Gaussian 09 GINC-KIMIK2030 CBGUSER 000288368 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,13,16,11,15,10,8,9,19,14,21,12,20,6,17,5,18,4,7,1,2,3/E:(1,2)/CRV:6.3,10.3,13.3,14.3,18.3,23.1/rA:53OOO1CCCCCCCCC3CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s8s9;s6;s4;s6;s10s12;s7;s1s14;s2s3s7;s12;s17s19;s20;s21;s21;s5;s6;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s19;s21;s1;s2;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15641.inp" -scrdir="/scratch/" chk=000288368.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 000288368 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 19 19 20 21 21 21 22 22 22 23 23 23 17 46 18 47 18 5 6 8 13 7 10 24 12 14 25 9 16 18 11 26 27 11 30 31 15 28 29 32 33 15 19 34 35 36 17 37 38 39 40 41 42 20 43 20 44 21 22 23 45 48 49 50 51 52 53 1.4459 0.974 1.3834 0.9923 1.2089 1.5648 1.5671 1.5446 1.5435 1.5606 1.545 1.1189 1.5119 1.5408 1.1248 1.5445 1.5402 1.5336 1.5329 1.1059 1.1075 1.5315 1.1084 1.1085 1.4921 1.1108 1.1141 1.1115 1.1066 1.3417 1.4697 1.0973 1.0953 1.0979 1.5355 1.1062 1.1095 1.0895 1.0987 1.0952 1.0973 1.5149 1.1156 1.3432 1.0921 1.5148 1.5334 1.5351 1.1259 1.0946 1.0967 1.0952 1.0951 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 5 5 5 6 6 8 4 4 4 7 7 10 4 4 4 12 12 14 5 5 5 9 9 16 4 4 4 11 11 26 7 7 7 11 11 30 5 5 5 15 15 28 8 8 8 9 9 32 6 6 15 4 4 4 34 34 35 6 6 6 17 17 37 10 10 12 7 7 7 40 40 41 1 1 1 14 14 20 2 2 3 12 12 20 17 17 19 20 20 20 22 22 23 21 21 21 48 48 49 21 21 21 51 51 52 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 46 47 6 8 13 8 13 13 7 10 24 10 24 24 12 14 25 14 25 25 9 16 18 16 18 18 11 26 27 26 27 27 11 30 31 30 31 31 15 28 29 28 29 29 9 32 33 32 33 33 15 19 19 34 35 36 35 36 36 17 37 38 37 38 38 12 39 39 40 41 42 41 42 42 14 20 43 20 43 43 3 7 7 20 44 44 19 21 21 22 23 45 23 45 45 48 49 50 49 50 50 51 52 53 52 53 53 110.5671 112.403 108.6399 109.2059 110.6297 111.9392 106.4451 109.9548 112.4092 111.8843 107.7258 108.763 107.8256 108.0596 113.9878 112.0972 106.6022 109.9607 105.8316 107.9361 111.1209 112.0242 110.6503 109.7847 109.0252 103.9769 111.93 110.245 109.233 109.2314 110.2324 105.7873 112.7615 108.7233 109.8608 109.605 109.4768 106.1986 115.2394 108.8608 109.7973 108.8685 107.7113 105.9602 112.4014 109.9138 109.742 109.2856 109.5525 105.726 121.6245 117.4411 120.8685 111.5246 111.9627 112.151 107.3375 105.5393 107.983 110.3301 110.2325 110.235 110.832 108.8304 106.2955 123.9396 114.431 121.6166 111.1907 112.024 111.76 107.5809 107.4489 106.5678 109.6849 106.3261 107.0712 111.7992 111.7349 109.9713 118.322 111.0151 130.5993 124.0305 115.6108 120.3581 119.8586 116.3893 123.7052 111.5816 109.6023 108.427 111.2993 107.4911 108.321 112.219 110.8038 110.9591 107.6208 107.4734 107.5609 111.262 111.7141 110.9903 107.5713 107.5811 107.5224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 47 47 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 8 8 8 4 4 4 10 10 10 24 24 24 4 4 4 7 7 7 24 24 24 4 4 14 14 25 25 4 4 4 12 12 12 25 25 25 5 5 5 16 16 16 18 18 18 5 5 5 9 9 9 18 18 18 5 5 9 9 16 16 4 4 4 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 5 5 28 28 29 29 6 6 19 19 6 6 15 15 6 6 6 37 37 37 38 38 38 1 1 14 14 43 43 12 12 44 44 17 17 17 19 19 19 20 20 20 23 23 23 45 45 45 20 20 20 22 22 22 45 45 45 1 1 1 2 2 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 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 17 17 17 18 18 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 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 20 43 3 7 7 10 24 7 10 24 7 10 24 12 14 25 12 14 25 12 14 25 11 26 27 11 26 27 11 26 27 34 35 36 34 35 36 34 35 36 9 16 18 9 16 18 9 16 18 15 28 29 15 28 29 15 28 29 15 19 15 19 15 19 17 37 38 17 37 38 17 37 38 11 30 31 11 30 31 11 30 31 40 41 42 40 41 42 40 41 42 2 3 2 3 2 3 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 12 39 12 39 12 39 10 39 10 39 20 44 20 44 1 20 43 1 20 43 1 20 43 19 21 19 21 19 21 17 21 17 21 22 23 45 22 23 45 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 -50.1239 -171.1726 71.2947 -0.0203 177.3866 178.0497 55.3264 -63.3017 55.7025 -67.0208 174.3511 -65.4486 171.8281 53.2 -47.8958 -173.623 68.4803 72.7778 -52.9494 -170.8462 -167.0561 67.2167 -50.68 -56.5227 -178.322 65.8419 -176.8669 61.3338 -54.5024 65.038 -56.7614 -172.5975 -160.8273 -40.5319 81.0414 -42.9742 77.3212 -161.1054 78.4661 -161.2384 -39.6651 -53.2411 -176.4495 68.0266 71.223 -51.9855 -167.5093 -171.8309 64.9606 -50.5633 -37.9833 -160.5889 83.8296 -162.7568 74.6375 -40.9439 80.4467 -42.159 -157.7405 23.103 -159.8251 149.949 -32.9791 -93.7206 83.3513 -175.713 -52.978 64.0598 56.3881 179.123 -63.8391 -58.6129 64.1221 -178.8401 51.0264 -70.7367 173.4389 175.5105 53.7473 -62.077 -71.189 167.0478 51.2235 -53.3566 67.06 -173.4244 -177.3156 -56.8991 62.6166 66.1626 -173.4209 -53.9052 51.2767 -131.7301 173.7756 -9.2312 -69.1727 107.8205 55.9095 -66.0473 178.0855 178.2888 56.332 -59.5351 -65.8831 172.1601 56.2929 -52.7484 69.5645 -175.0317 68.515 -169.1721 -53.7683 -175.3762 -53.0632 62.3405 11.4017 -169.8869 134.0033 -47.2854 -111.5285 67.1829 -3.6779 177.6999 179.3497 0.7275 5.926 -174.3603 -176.9787 2.735 -171.1992 -53.5129 70.2288 66.4175 -175.8962 -52.1545 -50.131 67.5553 -168.703 146.2215 -36.1779 26.5394 -155.8599 -98.1896 79.4111 -2.2745 -179.6908 178.0247 0.6084 135.332 -100.9211 17.137 -47.1693 76.5776 -165.3644 66.5339 -53.7976 -173.2148 -56.2483 -176.5798 64.003 -174.7118 64.9567 -54.4605 58.6457 -61.5958 178.4109 -177.442 62.3165 -57.6768 -59.4783 -179.7198 60.2869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17371 LenP2D= 54670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.31D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00256 0.00266 0.00289 0.00317 0.00374 0.00499 0.00530 0.00597 0.00653 0.00752 0.00929 0.01004 0.01299 0.01315 0.01583 0.01808 0.01911 0.02052 0.02117 0.02198 0.02821 0.03464 0.03551 0.03706 0.03731 0.03896 0.04196 0.04232 0.04356 0.04584 0.04727 0.04760 0.04820 0.04877 0.04911 0.05069 0.05186 0.05317 0.05377 0.05414 0.05442 0.05494 0.05501 0.05586 0.05604 0.05614 0.05719 0.05783 0.05907 0.06077 0.06458 0.06658 0.06968 0.07172 0.07539 0.07939 0.08098 0.08306 0.08378 0.08499 0.08975 0.09236 0.09955 0.10113 0.11138 0.12408 0.12961 0.14210 0.15003 0.15272 0.15690 0.15763 0.15929 0.15989 0.15999 0.15999 0.16000 0.16006 0.16008 0.16017 0.16032 0.16037 0.16085 0.16154 0.16224 0.16597 0.16678 0.17400 0.18516 0.19064 0.19587 0.22077 0.22805 0.23264 0.24499 0.24923 0.25085 0.25505 0.26204 0.26404 0.26762 0.27425 0.27785 0.27935 0.28187 0.28421 0.28586 0.28855 0.29005 0.29237 0.29874 0.30469 0.30534 0.30894 0.31062 0.31131 0.31611 0.31812 0.32079 0.32171 0.32466 0.32507 0.32599 0.32747 0.32808 0.32867 0.32917 0.32963 0.33013 0.33309 0.33842 0.33920 0.34002 0.34050 0.34143 0.34181 0.34220 0.34242 0.34281 0.34379 0.34438 0.34482 0.34588 0.34734 0.34888 0.39000 0.47934 0.48984 0.52075 0.53394 0.54225 0.93593 RFO step: Lambda=-2.03272511D-07. 1 2 3 0.00134501 0.00000194 0.00000000 0.00000129 0.00000013 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 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 D164 D165 D166 D167 D168 D169 D170 D171 D172 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1.92658 1.92472 1.90306 1.89092 1.87476 1.93555 1.87882 1.89485 1.94945 1.89611 1.90824 2.10256 1.95669 2.22051 2.17709 2.02511 2.08075 2.07088 2.04226 2.16984 1.99205 1.92776 1.85801 1.92603 1.89537 1.85828 1.94627 1.94916 1.91782 1.88850 1.87700 1.88248 1.94026 1.93358 1.92253 1.89787 1.88007 1.88790 -1.00638 3.13945 1.07554 0.01734 3.07633 3.11414 0.95046 -1.10353 0.97772 -1.18596 3.04323 -1.13999 2.97952 0.92553 -0.74956 -2.94445 1.29631 1.35529 -0.83960 -2.88203 -2.83079 1.25751 -0.78492 -0.98114 -3.10097 1.15211 -3.08937 1.07400 -0.95611 1.14126 -0.97856 -3.00867 -2.97885 -0.89454 1.22469 -0.91466 1.16965 -2.99431 1.20078 -2.99809 -0.87886 -0.91923 -3.04182 1.22899 1.27476 -0.84782 -2.86020 -2.98156 1.17904 -0.83333 -0.70846 -2.83813 1.43766 -2.90710 1.24642 -0.76098 1.34564 -0.78403 -2.79143 0.30718 -2.86965 2.55911 -0.61771 -1.73398 1.37239 -2.97466 -0.85676 1.22987 1.04695 -3.11833 -1.03170 -0.93988 1.17802 -3.01853 0.85648 -1.26301 3.00150 3.00061 0.88112 -1.13755 -1.32142 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-0.00190 -0.00238 -0.00212 -0.00202 0.00005 0.00002 0.00020 0.00001 -0.00002 0.00016 0.00001 -0.00002 0.00016 0.00123 0.00129 0.00138 0.00130 0.00136 0.00145 0.00134 0.00140 0.00148 0.00123 0.00120 0.00111 0.00108 0.00127 0.00124 -0.00049 -0.00072 -0.00063 -0.00022 -0.00046 -0.00037 -0.00046 -0.00070 -0.00060 -0.00005 -0.00006 -0.00007 0.00008 0.00007 0.00006 -0.00019 -0.00020 -0.00022 0.00143 0.00151 0.00154 0.00140 0.00148 0.00151 0.00144 0.00152 0.00155 0.00110 0.00195 0.00118 0.00203 0.00105 0.00190 -0.00014 -0.00017 -0.00013 -0.00012 -0.00014 -0.00011 -0.00016 -0.00019 -0.00015 0.00007 0.00006 0.00000 0.00008 0.00008 0.00002 0.00005 0.00004 -0.00002 -0.00140 -0.00142 -0.00145 -0.00147 -0.00161 -0.00163 0.00015 0.00018 0.00018 0.00020 -0.00108 -0.00085 -0.00111 -0.00088 -0.00097 -0.00090 -0.00085 -0.00075 -0.00068 -0.00063 -0.00087 -0.00080 -0.00075 0.00133 0.00056 0.00111 0.00035 0.00125 0.00048 -0.00013 0.00070 -0.00037 0.00046 0.00284 0.00273 0.00245 0.00202 0.00191 0.00164 -0.00071 -0.00081 -0.00075 -0.00042 -0.00052 -0.00046 -0.00030 -0.00041 -0.00035 0.00032 0.00032 0.00031 0.00042 0.00041 0.00040 0.00045 0.00045 0.00043 2.80231 1.87214 2.65994 1.88152 2.36752 2.98814 2.98064 2.94316 2.94344 2.99124 2.94255 2.09474 2.88622 2.93635 2.10876 2.94216 2.96173 2.89988 2.92542 2.09157 2.09519 2.92062 2.09332 2.08922 2.84577 2.09346 2.10061 2.08993 2.09284 2.57826 2.77772 2.08811 2.08927 2.08059 2.91316 2.09358 2.08926 2.07927 2.08531 2.08357 2.08981 2.88335 2.10988 2.58875 2.07391 2.88364 2.91654 2.94392 2.09432 2.09175 2.08917 2.08893 2.08578 2.09091 2.08984 1.88674 1.89240 1.90602 1.90040 1.93202 1.95239 1.84886 1.92405 1.96920 1.96121 1.87271 1.90558 1.87804 1.87247 2.01168 1.99485 1.84753 1.88183 1.85601 1.86079 1.93496 1.94160 1.96404 1.90446 1.91216 1.80177 1.96620 1.91366 1.90552 1.90089 1.91583 1.85866 1.99017 1.88293 1.90204 1.90533 1.91421 1.86488 1.99947 1.90028 1.92922 1.89841 1.89411 1.83498 1.96798 1.92510 1.90809 1.90653 1.90039 1.85198 2.12222 2.04785 2.11256 1.92898 1.93122 1.97944 1.88290 1.85366 1.88349 1.92839 1.93802 1.92708 1.90602 1.88069 1.88211 2.16492 2.03799 2.08011 1.94201 1.92677 1.92466 1.90309 1.89093 1.87472 1.93580 1.87882 1.89470 1.94930 1.89599 1.90842 2.10247 1.95683 2.22052 2.17703 2.02518 2.08073 2.07080 2.04219 2.16997 1.99235 1.92739 1.85812 1.92600 1.89547 1.85815 1.94633 1.94921 1.91781 1.88851 1.87694 1.88241 1.94044 1.93337 1.92253 1.89789 1.87997 1.88801 -1.00056 -3.13788 1.08126 0.01685 3.07663 3.11415 0.95053 -1.10354 0.97772 -1.18591 3.04321 -1.14003 2.97953 0.92546 -0.75086 -2.94568 1.29505 1.35407 -0.84076 -2.88321 -2.83219 1.25617 -0.78628 -0.98111 -3.10101 1.15209 -3.08930 1.07398 -0.95611 1.14150 -0.97840 -3.00849 -2.98105 -0.89649 1.22285 -0.91692 1.16764 -2.99621 1.19841 -3.00021 -0.88088 -0.91918 -3.04179 1.22920 1.27478 -0.84784 -2.86003 -2.98155 1.17902 -0.83318 -0.70722 -2.83684 1.43903 -2.90579 1.24778 -0.75953 1.34698 -0.78263 -2.78994 0.30841 -2.86845 2.56022 -0.61663 -1.73271 1.37362 -2.97515 -0.85748 1.22924 1.04673 -3.11879 -1.03207 -0.94035 1.17732 -3.01914 0.85643 -1.26307 3.00142 3.00069 0.88119 -1.13750 -1.32161 2.84207 0.82338 -0.91808 1.19746 -3.01687 -3.05837 -0.94283 1.12603 1.19229 -2.97536 -0.90649 0.87505 -2.35513 3.03613 -0.19405 -1.22000 1.83301 0.94481 -1.19181 3.06134 3.07195 0.93534 -1.09470 -1.18256 2.96401 0.93397 -0.87731 1.26969 -2.99821 1.22974 -2.90644 -0.89116 -3.01565 -0.86865 1.14663 0.23789 -2.92294 2.36852 -0.79231 -1.92718 1.19518 -0.03135 3.12992 -3.13638 0.02489 0.08785 -3.02961 -3.08880 0.07693 -3.05509 -0.95926 1.14704 1.09156 -3.09579 -0.98948 -0.94839 1.14744 -3.02944 2.53820 -0.62500 0.40923 -2.75398 -1.68980 1.43018 0.03149 -3.08678 -3.13495 0.02996 3.01734 -1.08393 0.92633 -0.14722 2.03469 -2.23824 1.13061 -0.98483 -3.07305 -1.05205 3.11570 1.02748 -3.08268 1.08507 -1.00315 1.01721 -1.09518 3.09985 -3.04679 1.12400 -0.96415 -0.99303 -3.10542 1.08961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.008364 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.603627e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 19 19 20 21 21 21 22 22 22 23 23 23 17 46 18 47 18 5 6 8 13 7 10 24 12 14 25 9 16 18 11 26 27 11 30 31 15 28 29 32 33 15 19 34 35 36 17 37 38 39 40 41 42 20 43 20 44 21 22 23 45 48 49 50 51 52 53 1.4829 0.9907 1.4075 0.9957 1.2528 1.5813 1.5773 1.5575 1.5577 1.5827 1.5571 1.1085 1.5273 1.5539 1.1159 1.5569 1.5673 1.5347 1.548 1.1068 1.1087 1.5455 1.1077 1.1056 1.506 1.1078 1.1116 1.1059 1.1075 1.3644 1.47 1.105 1.1056 1.101 1.5415 1.1079 1.1056 1.1003 1.1035 1.1026 1.1059 1.5258 1.1165 1.3699 1.0975 1.5261 1.5434 1.5578 1.1083 1.1069 1.1056 1.1054 1.1038 1.1065 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 18 5 5 5 6 6 8 4 4 4 7 7 10 4 4 4 12 12 14 5 5 5 9 9 16 4 4 4 11 11 26 7 7 7 11 11 30 5 5 5 15 15 28 8 8 8 9 9 32 6 6 15 4 4 4 34 34 35 6 6 6 17 17 37 10 10 12 7 7 7 40 40 41 1 1 1 14 14 20 2 2 3 12 12 20 17 17 19 20 20 20 22 22 23 21 21 21 48 48 49 21 21 21 51 51 52 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 46 47 6 8 13 8 13 13 7 10 24 10 24 24 12 14 25 14 25 25 9 16 18 16 18 18 11 26 27 26 27 27 11 30 31 30 31 31 15 28 29 28 29 29 9 32 33 32 33 33 15 19 19 34 35 36 35 36 36 17 37 38 37 38 38 12 39 39 40 41 42 41 42 42 14 20 43 20 43 43 3 7 7 20 44 44 19 21 21 22 23 45 23 45 45 48 49 50 49 50 50 51 52 53 52 53 53 108.1065 108.4342 109.2111 108.8782 110.6874 111.8643 105.9366 110.2456 112.8298 112.3685 107.2939 109.1825 107.6058 107.2833 115.2762 114.2974 105.8544 107.8134 106.3336 106.6144 110.8671 111.2372 112.5266 109.1193 109.5535 103.2485 112.6562 109.6454 109.1744 108.9081 109.7733 106.4955 114.024 107.8844 108.978 109.1685 109.6799 106.8494 114.5473 108.8838 110.532 108.7773 108.5286 105.1398 112.7546 110.3022 109.3223 109.2351 108.8871 106.1131 121.6023 117.3224 121.0438 110.5258 110.6431 113.4114 107.8727 106.2224 107.9169 110.5018 111.0422 110.4073 109.2095 107.7454 107.8349 124.0359 116.7721 119.1831 111.2759 110.385 110.2785 109.0374 108.3417 107.4159 110.8991 107.6485 108.567 111.6953 108.6392 109.3341 120.4677 112.1103 127.2258 124.738 116.03 119.2181 118.6527 117.0126 124.3229 114.1359 110.4528 106.4563 110.3531 108.5966 106.4715 111.5128 111.6786 109.8831 108.203 107.5444 107.8584 111.169 110.786 110.1526 108.7398 107.7204 108.1685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 47 47 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 8 8 8 4 4 4 10 10 10 24 24 24 4 4 4 7 7 7 24 24 24 4 4 14 14 25 25 4 4 4 12 12 12 25 25 25 5 5 5 16 16 16 18 18 18 5 5 5 9 9 9 18 18 18 5 5 9 9 16 16 4 4 4 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 5 5 28 28 29 29 6 6 19 19 6 6 15 15 6 6 6 37 37 37 38 38 38 1 1 14 14 43 43 12 12 44 44 17 17 17 19 19 19 20 20 20 23 23 23 45 45 45 20 20 20 22 22 22 45 45 1 1 1 2 2 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 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 17 17 17 18 18 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 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 20 43 3 7 7 10 24 7 10 24 7 10 24 12 14 25 12 14 25 12 14 25 11 26 27 11 26 27 11 26 27 34 35 36 34 35 36 34 35 36 9 16 18 9 16 18 9 16 18 15 28 29 15 28 29 15 28 29 15 19 15 19 15 19 17 37 38 17 37 38 17 37 38 11 30 31 11 30 31 11 30 31 40 41 42 40 41 42 40 41 42 2 3 2 3 2 3 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 12 39 12 39 12 39 10 39 10 39 20 44 20 44 1 20 43 1 20 43 1 20 43 19 21 19 21 19 21 17 21 17 21 22 23 45 22 23 45 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 -57.6614 -180.1228 61.624 0.9937 176.2605 178.4272 54.4575 -63.2275 56.0192 -67.9506 174.3644 -65.3164 170.7139 53.0288 -42.9464 -168.7044 74.2733 77.6523 -48.1057 -165.128 -162.192 72.05 -44.9723 -56.2154 -177.6723 66.0111 -177.0076 61.5355 -54.7811 65.3896 -56.0673 -172.3839 -170.6755 -51.2534 70.1696 -52.4063 67.0158 -171.5611 68.7997 -171.7781 -50.3551 -52.6681 -174.2833 70.4162 73.0385 -48.5767 -163.8771 -170.8309 67.5539 -47.7466 -40.5917 -162.6128 82.3717 -166.5643 71.4147 -43.6009 77.0996 -44.9215 -159.937 17.5998 -164.4187 146.6262 -35.3924 -99.3495 78.6319 -170.4357 -49.0886 70.4665 59.9858 -178.6672 -59.1121 -53.8514 67.4956 -172.9493 49.0726 -72.3653 171.9732 171.9223 50.4845 -65.1771 -75.7117 162.8504 47.1889 -52.684 68.5229 -172.9418 -175.3122 -54.1053 64.4301 68.2306 -170.5625 -52.0271 50.0736 -135.0508 173.89 -11.2344 -69.961 104.9145 54.1416 -68.2759 175.4096 176.0165 53.5991 -62.7154 -67.7468 169.8357 53.5212 -50.2697 72.7447 -171.7848 70.4542 -166.5313 -51.0608 -172.787 -49.7725 65.6979 13.7104 -167.3909 135.7894 -45.3118 -110.3267 68.572 -1.8049 179.3213 -179.7117 1.4145 5.0951 -173.5353 -176.9115 4.458 -174.9883 -54.9098 65.7697 62.585 -177.3365 -56.657 -54.2893 65.7891 -173.5313 145.3521 -35.8423 23.3833 -157.8111 -96.8899 81.9157 1.8118 -176.8997 -179.5982 1.6903 172.718 -62.2613 52.9339 -8.5511 116.4696 -128.3353 64.8195 -56.3801 -176.0296 -60.2541 178.5463 58.8968 -176.607 62.1934 -57.4561 58.2635 -62.7673 177.5909 -174.5922 64.377 -55.2648 -56.9221 -177.9529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 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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 52 H 1S 2S 53 H 1S 2S 1 -0.7911 -0.4714 -1.1499 1.4732 -153.9918 -135.3400 -134.8476 6.5943 0.7428 -5.5882 -12.5987 6.0532 6.5455 6.5943 0.7428 -5.5882 -13.5722 16.3035 -23.1198 11.7314 -49.9968 -26.5343 -37.5621 11.9014 -0.6680 -1.6395 -9448.1896 -1432.1034 -966.4768 144.9625 155.5856 119.0365 37.4975 138.0086 50.5351 -1843.2281 -1579.5174 -431.8502 -25.9582 0.7075 -6.8521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,13,16,11,15,10,8,9,19,14,21,12,20,6,17,5,18,4,7,1,2,3/E:(1,2)/CRV:6.3,10.3,13.3,14.3,18.3,23.1/rA:53OOO1CCCCCCCCC3CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s8s9;s6;s4;s6;s10s12;s7;s1s14;s2s3s7;s12;s17s19;s20;s21;s21;s5;s6;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s19;s21;s1;s2;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5940125 0.1318345 0.1242063 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= 280 280 281 281 281 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17244 LenP2D= 54160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.71D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 280 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1003.86862270334 -1003.98106238201 -0.112439678676 -1004.35083466539 -0.369772283375 -1004.19606703194 0.154767633454 -1004.43211363247 -0.236046600532 -1004.44111512008 -0.009001487607 -1004.44159878727 -0.000483667195 -1004.44164559712 -0.000046809852 -1004.44164983274 -0.000004235616 -1004.44197193488 -0.000322102145 -1004.44197314605 -0.000001211162 -1004.44197261776 0.000000528285 -1004.44197347565 -0.000000857894 -1004.44197350419 -0.000000028536 -1004.44197350663 -0.000000002436 -1004.44197350696 -0.000000000334 -1004.44197350695 0.000000000008 -1004.44197350695 0.000000000000 -1004.44197351 18 1.000249105094e+03 -6.588745341661e+03 2.459789815383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11259754e-01 -1.85476433e-01 -4.52410830e-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 8 8 8 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 1 1 0.020158371 0.007675769 0.010496720 0.008792626 -0.018820729 -0.021972215 -0.040802580 0.050967548 0.024849354 0.003598414 -0.000678781 -0.006402892 0.002500413 -0.004135418 -0.006171645 -0.006562302 0.002385116 -0.005968623 -0.006430698 0.007577519 -0.000372389 0.005724825 0.000879366 0.004282144 -0.005532598 -0.000679627 0.004865387 -0.006496427 -0.004465319 0.002286880 -0.002957378 0.009133178 0.004116856 0.019455268 0.007502066 -0.005748347 -0.003500304 0.006428895 -0.000158770 -0.000097535 -0.002711639 -0.001138758 -0.012954325 -0.013216182 0.005072390 -0.002186709 -0.009493699 -0.003707828 -0.005697735 0.000293650 -0.000267819 0.027250665 -0.036541139 -0.012117442 -0.018326674 -0.012439627 0.006483542 0.011109496 0.016262874 -0.007851273 0.007229503 0.010127936 0.000286180 0.001731050 0.001549928 0.003839728 0.004015959 -0.000917539 -0.003669805 0.000507284 0.001679289 0.006708075 -0.000246052 0.003216171 0.004781391 -0.000784583 0.000987211 -0.000704115 -0.000206188 -0.000567433 0.000945454 -0.000148269 0.001130355 0.001928408 -0.000203577 -0.002570131 -0.001806104 -0.000247088 0.000439404 -0.000476758 0.000847737 -0.000799531 -0.001694730 0.000459756 -0.002727158 0.003309545 0.000112400 -0.000330720 0.000693166 0.002227691 0.002504269 -0.000037318 0.000004054 -0.002986924 -0.004619636 -0.001806358 0.001152664 -0.001569694 0.003396671 0.000605594 -0.001827857 0.003967974 -0.002686628 -0.002482809 0.006963316 -0.003926501 0.002428748 0.000552781 -0.001255637 -0.003624354 0.003011470 -0.001617191 0.004846629 -0.005307718 0.002793291 0.001190727 -0.006107253 -0.003186399 -0.000870444 0.002489691 -0.003060319 0.002499250 -0.006842101 -0.011718418 0.000903659 -0.006260873 0.011823445 -0.004209284 -0.001937128 0.002733263 0.003869710 -0.002262214 -0.007413626 0.000404375 -0.002011908 0.002995345 0.003879838 0.007416097 -0.000300535 -0.000485331 -0.001944464 0.002604265 -0.006469925 -0.003426435 -0.006191515 0.001393460 0.007763959 -0.000010043 0.000064550 0.050967548 0.008889293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.45902921221 -1004.45905850723 -0.000029295018 -1004.45905807534 0.000000431889 -1004.45905878555 -0.000000710213 -1004.45905880181 -0.000000016260 -1004.45905882220 -0.000000020382 -1004.45905882322 -0.000000001023 -1004.45905882330 -0.000000000076 -1004.45905882332 -0.000000000028 -1004.45905882 9 9.992539095430e+02 -6.532590463212e+03 2.432290898598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809227 -18.765177 -18.756812 -10.034488 -9.950245 -9.932392 -9.912579 -9.906474 -9.904999 -9.899417 -9.899285 -9.895785 -9.894372 -9.893972 -9.893574 -9.891518 -9.889772 -9.888450 -9.886073 -9.884460 -9.877961 -9.874290 -9.873562 -1.015722 -0.933797 -0.923283 -0.786282 -0.760237 -0.729579 -0.713015 -0.698868 -0.682321 -0.654078 -0.646009 -0.612843 -0.607940 -0.604456 -0.596594 -0.563576 -0.554573 -0.543630 -0.519371 -0.505561 -0.489549 -0.459076 -0.456749 -0.447398 -0.438120 -0.426516 -0.417555 -0.411114 -0.409578 -0.396302 -0.387997 -0.385243 -0.379918 -0.375873 -0.372388 -0.359881 -0.359081 -0.353394 -0.350232 -0.346712 -0.341363 -0.334851 -0.331143 -0.327910 -0.324954 -0.318914 -0.314432 -0.305191 -0.303911 -0.301723 -0.297567 -0.295506 -0.288673 -0.279143 -0.275524 -0.271599 -0.269540 -0.257153 -0.252365 -0.247074 -0.243251 -0.227766 -0.217111 -0.175726 -0.052008 -0.041967 0.025707 0.033923 0.053365 0.076983 0.085084 0.087738 0.095277 0.097393 0.098945 0.107828 0.114643 0.118385 0.118869 0.121359 0.124791 0.129963 0.134018 0.136281 0.140016 0.145280 0.146564 0.151165 0.157061 0.158794 0.162428 0.166911 0.171817 0.173101 0.175889 0.177008 0.179921 0.187581 0.192053 0.194039 0.196711 0.198761 0.203391 0.208535 0.213507 0.220876 0.222851 0.227721 0.230739 0.233037 0.238308 0.243894 0.248369 0.254471 0.257853 0.265658 0.272711 0.273060 0.279215 0.287433 0.290055 0.297676 0.307354 0.310832 0.311947 0.325126 0.326282 0.332750 0.335442 0.341102 0.350872 0.353365 0.359153 0.361764 0.367970 0.378606 0.382779 0.389384 0.393338 0.399838 0.403949 0.408694 0.410309 0.429144 0.434017 0.442668 0.445295 0.452478 0.458077 0.461157 0.476022 0.478340 0.486820 0.493112 0.501342 0.508380 0.510353 0.519192 0.527705 0.531418 0.539580 0.546401 0.559391 0.562420 0.571161 0.582853 0.595112 0.602272 0.603849 0.614836 0.619914 0.632548 0.647803 0.657912 0.671599 0.690312 0.695998 0.733224 0.743249 0.750905 0.763595 0.778358 0.783343 0.801761 0.829244 0.843250 0.847001 0.862749 0.868159 0.882201 0.898689 0.919725 0.923174 0.931381 0.945134 0.956370 0.960572 0.970557 0.990205 0.996753 1.005877 1.027506 1.035918 1.047693 1.048670 1.061606 1.067073 1.074492 1.083468 1.085938 1.104512 1.108506 1.120414 1.127420 1.136041 1.139464 1.149213 1.158091 1.168176 1.180975 1.192023 1.199117 1.212554 1.228662 1.236498 1.266843 1.270689 1.278936 1.282140 1.306819 1.332738 1.340422 1.385370 1.403432 1.424819 1.458474 1.477221 1.485922 1.517995 1.555732 1.619146 1.688663 1.753241 1.781384 22.389432 22.467627 22.536153 22.559169 22.595794 22.611437 22.622321 22.630765 22.648321 22.651797 22.665550 22.686161 22.688707 22.705713 22.720768 22.733998 22.738569 22.764860 22.784066 22.813881 41.487343 41.529565 41.570995 29.115706 29.116481 29.118313 15.955897 15.958840 15.958280 15.959683 15.958083 15.956663 15.953669 15.954703 15.955932 15.958625 15.955774 15.955390 15.957049 15.954327 15.952814 15.957566 15.956681 15.954950 15.956770 15.957074 2.500382 2.855821 2.513337 1.322633 1.428726 1.418882 1.419246 1.406449 1.425964 1.542210 1.532077 1.390108 1.384583 1.405569 1.638340 1.465815 1.582299 1.336795 1.411730 1.526297 1.391118 1.080767 1.557588 1.215125 1.273394 1.164145 1.486832 1.865756 1.211962 1.188511 1.070209 1.221549 1.159638 1.216522 1.139830 1.279963 1.118507 1.628886 1.279750 1.239201 1.150020 1.295576 1.375178 1.289607 1.170700 1.226079 1.218187 1.535660 1.223342 1.309081 1.306186 1.677525 1.198066 1.428631 1.714074 1.704233 1.543207 1.455273 1.320622 1.570657 1.376672 2.339150 2.154193 1.269249 2.289337 1.448817 1.400684 1.526815 1.412298 1.148733 1.367575 1.336108 1.112820 1.103994 1.436384 1.088409 1.184433 1.289924 1.244365 1.227893 1.212854 1.606197 1.159338 1.228085 1.063950 1.406583 1.202892 1.390018 1.188596 1.136352 1.343650 1.284729 1.307114 1.382291 1.317959 1.511033 1.260665 1.298733 1.354203 1.196495 1.291317 1.367595 1.277602 1.574653 1.438055 1.537414 1.443518 1.371922 1.471500 1.596704 1.418922 1.591145 1.523977 1.572994 1.573966 1.370592 1.559616 1.606407 1.662683 1.308876 1.435066 1.643012 1.574473 1.529132 1.563181 1.788674 1.830012 1.687321 1.773775 1.741616 1.823227 1.771438 1.790466 1.487481 1.458463 2.040662 1.782251 1.814391 1.956117 1.968438 2.176579 2.060650 2.213215 2.078425 2.347199 2.358732 2.138533 2.043331 1.860989 2.068685 2.077197 2.474521 2.468288 2.134818 2.287390 2.173178 2.195080 1.971013 2.048810 2.190510 2.084347 2.383279 2.090395 2.185288 1.909354 2.090616 2.058391 2.154542 1.986299 2.421513 2.259309 2.024434 2.342264 2.281547 2.205093 2.529929 2.430971 2.217897 2.373092 2.200833 2.301634 2.590292 2.174735 2.374819 2.752780 2.754513 2.494094 2.778104 2.692356 2.760897 2.693837 2.673442 2.773199 2.909246 2.955129 3.002739 2.869855 2.969508 2.983465 2.977216 2.938503 2.941783 3.012385 2.957921 2.884773 2.905496 2.870887 2.888718 2.778043 2.878434 2.877591 2.644330 2.777589 2.875342 2.877206 2.708013 2.642239 2.754970 2.687511 2.733163 2.798223 2.713391 2.796667 2.742381 2.773134 2.848705 2.882829 2.792061 2.873246 2.757171 2.846429 2.832386 2.921513 3.016257 3.019288 3.331617 3.022812 3.237965 2.971257 3.162484 3.617035 4.759805 4.650951 5.241400 57.412640 57.403214 57.418273 57.411449 57.408776 57.400912 57.405102 57.402616 57.399866 57.397628 57.405789 57.393861 57.382758 57.384635 57.385230 57.399788 57.402808 57.390633 57.400861 57.396642 105.851558 105.847642 105.838893 9.992539095430D+02 PT10672.200S 2018-04-14T15:38:51.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13229 0.85951 0.94171 0.90381 1.18444 0.97070 1.30717 0.44836 0.20566 0.50454 1.13228 0.85943 0.94538 0.88729 1.23429 1.23010 1.00682 0.47040 0.45337 0.21837 1.13243 0.85922 0.97045 0.83736 1.05183 1.05978 1.30726 0.29383 0.24647 0.43101 1.17435 0.81387 0.71600 0.56128 0.85605 0.85654 0.86460 -0.04599 -0.07603 -0.13583 1.17433 0.81393 0.71383 0.66389 0.83813 0.86388 0.91046 0.01210 0.05231 0.18772 1.17429 0.81386 0.71420 0.67326 0.86986 0.86308 0.90040 0.03420 0.05204 0.15056 1.17432 0.81382 0.72461 0.53098 0.87024 0.86323 0.86476 -0.03365 -0.07786 -0.04922 1.17424 0.81411 0.71646 0.67939 0.88192 0.91891 0.87620 0.12592 0.22116 0.11807 1.17426 0.81415 0.71905 0.65915 0.91978 0.88800 0.86199 0.20359 0.11586 0.13191 1.17421 0.81407 0.71812 0.67389 0.88911 0.89900 0.90342 0.09705 0.18490 0.17370 1.17425 0.81418 0.71808 0.64887 0.86567 0.88532 0.92088 0.07446 0.14664 0.22359 1.17435 0.81379 0.75476 0.35920 0.91516 0.89581 0.79737 -0.14926 -0.17533 0.08293 1.17417 0.81413 0.71872 0.75445 0.92799 0.90378 0.90572 0.21156 0.21664 0.22385 1.17425 0.81405 0.72018 0.66192 0.86779 0.88619 0.92167 0.11342 0.20824 0.20663 1.17432 0.81394 0.73818 0.61339 0.90540 0.91234 0.80816 0.16553 0.16820 0.24559 1.17420 0.81421 0.72298 0.73599 0.91413 0.87252 0.94167 0.21060 0.16044 0.26048 1.17440 0.81391 0.73703 0.61355 0.83505 0.80604 0.92286 0.07836 0.07527 0.17669 1.17464 0.81360 0.80848 0.25118 0.79085 0.82804 0.82482 0.17349 0.15327 0.12707 1.17430 0.81380 0.73978 0.64298 0.91181 0.92565 0.80880 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O 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 H H -0.458192 -0.437736 -0.189623 0.415158 -0.230593 -0.245744 0.318759 -0.526381 -0.487746 -0.527468 -0.471930 0.531215 -0.851008 -0.574330 -0.545067 -0.807233 -0.233155 0.054566 -0.632091 0.463112 -0.208643 -0.723255 -0.718924 0.273312 0.226493 0.219387 0.234525 0.230468 0.222675 0.197897 0.226866 0.229244 0.204345 0.221407 0.235635 0.245557 0.193011 0.248975 0.228771 0.246392 0.243436 0.227989 0.213523 0.233879 0.265127 0.339911 0.376019 0.200999 0.231905 0.214092 0.222082 0.216191 0.216200 0.00000 -9.93239 -9.91258 -9.90647 -9.90500 -9.89942 -9.89929 -9.89579 -9.89437 -9.89397 -9.89357 -9.89152 -9.88977 -9.88845 -9.88607 -9.88446 -9.87796 -9.87429 -9.87356 -1.01572 -0.93380 -0.92328 -0.78628 -0.76024 -0.72958 -0.71301 -0.69887 -0.68232 -0.65408 -0.64601 -0.61284 -0.60794 -0.60446 -0.59659 -0.56358 -0.55457 -0.54363 -0.51937 -0.50556 -0.48955 -0.45908 -0.45675 -0.44740 -0.43812 -0.42652 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80923 -18.76518 -18.75681 -10.03449 -9.95024 -9.93239 -9.91258 -9.90647 -9.90500 -9.89942 -9.89929 -9.89579 -9.89437 -9.89397 -9.89357 -9.89152 -9.88977 -9.88845 -9.88607 -9.88446 -9.87796 -9.87429 -9.87356 -1.01572 -0.93380 -0.92328 -0.78628 -0.76024 -0.72958 -0.71301 -0.69887 -0.68232 -0.65408 -0.64601 -0.61284 -0.60794 -0.60446 -0.59659 -0.56358 -0.55457 -0.54363 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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 52 H 1S 2S 53 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13237 0.85943 0.94544 0.92316 1.17825 0.96849 1.28425 0.45297 0.22388 0.48795 1.13236 0.85935 0.95137 0.89986 1.22398 1.22280 0.99782 0.46014 0.45639 0.22364 1.13252 0.85915 0.97427 0.85751 1.04067 1.03980 1.29966 0.29687 0.27812 0.44343 1.17439 0.81388 0.71444 0.58736 0.84776 0.84983 0.85885 -0.04440 -0.06395 -0.10536 1.17436 0.81395 0.71432 0.67289 0.82775 0.86269 0.90814 0.01733 0.06414 0.14338 1.17431 0.81387 0.71415 0.68332 0.86283 0.85619 0.90336 0.03830 0.05088 0.10914 1.17437 0.81384 0.72341 0.55180 0.86280 0.86187 0.84968 -0.01361 -0.06731 -0.03456 1.17427 0.81412 0.71673 0.68507 0.87477 0.91144 0.87818 0.11067 0.20717 0.13728 1.17428 0.81416 0.71944 0.66105 0.92044 0.87741 0.86296 0.19462 0.09994 0.14357 1.17423 0.81408 0.71797 0.68311 0.88249 0.90217 0.89849 0.10548 0.19179 0.16251 1.17427 0.81418 0.71869 0.65232 0.85902 0.88052 0.92214 0.07649 0.15151 0.21970 1.17439 0.81381 0.75378 0.38688 0.91016 0.87694 0.80144 -0.14497 -0.13647 0.04536 1.17422 0.81416 0.71975 0.75123 0.92469 0.90422 0.88816 0.23043 0.21890 0.20292 1.17427 0.81404 0.71990 0.66460 0.86056 0.88198 0.92455 0.09132 0.20119 0.21899 1.17437 0.81397 0.73835 0.62723 0.89822 0.89075 0.81174 0.15269 0.17704 0.23709 1.17425 0.81422 0.72302 0.74140 0.91076 0.85927 0.93547 0.21186 0.15468 0.25057 1.17443 0.81390 0.73374 0.62954 0.82746 0.79221 0.92635 0.07981 0.07573 0.17241 1.17473 0.81364 0.80777 0.28861 0.78791 0.78444 0.83017 0.16708 0.15268 0.13161 1.17434 0.81382 0.73977 0.66822 0.90663 0.91321 0.80677 0.13022 0.19707 0.28043 1.17444 0.81386 0.75300 0.43268 0.91157 0.87142 0.77321 -0.14905 -0.11536 0.11389 1.17430 0.81411 0.72202 0.59586 0.85815 0.90663 0.86167 0.09176 0.08463 0.06101 1.17425 0.81429 0.72373 0.70527 0.91172 0.88500 0.90726 0.23827 0.16453 0.21083 1.17427 0.81430 0.72590 0.69654 0.90825 0.92459 0.86364 0.22057 0.24716 0.14884 0.51509 0.22350 0.51150 0.27984 0.51747 0.26239 0.51499 0.25796 0.51395 0.25340 0.51192 0.26172 0.51517 0.29158 0.51163 0.25840 0.51447 0.25460 0.51438 0.28379 0.51394 0.27204 0.51107 0.26732 0.51635 0.23142 0.51608 0.29403 0.51122 0.24262 0.51610 0.26506 0.50962 0.24748 0.51322 0.24857 0.51021 0.26381 0.51444 0.28434 0.51711 0.23709 0.51017 0.23703 0.49043 0.17257 0.47328 0.14972 0.51083 0.28434 0.51127 0.26588 0.51132 0.27167 0.51329 0.24246 0.51033 0.27890 0.51153 0.27694 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 O O O 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 H H -0.456191 -0.427720 -0.221989 0.367196 -0.198957 -0.206352 0.277713 -0.509707 -0.467871 -0.532338 -0.468853 0.518680 -0.828686 -0.551402 -0.521458 -0.775481 -0.225582 0.061356 -0.630472 0.420332 -0.170135 -0.735152 -0.724068 0.261403 0.208669 0.220140 0.227053 0.232645 0.226355 0.193249 0.229969 0.230930 0.201828 0.214014 0.221608 0.252228 0.189898 0.246161 0.218838 0.242900 0.238208 0.225981 0.201217 0.245803 0.252800 0.337010 0.376991 0.204830 0.222848 0.217009 0.244258 0.210764 0.211531 0.00000 -1.78809850e-01 -2.60230873e-01 -4.21702965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4545 -0.6614 -1.0719 1.3390 -154.4448 -136.2600 -134.4296 6.5779 -1.2890 -5.2645 -12.7333 5.4514 7.2819 6.5779 -1.2890 -5.2645 12.1411 24.4757 -31.3318 9.5053 -55.4411 -20.8218 -37.5715 7.6851 -3.5979 -11.3244 -9840.4388 -1477.6548 -978.3685 122.8684 111.9187 79.9746 63.6415 157.1046 94.3232 -1902.8714 -1632.0999 -439.3984 13.2234 -27.8800 -2.3938 0 -1004.4590588 6.439E-9 2.404E-5 -9.4669113,4.0530057,5.4139055,4.8905328,-0.958374,-3.9140624 C01 [X(C20H30O3)] -0.1788098 -0.2602309 -0.421703 @ 0.000064770 -0.000020236 -0.000056641 -0.000013463 0.000004855 -0.000032348 -0.000010385 0.000030389 0.000004886 -0.000007096 -0.000032403 -0.000028206 -0.000002805 0.000004786 0.000011346 -0.000047262 0.000014318 -0.000050267 0.000019197 0.000099355 -0.000038874 0.000042192 0.000004300 -0.000003416 -0.000011835 -0.000065116 -0.000024522 0.000051561 0.000016565 -0.000003814 -0.000026099 0.000018023 0.000010485 -0.000002875 -0.000049787 0.000025476 0.000043660 -0.000046167 0.000021281 0.000002860 0.000034650 0.000008502 0.000008208 0.000001992 -0.000012010 -0.000040206 -0.000016381 0.000026660 -0.000024118 -0.000010817 -0.000038318 0.000016855 -0.000098888 0.000038619 0.000011506 0.000000125 0.000005805 0.000018950 0.000008747 0.000009898 -0.000069539 0.000000270 0.000074568 0.000011146 0.000006671 -0.000030595 -0.000000355 0.000020174 0.000000559 0.000005640 -0.000002361 0.000001318 0.000000221 0.000008815 -0.000005793 0.000018724 0.000005489 -0.000002669 -0.000009431 0.000024790 0.000008896 0.000016232 -0.000005070 -0.000008819 -0.000010891 -0.000009090 -0.000015307 -0.000011270 0.000020364 -0.000005372 0.000004098 0.000016060 0.000000888 0.000004176 -0.000000879 0.000007519 -0.000010030 -0.000003230 -0.000004637 -0.000011799 0.000015876 0.000028440 -0.000014550 0.000013414 0.000006845 0.000021133 0.000015396 -0.000016022 0.000000041 -0.000010407 0.000000364 -0.000023410 0.000003219 0.000009930 -0.000006625 0.000008951 0.000007242 0.000023644 -0.000001649 -0.000007067 -0.000019679 -0.000001583 -0.000010401 0.000003050 0.000014178 -0.000002435 -0.000004205 0.000005002 0.000022739 0.000003129 0.000008018 0.000002084 0.000002554 -0.000023817 -0.000005542 -0.000025251 -0.000002453 0.000044612 0.000004427 -0.000005493 0.000004181 -0.000002495 -0.000014370 0.000018216 0.000012555 -0.000001817 0.000011422 -0.000008099 -0.000004360 0.000011321 0.000017875 0.000000608 -0.000011251 -0.000015854 -0.000011887 -0.000007498 0.000001224 0.000012859 -0.000002278 288.2121999999998 AuxInfo=1/0/N:22,23,13,16,11,15,10,8,9,19,14,21,12,20,6,17,5,18,4,7,1,2,3/E:(1,2)/CRV:6.3,10.3,13.3,14.3,18.3,23.1/rA:53OOO1CCCCCCCCC3CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s8s9;s6;s4;s6;s10s12;s7;s1s14;s2s3s7;s12;s17s19;s20;s21;s21;s5;s6;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s19;s21;s1;s2;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000288368 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,13,16,11,15,10,8,9,19,14,21,12,20,6,17,5,18,4,7,1,2,3/E:(1,2)/CRV:6.3,10.3,13.3,14.3,18.3,23.1/rA:53OOO1CCCCCCCCC3CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s8s9;s6;s4;s6;s10s12;s7;s1s14;s2s3s7;s12;s17s19;s20;s21;s21;s5;s6;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s19;s21;s1;s2;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16640.inp" -scrdir="/scratch/" chk=000288368-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 000288368 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000618 0.000098 0.050700 0.009954 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.076677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2096.5865583179 290 672 290 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H30O3 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 0 288.2121999999998 AuxInfo=1/0/N:22,23,13,16,11,15,10,8,9,19,14,21,12,20,6,17,5,18,4,7,1,2,3/E:(1,2)/CRV:6.3,10.3,13.3,14.3,18.3,23.1/rA:53OOO1CCCCCCCCC3CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s5;s8s9;s6;s4;s6;s10s12;s7;s1s14;s2s3s7;s12;s17s19;s20;s21;s21;s5;s6;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s19;s21;s1;s2;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5940125 0.1318345 0.1242063 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= 98476 LenC2= 17244 LenP2D= 54160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.71D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 280 280 280 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1003.90720184324 -1003.98399887066 -0.076797027414 -1004.32406895663 -0.340070085973 -1002.94740986715 1.376659089481 -1004.29987261069 -1.352462743544 -1004.45794842017 -0.158075809478 -1004.45820991214 -0.000261491965 -1004.45875936401 -0.000549451876 -1004.45880952468 -0.000050160667 -1004.45881283099 -0.000003306305 -1004.45908787610 -0.000275045113 -1004.45908830914 -0.000000433043 -1004.45908838655 -0.000000077410 -1004.45908909780 -0.000000711248 -1004.45908916605 -0.000000068255 -1004.45908916825 -0.000000002195 -1004.45908916914 -0.000000000888 -1004.45908916917 -0.000000000034 -1004.45908916923 -0.000000000065 -1004.45908917 19 9.992536980890e+02 -6.532590144787e+03 2.432290799211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566432. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.09D+02 1.46D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.45D+02 2.97D+00. 159 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.30D-01 3.78D-02. 159 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 9.64D-05 6.00D-04. 76 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 7.93D-09 4.80D-06. 4 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 6.21D-13 6.61D-08. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 6.23D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 718 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.660 16.435 211.436 6.233 4.507 171.834 447.614 64.433 409.059 19.789 9.524 310.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7475S 2018-04-14T16:10:15.000+02:00 -18.80922 -18.76517 -18.75681 -10.03448 -9.95025 -9.93240 -9.91258 -9.90648 -9.90498 -9.89941 -9.89930 -9.89578 -9.89437 -9.89398 -9.89357 -9.89153 -9.88976 -9.88846 -9.88609 -9.88448 -9.87796 -9.87429 -9.87356 -1.01572 -0.93379 -0.92328 -0.78628 -0.76024 -0.72958 -0.71302 -0.69887 -0.68232 -0.65408 -0.64601 -0.61285 -0.60794 -0.60445 -0.59659 -0.56358 -0.55457 -0.54363 -0.51937 -0.50556 -0.48955 -0.45908 -0.45675 -0.44741 -0.43812 -0.42652 -0.41755 -0.41111 -0.40958 -0.39630 -0.38800 -0.38525 -0.37992 -0.37587 -0.37239 -0.35988 -0.35908 -0.35339 -0.35023 -0.34671 -0.34136 -0.33485 -0.33114 -0.32791 -0.32495 -0.31891 -0.31443 -0.30519 -0.30391 -0.30173 -0.29757 -0.29551 -0.28867 -0.27914 -0.27552 -0.27160 -0.26954 -0.25715 -0.25236 -0.24707 -0.24325 -0.22776 -0.21711 -0.17573 -0.05200 -0.04196 0.02571 0.03393 0.05336 0.07697 0.08508 0.08773 0.09528 0.09739 0.09894 0.10782 0.11464 0.11838 0.11887 0.12135 0.12479 0.12996 0.13402 0.13628 0.14001 0.14528 0.14656 0.15116 0.15706 0.15878 0.16242 0.16690 0.17181 0.17310 0.17589 0.17701 0.17992 0.18757 0.19205 0.19404 0.19671 0.19876 0.20338 0.20853 0.21350 0.22087 0.22284 0.22772 0.23074 0.23303 0.23831 0.24389 0.24836 0.25446 0.25785 0.26565 0.27271 0.27305 0.27922 0.28743 0.29005 0.29768 0.30735 0.31083 0.31195 0.32512 0.32629 0.33274 0.33544 0.34110 0.35087 0.35336 0.35915 0.36176 0.36797 0.37861 0.38279 0.38939 0.39333 0.39982 0.40395 0.40870 0.41030 0.42914 0.43401 0.44266 0.44528 0.45246 0.45808 0.46114 0.47601 0.47833 0.48682 0.49308 0.50133 0.50838 0.51037 0.51917 0.52770 0.53140 0.53958 0.54640 0.55937 0.56242 0.57116 0.58286 0.59512 0.60227 0.60386 0.61485 0.61991 0.63254 0.64780 0.65792 0.67159 0.69030 0.69600 0.73323 0.74321 0.75089 0.76361 0.77837 0.78335 0.80176 0.82925 0.84325 0.84699 0.86276 0.86816 0.88220 0.89869 0.91972 0.92317 0.93138 0.94512 0.95637 0.96059 0.97055 0.99020 0.99674 1.00587 1.02750 1.03589 1.04769 1.04866 1.06160 1.06708 1.07450 1.08347 1.08594 1.10451 1.10850 1.12040 1.12740 1.13604 1.13946 1.14921 1.15810 1.16817 1.18096 1.19202 1.19912 1.21255 1.22866 1.23649 1.26684 1.27070 1.27894 1.28216 1.30681 1.33273 1.34041 1.38536 1.40344 1.42481 1.45847 1.47722 1.48592 1.51800 1.55575 1.61914 1.68866 1.75323 1.78139 22.38943 22.46763 22.53615 22.55917 22.59579 22.61143 22.62231 22.63076 22.64832 22.65180 22.66555 22.68615 22.68870 22.70571 22.72076 22.73399 22.73857 22.76486 22.78406 22.81388 41.48735 41.52956 41.57100 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 O O O 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 H H -0.456201 -0.427728 -0.221970 0.367510 -0.199456 -0.206145 0.277444 -0.510006 -0.467566 -0.532120 -0.469000 0.518723 -0.828552 -0.551398 -0.521481 -0.775486 -0.225432 0.061489 -0.630650 0.420236 -0.170099 -0.735221 -0.724076 0.261479 0.208608 0.220207 0.227101 0.232632 0.226313 0.193231 0.229987 0.230965 0.201831 0.213971 0.221552 0.252202 0.189854 0.246131 0.218815 0.242918 0.238229 0.225995 0.201184 0.245863 0.252785 0.337008 0.377001 0.204867 0.222860 0.217042 0.244251 0.210772 0.211531 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 O O O C C C C C C C C C C C C C C C C C C C C -0.119192 -0.050727 -0.221970 0.367510 0.062023 0.002463 0.277444 -0.062698 -0.044348 -0.073175 -0.036204 0.518723 -0.140827 -0.115412 -0.302666 -0.068344 -0.024248 0.061489 -0.384787 0.420236 0.082686 -0.090453 -0.057523 0.00000 1.79206385e-01 1.06888517e-01 -4.83366720e-01 2.91659786e+02 1.64350636e+01 2.11436000e+02 6.23250593e+00 4.50671960e+00 1.71834110e+02 -15.4641 -5.3046 0.0003 0.0006 0.0006 7.2762 29.7157 46.7710 67.5190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5686 46.5136 67.4910 80.7591 98.5743 106.8595 127.6588 131.6182 155.0133 162.9648 202.7233 208.9978 222.1861 236.8415 240.4919 256.4068 261.8740 272.5432 273.6708 281.7398 297.2110 302.4265 307.3059 334.7846 351.6003 362.3009 380.0643 393.5315 408.4115 422.2569 432.8685 450.1948 469.6145 497.4534 502.8982 518.7199 537.6079 580.6922 596.4818 596.9836 647.2456 654.5223 684.6410 697.3047 726.6359 750.4938 758.5214 805.7938 819.3079 842.0545 849.4745 866.4134 877.7565 897.3175 908.6289 917.2616 933.1362 947.8694 960.3519 964.4807 971.9424 984.5012 996.6527 1004.4194 1015.4215 1030.8186 1033.1777 1049.6374 1066.2357 1073.6072 1079.7518 1093.7297 1102.5447 1119.6270 1124.3154 1135.7114 1154.0495 1162.7087 1168.0022 1182.7098 1188.9514 1210.0092 1215.5900 1223.6702 1229.8382 1243.6120 1267.5495 1275.8241 1282.0854 1290.8256 1292.8134 1301.5885 1306.2288 1318.1875 1318.7323 1330.1882 1339.3293 1342.2575 1344.4542 1353.8936 1361.3018 1369.4761 1375.7879 1384.6454 1388.7485 1394.8131 1403.2917 1452.2155 1458.7198 1462.9360 1464.2912 1467.8161 1473.5720 1475.4049 1479.3081 1483.3857 1483.8445 1489.8079 1492.3171 1502.1355 1636.8781 1638.3285 1675.7929 2894.6981 2906.7170 2947.1296 2971.1548 2973.6005 2974.1645 2983.4764 2985.0431 2987.3908 2988.1498 2989.1116 2991.2221 2994.6326 3007.4674 3028.9158 3042.2844 3053.7285 3056.3162 3063.2259 3069.3292 3070.0214 3073.7223 3078.8165 3083.9044 3088.1676 3100.9070 3102.7788 3115.5482 3510.1049 3560.5939 3.8258 3.5651 3.2727 5.6732 4.2042 3.8687 2.5475 3.6886 2.8027 1.8292 2.9211 2.2760 1.6624 1.9727 2.0238 2.7328 2.6814 1.2589 1.3564 1.2253 2.5138 2.0807 2.4933 2.6088 3.0787 2.2593 3.0651 2.7591 3.0764 3.5960 3.1944 3.3199 3.2221 3.3889 3.0260 3.7962 3.0938 2.3836 1.9330 2.2005 2.4103 3.7737 3.4848 3.3141 4.8845 2.5811 2.5755 1.8262 1.9996 1.9678 2.3158 1.8273 2.4370 2.2046 1.3889 1.2933 2.0696 1.8775 1.4642 1.7544 1.7867 2.6273 2.0988 2.9280 2.1250 2.4349 2.1315 3.2528 2.6757 1.9075 1.8822 1.5280 2.1572 2.1617 1.9123 2.4193 2.0584 1.8675 1.4853 1.6689 2.0011 1.3340 1.4692 1.3512 2.1417 1.7031 1.4984 1.5682 1.3007 1.3370 1.3244 1.4854 1.6164 1.3427 1.4079 1.3405 1.4867 1.5111 1.4550 1.4449 1.4508 1.2325 2.4066 1.1982 1.2347 1.3193 1.5784 1.0839 1.0736 1.0863 1.0781 1.0603 1.0448 1.0592 1.0803 1.0488 1.0768 1.0592 1.0517 1.0558 8.1400 8.2387 7.2476 1.0816 1.0804 1.0642 1.0353 1.0597 1.0366 1.0553 1.0478 1.0653 1.0611 1.0507 1.0809 1.0639 1.0914 1.0989 1.0984 1.1008 1.1011 1.0995 1.0978 1.0996 1.0993 1.0987 1.0993 1.0902 1.1009 1.0947 1.0895 1.0639 1.0660 0.0020 0.0045 0.0088 0.0218 0.0241 0.0260 0.0245 0.0376 0.0397 0.0286 0.0707 0.0586 0.0484 0.0652 0.0690 0.1059 0.1083 0.0551 0.0599 0.0573 0.1308 0.1121 0.1387 0.1723 0.2242 0.1747 0.2609 0.2518 0.3023 0.3778 0.3527 0.3964 0.4187 0.4941 0.4509 0.6018 0.5268 0.4736 0.4052 0.4621 0.5949 0.9525 0.9624 0.9494 1.5195 0.8566 0.8731 0.6986 0.7909 0.8221 0.9846 0.8082 1.1063 1.0459 0.6756 0.6411 1.0618 0.9939 0.7956 0.9615 0.9944 1.5003 1.2283 1.7404 1.2909 1.5244 1.3406 2.1115 1.7922 1.2954 1.2929 1.0769 1.5450 1.5966 1.4242 1.8386 1.6152 1.4875 1.1938 1.3754 1.6666 1.1508 1.2791 1.1921 1.9085 1.5519 1.4184 1.5040 1.2597 1.3126 1.3042 1.4827 1.6249 1.3746 1.4425 1.3975 1.5712 1.6041 1.5496 1.5604 1.5840 1.3619 2.6838 1.3535 1.4030 1.5122 1.8313 1.3468 1.3459 1.3698 1.3619 1.3460 1.3367 1.3585 1.3928 1.3597 1.3969 1.3851 1.3799 1.4036 12.8501 13.0290 11.9918 5.3400 5.3784 5.4457 5.3848 5.5208 5.4023 5.5343 5.5009 5.6014 5.5822 5.5309 5.6981 5.6211 5.8160 5.9398 5.9898 6.0481 6.0601 6.0788 6.0936 6.1059 6.1194 6.1360 6.1600 6.1255 6.2372 6.2095 6.2306 7.7233 7.9627 0.1534 0.0565 0.0721 0.9725 1.9617 0.7488 0.2718 0.9779 0.4621 0.3292 0.7827 0.4049 0.7919 2.1697 3.8570 5.9490 9.3307 52.3607 20.1651 49.2886 0.6890 1.2996 0.3336 1.2145 3.5734 0.8116 1.2356 2.1510 2.7721 0.6496 1.9983 6.2018 1.7038 5.6384 3.7539 10.7161 1.3272 35.9815 31.5624 75.2599 3.0343 4.0342 7.4454 12.3169 25.2297 8.5292 4.9790 8.0806 12.4087 1.3005 5.0632 4.9694 7.4988 0.7886 6.8280 14.8338 13.6547 9.5414 4.3265 9.5423 3.9295 20.8463 11.9199 142.3713 104.6841 43.8489 23.6330 1.6186 2.5190 29.8453 3.2491 3.9872 6.9686 6.6299 5.8694 1.8029 5.8270 17.4133 33.4755 9.7498 2.4730 10.9220 23.3792 3.3463 13.0710 4.3680 8.2562 4.3268 1.5877 3.5093 0.2759 3.4288 9.2892 7.3285 3.2856 0.8198 3.8544 5.6907 7.5622 1.4490 2.9316 13.4170 4.7273 15.3979 15.3328 10.4225 9.7119 0.4584 1.7587 19.2633 8.0027 2.2034 5.4037 11.5004 16.1947 9.4719 32.6165 9.9074 18.4733 7.1406 54.5197 133.1562 1.6660 33.6674 33.0366 36.5400 29.8989 32.0387 41.9992 17.4375 2.7288 13.2069 10.3189 82.9906 3.6573 30.4869 39.2169 23.8016 34.4717 27.0023 39.9343 6.8052 28.6991 62.6787 68.3763 32.2423 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