.387164 0.390890 0.392284 0.397045 0.399033 0.406318 0.409998 0.411640 0.418824 0.424880 0.432926 0.436661 0.442423 0.450234 0.456780 0.458275 0.464374 0.468650 0.473014 0.478889 0.485852 0.494069 0.498948 0.505975 0.512837 0.514991 0.515963 0.525901 0.540017 0.541491 0.550570 0.554997 0.562167 0.566149 0.581277 0.595883 0.597060 0.604315 0.606319 0.612056 0.617435 0.626900 0.631992 0.645451 0.671702 0.682638 0.687100 0.692249 0.698512 0.716537 0.718327 0.725947 0.735933 0.744939 0.747619 0.767521 0.775729 0.780254 0.789325 0.803748 0.809464 0.832749 0.837438 0.846195 0.853810 0.863826 0.869231 0.881104 0.883665 0.907451 0.912726 0.917888 0.919074 0.926076 0.932068 0.936883 0.947149 0.957525 0.969228 0.971669 0.987499 0.996119 1.001933 1.016171 1.031057 1.033193 1.037140 1.053724 1.058914 1.072880 1.085084 1.100953 1.109334 1.117895 1.127522 1.132239 1.143062 1.149650 1.158067 1.169094 1.171369 1.183624 1.188277 1.206844 1.208665 1.225888 1.233223 1.254627 1.269977 1.273298 1.302861 1.329215 1.341333 1.359083 1.397767 1.434783 1.456943 1.468321 1.476527 1.581115 1.614892 1.640146 1.711124 1.779128 5.127743 5.154367 5.250454 5.873691 5.907101 5.911473 7.499275 8.819527 22.258353 22.326624 22.343832 22.409593 22.501386 22.519438 22.521973 22.536860 22.549320 22.565085 22.582276 22.586636 22.591267 22.620461 22.650164 22.653136 22.660570 22.664293 22.668589 22.679868 22.691390 22.769239 22.776475 31.454352 31.544541 31.574415 41.503531 41.535659 41.545184 191.767023 217.722350 137.016887 121.095945 29.115133 29.117006 29.117154 22.044102 22.046329 22.049003 15.957961 15.955449 15.958155 15.956258 15.955592 15.955851 15.957495 15.953973 15.953971 15.958036 15.957758 15.957811 15.954820 15.953427 15.958155 15.954912 15.955904 15.954885 15.955766 15.954554 15.955801 15.956076 15.956856 21.398114 18.392388 20.479127 20.497550 20.497506 17.452660 17.459643 17.472948 2.292995 2.604059 2.720322 1.788418 2.273281 1.694391 1.863774 1.595487 2.185045 1.646684 1.957540 1.603010 1.638509 1.435442 1.591008 1.884392 1.722809 1.766965 1.998621 1.726293 1.483047 1.570556 1.636576 1.512413 1.483942 1.598482 1.580954 1.667855 1.529074 1.421927 1.305638 1.354135 1.250089 1.334392 1.167954 1.416738 1.266696 1.255655 1.453230 1.271262 1.534106 1.272269 1.492377 1.800122 1.528701 1.466508 1.579431 1.579376 1.551274 1.738216 1.218488 1.333436 1.692446 1.539526 1.229475 1.478981 1.423104 1.298288 1.921189 1.377747 1.355200 1.349362 1.349515 1.535509 1.356269 1.504373 1.466175 1.459835 1.747103 1.391170 2.384627 2.270024 2.390237 1.597235 2.087495 1.196465 2.392173 1.546388 1.608842 1.690584 1.734105 2.297280 1.553451 1.498279 1.440798 1.746759 2.382495 2.487715 2.024882 2.311007 2.477338 1.745745 1.408310 1.410352 1.580510 1.363647 1.626899 1.418264 1.333205 1.624716 1.661273 1.404415 1.459760 1.501286 1.351232 1.339714 1.288691 1.319727 1.216083 1.449926 1.345536 1.230903 1.241974 1.394701 1.320347 1.523221 1.408667 1.304109 1.287814 1.350729 1.399919 1.475253 1.428714 1.346135 1.439383 1.663556 2.475335 1.655870 1.229991 1.554507 1.427977 1.591474 1.419178 1.460334 1.456612 1.451491 1.916638 1.351296 1.479492 1.570487 1.943723 1.598113 1.565748 1.604799 1.469029 1.395909 1.600084 1.533158 1.582098 1.716817 1.677810 1.587872 1.592760 1.682825 1.685230 1.420817 1.735204 1.769605 1.973694 1.945942 1.566759 1.831673 1.939348 1.857477 1.676931 2.068328 2.160813 1.667300 2.074814 2.051791 2.262550 1.739476 2.306959 1.779618 2.407398 1.825009 2.056576 1.852217 1.833158 1.864032 2.003307 2.391267 2.098901 2.259649 2.151511 2.108464 2.382897 2.489989 2.395887 2.038742 2.360563 2.110026 2.796298 2.141038 2.403231 2.312004 2.354664 2.141635 2.121547 2.079577 2.066750 2.374591 1.984417 1.992528 2.082799 2.127884 2.076635 2.762087 2.470819 2.572856 2.116765 2.992195 2.124604 2.507120 2.701675 2.126710 2.488155 2.798922 2.365005 2.299323 2.554582 2.413521 2.354151 2.462645 2.410579 2.408030 2.542807 2.561154 2.493546 2.748901 2.703749 2.451808 2.741480 2.731194 2.570300 2.686360 2.642956 2.775856 2.871654 2.625668 2.886803 2.857903 2.832914 2.781514 2.692142 2.826024 2.901167 2.756988 2.968817 2.829878 2.924342 2.921949 2.876705 3.059476 2.921682 2.874552 3.061269 3.064872 3.007747 2.865814 2.567995 2.775918 2.843253 2.862094 2.998211 2.896556 2.765497 2.879296 2.906109 2.867235 2.849398 2.881543 2.947776 2.765221 3.031292 2.823839 2.761951 2.843267 3.015073 2.849809 2.814636 2.924780 2.748346 3.409665 2.970974 2.946356 3.025092 3.605813 3.125175 2.947417 2.926954 4.158123 4.238452 4.941363 5.216259 5.368775 13.853434 13.865376 13.872877 16.519241 16.524239 16.571377 29.816839 34.864405 57.407668 57.407959 57.396972 57.411843 57.402599 57.402705 57.397164 57.407291 57.406620 57.406918 57.411811 57.407975 57.399621 57.399257 57.387735 57.381998 57.396657 57.384528 57.391154 57.393316 57.402166 57.383141 57.385694 80.075298 80.073256 80.069634 105.847799 105.840802 105.841588 495.343232 561.936560 2.128516735553D+03 PT14000.500S 2017-11-16T23:46:03.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74381 1.22405 0.97430 1.00996 1.08581 0.92633 1.80050 1.79304 1.79551 0.22720 0.22800 0.22777 0.89835 0.80118 0.83289 0.89290 0.75539 0.80493 0.74100 1.22740 0.97722 1.00695 1.07603 0.85590 1.79810 1.80180 1.79877 0.21033 0.20985 0.21064 0.70449 0.75032 0.70910 0.48688 0.60911 0.54475 1.13240 0.85920 0.95095 0.91982 0.99129 1.25499 1.17653 0.15090 0.43118 0.36892 1.13244 0.85920 0.97453 0.82816 1.30216 1.03440 1.07699 0.42097 0.31770 0.22556 1.13246 0.85920 0.97822 0.81844 1.16677 1.07555 1.16978 0.28775 0.34714 0.32948 1.15951 0.83073 0.83557 0.79718 0.91989 0.94442 1.11215 0.09685 0.10060 0.31073 1.15923 0.83101 0.82542 0.70900 0.97145 1.10823 0.99886 0.08645 0.37731 0.17672 1.15907 0.83113 0.80349 0.77117 0.95464 0.99629 1.14814 0.08939 0.15390 0.36675 1.17445 0.81376 0.74745 0.51712 0.84430 0.89339 0.78946 -0.03452 0.03734 -0.00829 1.17425 0.81411 0.72385 0.65140 0.88884 0.89165 0.89982 0.10225 0.15510 0.16696 1.17425 0.81410 0.72343 0.65388 0.88301 0.87489 0.92170 0.09415 0.14355 0.18776 1.17431 0.81418 0.72796 0.65020 0.86460 0.84653 0.92314 0.09550 0.10909 0.16963 1.17431 0.81416 0.72650 0.66250 0.87992 0.86955 0.88378 0.12021 0.12510 0.14117 1.17434 0.81414 0.73061 0.64165 0.81683 0.93410 0.87616 0.05069 0.18648 0.12410 1.17450 0.81394 0.79040 0.24656 0.86237 0.77314 0.87279 0.05648 0.13815 0.10520 1.17429 0.81415 0.72687 0.61688 0.89840 0.88171 0.88417 0.15768 0.13835 0.11156 1.17442 0.81430 0.79730 0.12872 0.84672 0.81211 0.85117 0.08467 0.14229 0.14389 1.17432 0.81416 0.72874 0.67549 0.88215 0.85842 0.88677 0.14116 0.12831 0.12672 1.17423 0.81445 0.73401 0.70649 0.81137 0.96001 0.92112 0.10492 0.20642 0.17895 1.17433 0.81396 0.76281 0.27211 0.83111 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0.27400 0.51025 0.25781 0.51132 0.25229 0.51149 0.24297 0.51427 0.27870 0.51159 0.25327 0.51405 0.27956 0.51036 0.25446 0.51564 0.27331 0.50676 0.25455 0.50788 0.23963 0.50790 0.23980 0.50269 0.23528 0.51449 0.23771 0.51632 0.24540 0.51444 0.23295 0.51580 0.23404 0.51823 0.25037 0.51412 0.22553 0.51886 0.24428 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl S O 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 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 -0.021913 0.281340 -0.236193 -0.172100 -0.164795 -0.107632 -0.243667 -0.273956 0.225538 -0.468234 -0.470733 -0.375148 -0.397204 -0.349091 0.166477 -0.404064 0.204418 -0.416258 -0.611974 0.596875 0.530212 -0.421930 -0.388598 -0.276574 -0.320634 -0.264999 -0.291689 -0.182979 -0.266323 -0.269325 -0.262426 0.216946 0.239833 0.238192 0.216087 0.210914 0.231942 0.236386 0.245540 0.207035 0.235142 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0.43293 0.43666 0.44242 0.45023 0.45678 0.45828 0.46437 0.46865 0.47301 0.47889 0.48585 0.49407 0.49895 0.50598 0.51284 0.51499 0.51596 0.52590 0.54002 0.54149 0.55057 0.55500 0.56217 0.56615 0.58128 0.59588 0.59706 0.60432 0.60632 0.61206 0.61744 0.62690 0.63199 0.64545 0.67170 0.68264 0.68710 0.69225 0.69851 0.71654 0.71833 0.72595 0.73593 0.74494 0.74762 0.76752 0.77573 0.78025 0.78933 0.80375 0.80946 0.83275 0.83744 0.84619 0.85381 0.86383 0.86923 0.88110 0.88366 0.90745 0.91273 0.91789 0.91907 0.92608 0.93207 0.93688 0.94715 0.95752 0.96923 0.97167 0.98750 0.99612 1.00193 1.01617 1.03106 1.03319 1.03714 1.05372 1.05891 1.07288 1.08508 1.10095 1.10933 1.11790 1.12752 1.13224 1.14306 1.14965 1.15807 1.16909 1.17137 1.18362 1.18828 1.20684 1.20866 1.22589 1.23322 1.25463 1.26998 1.27330 1.30286 1.32922 1.34133 1.35908 1.39777 1.43478 1.45694 1.46832 1.47653 1.58112 1.61489 1.64015 1.71112 1.77913 5.12774 5.15437 5.25045 5.87369 5.90710 5.91147 7.49927 8.81953 22.25835 22.32662 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212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 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0.22835 0.22786 0.83714 0.80916 0.85318 0.84142 0.81585 0.86777 0.74105 1.22733 0.97822 1.00694 1.07789 0.88451 1.79984 1.80002 1.79549 0.21065 0.21052 0.21140 0.71785 0.72156 0.66229 0.61092 0.60291 0.51676 1.13246 0.85916 0.95527 0.92553 0.98811 1.18782 1.22190 0.17093 0.38194 0.41290 1.13254 0.85913 0.97725 0.85396 1.28675 1.03106 1.05464 0.43420 0.27467 0.31454 1.13255 0.85913 0.98093 0.84277 1.11505 1.11685 1.14415 0.28760 0.33979 0.38433 1.15937 0.83090 0.82625 0.76279 0.91879 1.05459 1.04347 0.07486 0.21517 0.21363 1.15921 0.83101 0.82865 0.69242 0.98676 1.04144 1.06043 0.09111 0.23699 0.28675 1.15909 0.83112 0.80232 0.78261 1.00584 0.96827 1.12057 0.17869 0.12933 0.31754 1.17451 0.81376 0.74652 0.53640 0.84309 0.79884 0.86162 -0.02337 0.01432 0.04051 1.17427 0.81411 0.72540 0.64974 0.89660 0.90079 0.87414 0.11283 0.14839 0.14846 1.17427 0.81410 0.72521 0.65277 0.86307 0.88936 0.92010 0.06111 0.15078 0.18559 1.17431 0.81420 0.72867 0.64750 0.84414 0.87490 0.91914 0.07177 0.13420 0.17060 1.17432 0.81419 0.72950 0.64748 0.89831 0.89009 0.84711 0.14358 0.13127 0.11503 1.17433 0.81419 0.73130 0.63165 0.81668 0.91310 0.90134 0.05084 0.16484 0.12671 1.17454 0.81397 0.79007 0.26210 0.85253 0.81989 0.81299 0.05609 0.10914 0.13067 1.17430 0.81414 0.72425 0.64088 0.90330 0.86932 0.88737 0.18601 0.12362 0.11868 1.17450 0.81431 0.79870 0.14605 0.83794 0.82868 0.80897 0.07694 0.13336 0.15919 1.17431 0.81420 0.73138 0.65714 0.91691 0.86483 0.85490 0.17526 0.09394 0.11952 1.17422 0.81443 0.73575 0.70373 0.82482 0.95659 0.91748 0.10644 0.19575 0.17847 1.17437 0.81395 0.76247 0.31414 0.82484 0.85584 0.89533 -0.00269 0.01858 -0.18863 1.17438 0.81395 0.76282 0.31288 0.83603 0.81593 0.91988 0.11736 -0.01242 -0.23990 1.17437 0.81389 0.73686 0.66556 0.89071 0.83660 0.86341 0.12639 0.21194 0.06271 1.17438 0.81387 0.73838 0.66420 0.83418 0.91058 0.84098 0.24238 0.10695 0.02449 1.17429 0.81403 0.74642 0.51705 0.87530 0.85939 0.90971 -0.02688 0.19173 0.20937 1.17434 0.81408 0.74997 0.53376 0.82058 0.90238 0.90462 0.20560 0.05697 0.17280 1.17438 0.81406 0.75381 0.53742 0.87543 0.83034 0.90977 0.01729 0.13056 0.21114 1.17438 0.81407 0.75354 0.53752 0.80500 0.88771 0.92256 0.16219 0.03261 0.17919 1.17450 0.81393 0.74656 0.68461 0.86163 0.79573 0.87470 0.01501 0.12963 0.02270 1.17441 0.81413 0.75425 0.53673 0.79819 0.89700 0.91049 0.22334 0.04837 0.08255 1.17435 0.81412 0.75056 0.53003 0.91578 0.83679 0.87239 0.18426 0.15538 0.04013 1.17439 0.81418 0.75327 0.53008 0.80353 0.91819 0.88876 0.20146 0.16426 0.00541 0.51175 0.27642 0.50845 0.25478 0.50738 0.24781 0.51164 0.27741 0.51743 0.27306 0.50923 0.25927 0.51012 0.26340 0.51510 0.25062 0.51289 0.29097 0.51334 0.25789 0.51351 0.27905 0.51301 0.24242 0.51573 0.27293 0.51022 0.24222 0.50802 0.23777 0.50808 0.23826 0.50419 0.23199 0.51271 0.21261 0.51646 0.23931 0.51289 0.23416 0.51390 0.23700 0.51533 0.25291 0.51088 0.22887 0.51499 0.25031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl S O 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 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 -0.065933 0.223845 -0.236039 -0.218735 -0.203147 -0.099835 -0.214751 -0.295364 0.193789 -0.444752 -0.436361 -0.379433 -0.390871 -0.324975 0.178012 -0.441869 0.221366 -0.402375 -0.607679 0.531788 0.499096 -0.382447 -0.350379 -0.270414 -0.335094 -0.254197 -0.268770 -0.118996 -0.239454 -0.273786 -0.253549 0.211824 0.236769 0.244809 0.210952 0.209515 0.231498 0.226480 0.234283 0.196140 0.228766 0.207436 0.244571 0.211341 0.247560 0.254208 0.253655 0.263821 0.274677 0.244230 0.252952 0.249097 0.231766 0.260255 0.234702 0.00000 -1.88363700e-01 -4.26958506e-01 -1.30360493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4788 -1.0852 -0.3313 1.2315 -218.9534 -196.9450 -190.1489 16.5393 3.7243 -8.2273 -16.9377 5.0708 11.8669 16.5393 3.7243 -8.2273 -193.0247 100.5290 45.3752 -62.1886 -81.7196 -154.2121 -42.6950 23.7134 16.0278 35.9018 -20319.3561 -3853.1208 -1715.1092 1298.6442 177.6839 212.2248 107.6220 -109.7771 152.9144 -4333.8409 -3468.5588 -939.3504 -37.7230 -97.1140 51.9128 0 -2137.0934254 6.276E-9 1.365E-5 -12.59274,3.7699869,8.822753,12.2965432,2.7689535,-6.1167797 C01 [X(C23H24Cl1N3O3S1)] -0.1883637 -0.4269585 -0.1303605 @ -0.000016464 0.000011810 -0.000012712 -0.000001505 -0.000001177 0.000012171 0.000043046 -0.000014163 0.000008587 -0.000017268 0.000014296 -0.000000780 0.000018627 -0.000007382 0.000006515 0.000014734 0.000008689 -0.000013159 -0.000014063 0.000011434 0.000000740 -0.000067119 -0.000005086 0.000012578 -0.000051450 0.000032089 0.000027916 0.000015938 0.000000457 -0.000001043 0.000004103 0.000012184 0.000013315 0.000002769 0.000007167 -0.000001072 0.000011485 0.000000826 0.000002713 -0.000014796 0.000027476 0.000011610 0.000027200 -0.000022429 0.000016911 0.000005590 0.000004988 -0.000012489 -0.000017975 0.000014043 -0.000037610 -0.000038861 0.000020027 0.000000675 -0.000008501 -0.000002143 -0.000011579 0.000020271 -0.000004958 -0.000002463 -0.000010315 -0.000004338 0.000020919 0.000010330 -0.000008536 -0.000019443 0.000009816 -0.000001924 -0.000012341 0.000018741 -0.000023955 0.000007180 0.000008793 -0.000001904 -0.000007096 0.000002053 0.000002822 -0.000007468 0.000012515 -0.000004929 -0.000018629 0.000019629 -0.000025099 0.000017760 -0.000002920 0.000011660 -0.000007262 -0.000008169 -0.000004049 -0.000000267 -0.000002317 -0.000005792 0.000007763 -0.000001799 0.000000973 0.000002996 -0.000003047 0.000000632 -0.000002683 -0.000003244 -0.000005906 -0.000005754 0.000001381 0.000008316 -0.000004551 -0.000007137 0.000000239 0.000002810 -0.000003667 0.000003762 0.000000929 0.000004175 -0.000007299 -0.000004869 0.000007473 -0.000005899 0.000005620 0.000002879 -0.000025068 -0.000001627 -0.000010925 0.000005967 0.000010264 0.000004564 0.000005016 0.000010846 0.000002885 -0.000003661 -0.000008467 -0.000015660 -0.000006418 -0.000000354 0.000032194 -0.000014002 -0.000000791 0.000000253 0.000009083 0.000009996 -0.000001630 -0.000003626 0.000001670 -0.000002011 0.000007893 0.000004495 0.000006383 -0.000003525 -0.000014229 -0.000001571 0.000009296 0.000000958 0.000002216 -0.000008288 -0.000002241 0.000003052 -0.000002931 -0.000002070 0.000005924 -0.000002014 0.000003566 -0.000000376 -0.000006166 -0.000005381 0.000003773 0.000001521 -0.000003073 433.78239999999965 AuxInfo=1/0/N:19,29,31,16,25,27,30,26,10,11,14,18,12,13,24,28,21,20,23,22,15,17,9,1,7,6,8,4,5,3,2/E:(9,10)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClSOO1O1NNNCCCCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s6s10;s6s11;s6;s4s7s9;s14;s3s5s7;s8s16;s7;s8;s8;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s24;s25;s26;s27;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000213564 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H24ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 433.78239999999965 0 1 AuxInfo=1/0/N:19,29,31,16,25,27,30,26,10,11,14,18,12,13,24,28,21,20,23,22,15,17,9,1,7,6,8,4,5,3,2/E:(9,10)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClSOO1O1NNNCCCCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s6s10;s6s11;s6;s4s7s9;s14;s3s5s7;s8s16;s7;s8;s8;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s24;s25;s26;s27;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32406.inp" -scrdir="/scratch/" chk=000213564-Freq.chk nprocshared=4 mem=7GB #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 000213564 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 35 32 16 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 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 34.9688527 31.9720718 15.9949146 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 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 3 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000390 0.000093 0.069460 0.023309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.431494e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3360.4784156692 374 864 374 120 120 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 55 55 55 1.00e+00 60 F C23H24ClN3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.78239999999965 AuxInfo=1/0/N:19,29,31,16,25,27,30,26,10,11,14,18,12,13,24,28,21,20,23,22,15,17,9,1,7,6,8,4,5,3,2/E:(9,10)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClSOO1O1NNNCCCCCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s6s10;s6s11;s6;s4s7s9;s14;s3s5s7;s8s16;s7;s8;s8;s2s20;s2s21;s20;s21;s22;s23;s1s24;s25;s26s28;s27s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s19;s19;s19;s24;s25;s26;s27;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2466161 0.0598868 0.0540356 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= 29403 NPrTT= 147874 LenC2= 23232 LenP2D= 69447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 4.76D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 337 337 337 337 339 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -2136.48226023796 -2136.18791520279 0.294345035166 -2136.84589329335 -0.657978090561 -2136.96281597340 -0.116922680049 -2137.01961196972 -0.056795996313 -2137.08705319354 -0.067441223823 -2137.09266472641 -0.005611532870 -2137.09303181962 -0.000367093212 -2137.09312034314 -0.000088523521 -2137.09322551509 -0.000105171952 -2137.09322806090 -0.000002545802 -2137.09321751412 0.000010546779 -2137.09324122672 -0.000023712604 -2137.09324211263 -0.000000885904 -2137.09324212521 -0.000000012582 -2137.09324212661 -0.000000001402 -2137.09324212683 -0.000000000218 -2137.09324212677 0.000000000061 -2137.09324213 18 2.128517678802e+03 -1.173859610713e+04 4.112506770531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 443392 IEndB= 443392 NGot= 939524096 MDV= 939237595 LenX= 939237595 LenY= 939097278 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523168 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= 670000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 5.70D+02 9.04D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 1.45D+02 2.95D+00. 165 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 1.44D+00 1.37D-01. 165 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 1.02D-03 1.82D-03. 118 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 1.85D-07 3.95D-05. 17 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 2.28D-11 2.90D-07. 3 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 4.72D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 798 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.994 80.581 296.167 -32.658 7.271 245.306 584.695 180.229 561.035 -95.588 20.796 526.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14991.200S 2017-11-17T00:48:50.000+01:00 -100.70487 -88.10594 -18.82240 -18.77769 -18.77467 -14.07938 -14.04429 -13.99774 -10.06919 -10.03641 -9.99896 -9.97265 -9.97020 -9.96390 -9.95082 -9.94917 -9.94602 -9.94117 -9.93194 -9.92767 -9.92670 -9.92529 -9.92464 -9.92229 -9.92151 -9.91877 -9.91757 -9.91629 -9.91541 -9.91254 -9.90744 -9.18388 -7.70731 -7.00962 -6.99590 -6.99562 -5.73033 -5.72583 -5.71633 -1.04214 -0.98496 -0.96263 -0.89563 -0.88918 -0.85284 -0.81379 -0.79056 -0.77418 -0.75830 -0.73261 -0.71436 -0.70529 -0.70224 -0.69200 -0.68224 -0.67289 -0.64858 -0.62650 -0.61442 -0.59180 -0.58656 -0.57921 -0.56241 -0.55695 -0.55159 -0.53258 -0.51598 -0.51097 -0.49654 -0.47798 -0.46850 -0.46373 -0.44936 -0.44472 -0.44323 -0.43483 -0.42643 -0.42045 -0.41983 -0.41523 -0.41168 -0.40616 -0.40257 -0.40020 -0.39279 -0.38915 -0.38840 -0.38397 -0.37582 -0.37540 -0.37373 -0.36032 -0.35748 -0.35557 -0.35372 -0.34773 -0.34603 -0.34067 -0.33046 -0.32867 -0.32676 -0.32345 -0.31891 -0.31781 -0.31044 -0.30431 -0.29837 -0.29255 -0.27593 -0.27175 -0.26479 -0.26137 -0.26064 -0.25802 -0.24159 -0.23433 -0.23111 -0.20854 -0.17474 -0.17304 -0.07763 -0.05700 -0.05422 -0.04802 -0.03333 -0.01911 -0.01852 -0.00017 0.01783 0.02271 0.05727 0.07374 0.07621 0.07927 0.08101 0.08432 0.08848 0.08926 0.09505 0.10135 0.10434 0.10951 0.11359 0.11630 0.11945 0.12306 0.12638 0.12899 0.13127 0.13742 0.13856 0.14164 0.14350 0.14570 0.14938 0.15119 0.15540 0.16047 0.16464 0.16899 0.17032 0.17823 0.18352 0.18702 0.18854 0.19128 0.19503 0.20036 0.20846 0.20953 0.21117 0.21831 0.22057 0.22556 0.22797 0.23505 0.23733 0.24520 0.24995 0.25329 0.25892 0.26300 0.27232 0.27602 0.28250 0.28880 0.29013 0.29382 0.30049 0.30494 0.30886 0.31480 0.31603 0.32289 0.32602 0.33007 0.33386 0.33548 0.33875 0.34343 0.34964 0.35156 0.35405 0.35807 0.36061 0.36181 0.36761 0.36941 0.37289 0.37825 0.38125 0.38718 0.39091 0.39229 0.39704 0.39906 0.40632 0.41002 0.41165 0.41885 0.42489 0.43292 0.43667 0.44244 0.45025 0.45679 0.45829 0.46439 0.46866 0.47303 0.47890 0.48587 0.49408 0.49896 0.50598 0.51283 0.51500 0.51600 0.52589 0.54005 0.54148 0.55057 0.55505 0.56218 0.56620 0.58128 0.59588 0.59707 0.60431 0.60630 0.61206 0.61744 0.62690 0.63202 0.64545 0.67174 0.68265 0.68709 0.69227 0.69853 0.71655 0.71831 0.72595 0.73597 0.74495 0.74764 0.76752 0.77575 0.78028 0.78937 0.80378 0.80957 0.83275 0.83744 0.84619 0.85383 0.86383 0.86924 0.88110 0.88368 0.90746 0.91272 0.91790 0.91909 0.92610 0.93207 0.93690 0.94715 0.95753 0.96924 0.97167 0.98749 0.99612 1.00197 1.01618 1.03105 1.03320 1.03716 1.05374 1.05891 1.07290 1.08509 1.10097 1.10933 1.11791 1.12753 1.13225 1.14309 1.14965 1.15807 1.16912 1.17137 1.18361 1.18829 1.20685 1.20867 1.22589 1.23324 1.25464 1.26997 1.27330 1.30288 1.32921 1.34133 1.35908 1.39778 1.43480 1.45695 1.46832 1.47655 1.58114 1.61490 1.64015 1.71111 1.77912 5.12776 5.15440 5.25048 5.87367 5.90718 5.91147 7.49930 8.81954 22.25836 22.32663 22.34383 22.40958 22.50139 22.51944 22.52197 22.53687 22.54932 22.56509 22.58229 22.58664 22.59128 22.62047 22.65017 22.65315 22.66057 22.66430 22.66860 22.67987 22.69139 22.76924 22.77648 31.45435 31.54456 31.57443 41.50352 41.53564 41.54517 191.76704 217.72235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl S O 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 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 -0.065997 0.223751 -0.236063 -0.218666 -0.203140 -0.099666 -0.214777 -0.295464 0.194929 -0.445637 -0.436720 -0.378935 -0.391288 -0.324785 0.177634 -0.441964 0.221395 -0.402484 -0.607616 0.532044 0.499391 -0.382549 -0.350665 -0.270502 -0.335038 -0.254262 -0.268744 -0.118844 -0.239475 -0.273755 -0.253542 0.211853 0.236845 0.244813 0.210967 0.209451 0.231416 0.226530 0.234365 0.196131 0.228714 0.207456 0.244560 0.211351 0.247627 0.254192 0.253642 0.263796 0.274757 0.244191 0.252949 0.249103 0.231775 0.260256 0.234693 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 27 28 29 30 31 Cl S O 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 C C C -0.065997 0.223751 -0.236063 -0.218666 -0.203140 -0.099666 -0.214777 -0.295464 0.194929 0.003061 0.019061 0.061931 0.069607 0.100060 0.177634 0.010052 0.221395 0.056494 0.164015 0.532044 0.499391 -0.382549 -0.350665 0.004255 -0.090847 -0.001313 -0.019641 -0.118844 -0.007700 -0.013499 -0.018849 0.00000 1.78300430e-01 -4.08434596e-01 1.90444344e-01 3.70994101e+02 8.05809401e+01 2.96167062e+02 -3.26578171e+01 7.27076593e+00 2.45305975e+02 -17.4337 -6.0905 -3.3999 -0.0014 0.0008 0.0016 5.2112 9.6691 16.2703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7867 9.2461 15.8523 34.0849 38.1321 41.8591 50.3098 64.4587 74.3022 90.6491 113.6535 121.7480 145.3149 155.4349 168.6488 205.1055 215.8555 227.2132 241.2036 258.6559 260.9876 266.9307 278.5315 288.4011 301.5966 312.5505 333.1847 346.4132 357.4981 361.0437 374.7932 379.1307 400.4770 412.7761 428.6291 440.1810 472.4956 478.2346 484.0917 516.8439 532.9629 555.2793 558.9180 569.8850 586.5253 592.6379 619.6656 653.1834 665.7287 679.7260 683.9162 701.6686 710.8396 722.4825 723.2908 727.8901 754.5470 765.8241 800.0485 810.1629 815.7906 844.5486 851.2614 854.4016 869.4539 900.3274 909.5175 931.7950 932.2451 937.2900 959.5577 974.1452 974.4618 992.6672 1014.6351 1021.9135 1029.0708 1035.4445 1038.6888 1044.7257 1046.3858 1080.5527 1083.5245 1085.5393 1098.8469 1121.0864 1124.4709 1125.8465 1130.8984 1140.9885 1156.2685 1167.8327 1174.4587 1183.9467 1213.9479 1227.4349 1242.0490 1243.3024 1248.0011 1266.7163 1280.1267 1289.3893 1296.9129 1307.0797 1314.1469 1315.8601 1333.9493 1341.1340 1348.3797 1357.5335 1361.4623 1369.8413 1372.7158 1380.0436 1394.4725 1404.6121 1429.2103 1434.6733 1448.3818 1453.3684 1459.5537 1463.4926 1465.3707 1470.0075 1472.6336 1473.6507 1480.4227 1484.3175 1485.9248 1556.2191 1578.0533 1580.4290 1608.7215 1644.8332 1729.1595 2889.2614 2892.8619 2903.7117 2959.6682 2994.1460 3006.5527 3006.7455 3008.4859 3032.0898 3036.0772 3043.7349 3051.8872 3072.9187 3075.7438 3085.5160 3102.2816 3123.0084 3134.1501 3143.1572 3150.1884 3158.4770 3171.9124 3177.3637 3182.6975 6.4642 6.5552 5.4853 5.6621 9.2500 6.2805 1.0340 5.1382 5.7567 6.5658 4.0898 4.6666 5.2611 4.8908 5.2280 4.8439 4.2291 3.0746 4.2025 4.1731 4.1456 5.2129 3.6334 3.0832 5.4603 3.2216 3.3388 3.1493 4.6319 6.3229 3.0941 3.1401 3.9863 4.4838 4.5675 3.2701 4.1514 3.3377 3.6119 3.5671 3.7361 3.9806 3.0072 6.5774 4.5950 7.6104 5.0689 10.0476 6.0896 5.7142 10.2384 4.8083 4.6677 4.5066 4.7124 2.6420 1.3565 5.2111 1.3311 1.8414 1.5019 3.7020 1.4189 1.4815 2.8202 4.0623 3.2266 1.3705 1.3514 2.1931 2.9910 1.3216 2.2887 2.5671 3.5316 4.8601 1.8463 2.6228 2.7925 2.3658 2.1649 2.9432 3.8259 1.9786 3.0870 2.5347 1.6588 2.9438 1.3423 1.4530 2.0907 1.9601 1.0692 1.1687 1.4284 1.8242 2.8131 1.4565 1.8145 1.4079 1.8502 1.4305 1.5318 1.7730 1.5353 1.5836 1.4163 1.3574 1.3667 4.1467 1.7541 1.3875 3.8495 8.3582 1.4648 2.3639 2.3178 1.2337 1.0850 2.6373 1.1003 1.1065 1.1104 1.0412 1.9042 1.0769 1.3048 1.0813 1.1225 6.6748 6.8108 7.4937 7.4131 10.9081 11.7709 1.0707 1.0700 1.0697 1.0688 1.0633 1.0327 1.0599 1.0610 1.0903 1.0885 1.0908 1.0979 1.1039 1.1036 1.0920 1.1028 1.1022 1.0852 1.0902 1.0897 1.0937 1.1005 1.0915 1.0961 0.0004 0.0003 0.0008 0.0039 0.0079 0.0065 0.0015 0.0126 0.0187 0.0318 0.0311 0.0408 0.0655 0.0696 0.0876 0.1201 0.1161 0.0935 0.1441 0.1645 0.1664 0.2188 0.1661 0.1511 0.2926 0.1854 0.2184 0.2227 0.3488 0.4856 0.2561 0.2659 0.3767 0.4501 0.4944 0.3733 0.5461 0.4498 0.4987 0.5614 0.6253 0.7231 0.5535 1.2586 0.9313 1.5748 1.1468 2.5257 1.5901 1.5555 2.8216 1.3948 1.3896 1.3860 1.4525 0.8247 0.4550 1.8007 0.5020 0.7121 0.5889 1.5557 0.6058 0.6372 1.2561 1.9401 1.5726 0.7011 0.6920 1.1351 1.6226 0.7389 1.2805 1.4904 2.1421 2.9904 1.1520 1.6568 1.7751 1.5213 1.3966 2.0247 2.6464 1.3737 2.1962 1.8769 1.2358 2.1985 1.0115 1.1145 1.6468 1.5751 0.8689 0.9652 1.2402 1.6193 2.5569 1.3265 1.6651 1.3310 1.7864 1.4012 1.5180 1.7847 1.5622 1.6155 1.4849 1.4384 1.4640 4.5025 1.9157 1.5340 4.2738 9.3788 1.6782 2.7479 2.7894 1.4961 1.3411 3.2821 1.3810 1.3963 1.4049 1.3256 2.4330 1.3779 1.6849 1.4036 1.4603 9.5242 9.9929 11.0280 11.3035 17.3877 20.7362 5.2659 5.2759 5.3138 5.5163 5.6161 5.4998 5.6458 5.6582 5.9057 5.9119 5.9540 6.0250 6.1418 6.1515 6.1254 6.2532 6.3340 6.2807 6.3457 6.3716 6.4283 6.5237 6.4926 6.5416 0.5962 0.3499 0.2270 0.0766 0.1690 0.0841 0.0396 0.9421 0.6479 1.7012 4.0967 0.0417 1.2923 3.2946 1.9304 2.5062 0.7946 0.4485 0.7452 4.5645 1.7580 5.1671 1.0296 1.0331 3.1916 4.4989 5.6949 0.0202 8.3022 0.1939 14.8210 19.9395 7.6340 2.7542 10.3949 0.3743 14.6156 4.7538 2.2834 9.5611 3.3105 2.5669 9.8134 11.3833 1.2408 17.9255 0.4977 6.3827 3.4226 1.8464 6.6956 8.4505 1.7578 5.5063 4.0810 30.1052 101.5339 14.1789 36.4966 12.9534 1.1977 1.4808 5.0608 28.6302 3.7336 76.3064 18.1851 3.6459 0.6155 0.7241 46.0726 0.0729 40.5944 14.9685 208.2660 16.1864 4.0229 12.7238 53.5079 24.5841 1.5037 13.9557 20.1648 20.1813 11.7649 35.2957 13.8805 6.3938 0.5692 13.2841 14.3663 15.9136 0.8555 2.9113 46.0538 24.1506 44.2100 16.8892 43.4243 5.2745 1.3256 4.2298 53.2602 12.0801 38.2203 26.1593 29.8555 6.6367 25.7007 184.0313 3.8422 4.7301 15.8847 8.4241 9.2945 23.0516 5.6239 75.7676 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