Gaussian 09 GINC-KIMIK2031 CBGUSER 000170652 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,12,13,16,11,14,7,10,8,20,18,17,9,6,15,4,21,19,3,5,2,1/E:(1,2)/CRV:7.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:51OO1CCCCCCC3C3CCCC3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s6;s3;s6;s3;s5;s9s10;s9;s11;s15s16;s15;s18;s17;s2s19s20;s19;s19;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s1;s18;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27322.inp" -scrdir="/scratch/" chk=000170652.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000170652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 22 22 22 23 23 23 5 42 21 4 5 10 12 6 7 24 8 13 9 11 25 8 26 27 28 29 14 15 14 30 16 31 32 33 34 35 36 37 38 39 17 18 17 40 41 20 19 43 44 21 22 23 21 45 46 47 48 49 50 51 1.436 0.9724 1.2299 1.5461 1.5579 1.5077 1.5464 1.538 1.5253 1.1054 1.5513 1.5254 1.5367 1.5296 1.1024 1.5456 1.0948 1.0947 1.0962 1.0956 1.4658 1.3561 1.3453 1.0857 1.5301 1.0953 1.0956 1.0966 1.0945 1.0941 1.0954 1.0939 1.0962 1.084 1.4705 1.5186 1.5128 1.0972 1.0986 1.3443 1.5418 1.1002 1.0936 1.5279 1.5372 1.5365 1.4859 1.0856 1.0956 1.0961 1.0961 1.0964 1.0956 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 10 3 3 3 6 6 7 1 1 1 3 3 8 4 4 4 9 9 11 4 4 4 8 8 26 5 5 5 7 7 28 6 6 14 3 3 14 6 6 6 16 16 31 3 3 3 33 33 34 5 5 5 36 36 37 9 9 10 9 9 17 11 11 11 17 17 40 15 15 16 15 15 15 19 19 43 18 18 18 21 21 22 17 17 21 2 2 19 19 19 19 46 46 47 19 19 19 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 22 22 22 23 23 23 23 23 23 42 5 10 12 10 12 12 6 7 24 7 24 24 3 8 13 8 13 13 9 11 25 11 25 25 8 26 27 26 27 27 7 28 29 28 29 29 14 15 15 14 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 10 39 39 17 18 18 17 40 41 40 41 41 16 20 20 19 43 44 43 44 44 21 22 23 22 23 23 21 45 45 19 20 20 46 47 48 47 48 48 49 50 51 50 51 51 108.0295 99.4016 106.4312 114.2223 117.4037 111.4195 107.8839 115.6751 103.9375 107.1908 121.1465 103.0694 104.6193 109.3469 107.7885 107.1942 103.2811 116.2474 112.6979 112.5602 116.195 104.9486 110.0515 106.0574 106.183 104.3209 111.7525 112.3104 111.4739 109.3099 107.6891 106.4266 111.6602 111.8146 108.8888 110.1499 107.8756 116.6243 119.8194 123.4136 120.9035 119.2158 119.8307 109.4629 111.3652 110.9682 109.611 108.2697 107.087 110.8973 112.4175 112.5973 105.9429 107.4025 107.2137 110.7503 112.4835 110.6722 108.613 106.4644 107.6203 122.7617 119.2667 117.8498 121.207 125.0302 113.6153 114.3132 108.6304 108.2959 110.3783 108.065 106.8807 118.9777 122.6133 118.4083 113.318 107.1853 112.4785 109.3791 108.3236 105.8593 108.7258 108.9751 111.7166 109.6122 108.6406 109.1486 121.9619 121.441 116.545 122.8672 119.0746 117.9756 111.1959 111.4511 111.1608 107.689 107.9809 107.1746 110.9291 111.0886 112.1897 107.8424 106.7217 107.8527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 42 42 42 5 5 5 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 5 5 12 12 4 4 4 5 5 5 10 10 10 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 8 8 8 4 4 11 11 25 25 4 4 4 9 9 9 25 25 25 4 4 4 26 26 26 27 27 27 6 6 15 15 6 6 14 14 3 3 30 30 6 6 6 31 31 31 32 32 32 9 9 18 18 9 9 9 17 17 17 11 11 40 40 41 41 15 15 16 16 15 15 15 43 43 43 44 44 44 18 18 22 22 23 23 18 18 18 21 21 21 23 23 23 18 18 18 21 21 21 22 22 22 17 17 45 45 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 3 8 13 6 7 24 6 7 24 6 7 24 1 8 13 1 8 13 1 8 13 14 30 14 30 14 30 33 34 35 33 34 35 33 34 35 9 11 25 9 11 25 9 11 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 36 37 38 36 37 38 36 37 38 14 15 14 15 14 15 16 31 32 16 31 32 16 31 32 5 28 29 5 28 29 5 28 29 10 39 10 39 17 18 17 18 9 39 9 39 17 40 41 17 40 41 17 40 41 16 20 16 20 19 43 44 19 43 44 15 20 15 20 15 20 21 45 21 45 21 22 23 21 22 23 21 22 23 2 20 2 20 2 20 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 2 19 2 19 -174.4516 -62.8373 58.7292 -177.6985 47.0176 -63.408 -55.3399 169.3762 58.9507 63.5905 -71.6934 177.8811 72.4913 -42.0636 -166.0119 -41.6379 -156.1928 79.8589 -166.7335 78.7117 -45.2367 38.2496 -144.3279 148.4147 -34.1628 -84.7494 92.6731 178.9326 -62.6714 58.5566 67.285 -174.3191 -53.091 -62.9624 55.4335 176.6616 33.6608 -94.5203 148.5542 160.7309 32.5497 -84.3757 -82.9707 148.8481 31.9226 -33.4705 -154.0442 84.8012 -165.6596 73.7668 -47.3879 78.8286 -41.7451 -162.8997 -93.0118 148.2873 27.3091 22.6599 -96.041 142.9809 148.9075 30.2066 -90.7715 63.7307 -174.5204 -54.1018 -58.9008 62.8481 -176.7333 -177.8401 -56.0913 64.3273 7.3746 -168.4313 138.7113 -37.0947 -106.8456 77.3484 -172.5976 66.0374 -53.1585 58.0037 -63.3612 177.4429 -56.3594 -177.7243 63.0798 6.3693 126.8725 -115.0203 127.1291 -112.3677 5.7395 -113.9357 6.5674 124.6747 -26.6214 157.4795 149.019 -26.8801 1.1609 176.459 -174.3468 0.9513 1.3645 177.3186 -176.0422 -0.0882 -46.1136 -169.8622 74.4021 76.3048 -47.4438 -163.1795 -167.2014 69.05 -46.6857 12.4804 -167.8416 -163.3185 16.3595 138.4964 -100.7383 15.2084 -45.892 74.8733 -169.18 11.4618 -168.2299 134.2669 -45.4247 -109.1822 71.1262 3.9858 -178.7328 -176.3345 0.947 53.1671 172.5955 -66.7198 -66.3498 53.0785 173.7632 178.7113 -61.8603 58.8244 149.9145 -33.4239 30.8847 -152.4537 -88.3045 88.3571 58.7371 178.9043 -61.604 177.613 -62.2198 57.2719 -63.511 56.6562 176.1478 -178.5997 -58.6608 62.1466 61.4633 -178.5978 -57.7905 -58.0161 61.9227 -177.2699 -177.4269 5.7812 5.1657 -171.6262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16615 LenP2D= 52617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.91D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00260 0.00273 0.00295 0.00355 0.00420 0.00532 0.00676 0.00814 0.00871 0.01005 0.01101 0.01193 0.01373 0.01444 0.01682 0.01776 0.01989 0.02114 0.02135 0.02391 0.02987 0.03157 0.03281 0.03437 0.03734 0.03845 0.04064 0.04399 0.04505 0.04567 0.04941 0.05021 0.05174 0.05206 0.05288 0.05434 0.05448 0.05486 0.05513 0.05545 0.05558 0.05574 0.05608 0.05640 0.05655 0.05763 0.05850 0.06212 0.06542 0.06853 0.06903 0.07117 0.07372 0.07517 0.07685 0.07845 0.08710 0.09383 0.09525 0.09800 0.10001 0.11449 0.11786 0.13277 0.14788 0.15240 0.15580 0.15713 0.15940 0.15980 0.15990 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16015 0.16027 0.16066 0.16143 0.16173 0.16232 0.16362 0.18124 0.19426 0.19545 0.21235 0.22153 0.22728 0.23371 0.24420 0.24936 0.25733 0.26257 0.27086 0.27304 0.27345 0.27662 0.28109 0.28300 0.28628 0.28642 0.28815 0.28961 0.29110 0.29696 0.30094 0.30586 0.30883 0.31960 0.33129 0.33441 0.33491 0.33681 0.33829 0.33973 0.34084 0.34096 0.34113 0.34118 0.34126 0.34143 0.34161 0.34172 0.34176 0.34185 0.34208 0.34237 0.34264 0.34276 0.34318 0.34366 0.34437 0.34529 0.34749 0.34803 0.35293 0.35399 0.35701 0.39446 0.50517 0.52740 0.53461 0.53571 0.86385 RFO step: Lambda=-9.37319339D-08. 1 2 0.00127603 0.00000081 0.00000048 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.82026 1.87299 2.40773 2.95285 2.95857 2.85936 2.94472 2.92972 2.92639 2.09360 2.96816 2.90303 2.92347 2.92834 2.10463 2.96312 2.08737 2.08857 2.08907 2.09004 2.77625 2.63360 2.59178 2.07160 2.91439 2.08999 2.09005 2.08737 2.08320 2.08963 2.08806 2.08545 2.09329 2.07119 2.77064 2.88108 2.88510 2.09033 2.09998 2.61785 2.94117 2.10004 2.08675 2.92811 2.91983 2.94600 2.77298 2.07448 2.09029 2.08400 2.08974 2.08722 2.09103 2.08798 1.89089 1.75436 1.86959 1.97849 2.03239 1.92714 1.89996 2.00893 1.81263 1.80263 2.10409 1.85156 1.85704 1.81672 1.91874 1.89197 1.80482 2.03735 1.98510 1.94618 2.06158 1.84537 1.91106 1.85109 1.83203 1.80885 1.95568 1.94296 1.96016 1.92597 1.87143 1.86875 1.93107 1.91250 1.93805 1.94813 1.86606 2.06418 2.08261 2.13628 2.07876 2.09308 2.11085 1.89005 1.93485 1.92649 1.92615 1.90913 1.87729 1.93248 1.92331 1.95965 1.86959 1.88541 1.89048 1.93171 1.95645 1.92573 1.89482 1.88102 1.87150 2.13877 2.06776 2.07563 2.10937 2.15737 2.01175 1.97652 1.94399 1.89093 1.90652 1.88835 1.85250 2.09024 2.10923 2.08357 1.99294 1.89247 1.94646 1.88591 1.88622 1.85396 1.91155 1.92070 1.92636 1.92277 1.86935 1.91251 2.16287 2.10019 2.01888 2.12072 2.11859 2.04218 1.92841 1.92325 1.94126 1.90193 1.89152 1.87614 1.92427 1.91708 1.95060 1.89143 1.89156 1.88751 -3.06630 -1.14287 1.03682 -3.13320 0.81246 -1.12343 -1.00242 2.94324 1.00735 1.09367 -1.24386 3.10343 1.30845 -0.69715 -2.89088 -0.70324 -2.70884 1.38062 -2.88103 1.39656 -0.79717 0.72480 -2.45013 2.67089 -0.50405 -1.42074 1.68751 -3.13123 -1.06601 1.04300 1.19900 -3.01897 -0.90996 -1.05251 1.01271 3.12172 0.58381 -1.65231 2.58797 2.77787 0.54176 -1.50116 -1.39760 2.64946 0.60655 -0.59818 -2.71553 1.47198 -2.88057 1.28526 -0.81041 1.29760 -0.81975 -2.91543 -1.58774 2.58124 0.52791 0.34350 -1.77070 2.45916 2.57035 0.45615 -1.59718 0.99685 3.11511 -1.08359 -1.04613 1.07213 -3.12658 3.13673 -1.02819 1.05629 0.13146 -2.99447 2.44583 -0.68010 -1.86916 1.28810 -2.97381 1.19396 -0.88434 1.05681 -1.05861 -3.13691 -0.92378 -3.03920 1.16568 0.15371 2.26350 -1.93927 2.26806 -1.90535 0.17508 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0.00009 0.00001 0.00007 0.00008 -0.00017 -0.00005 0.00003 0.00006 0.00006 -0.00015 -0.00004 0.00019 -0.00002 -0.00010 0.00012 -0.00009 0.00016 -0.00007 0.00005 -0.00001 -0.00004 -0.00001 -0.00014 0.00016 0.00007 -0.00001 -0.00008 0.00000 0.00005 -0.00003 -0.00019 0.00004 0.00000 0.00008 0.00010 -0.00002 0.00015 -0.00004 -0.00009 0.00005 0.00006 -0.00010 -0.00014 0.00009 -0.00005 0.00004 0.00009 -0.00004 -0.00002 -0.00005 0.00002 -0.00003 0.00010 -0.00002 -0.00123 -0.00112 -0.00101 -0.00047 -0.00047 -0.00046 -0.00048 -0.00047 -0.00047 -0.00041 -0.00041 -0.00040 0.00089 0.00076 0.00089 0.00089 0.00077 0.00089 0.00107 0.00094 0.00107 0.00066 0.00090 0.00084 0.00108 0.00054 0.00078 -0.00079 -0.00076 -0.00073 -0.00102 -0.00098 -0.00095 -0.00081 -0.00077 -0.00074 -0.00027 -0.00032 -0.00039 -0.00023 -0.00028 -0.00035 -0.00019 -0.00023 -0.00030 0.00002 0.00005 -0.00006 0.00008 0.00012 0.00001 -0.00002 0.00002 -0.00009 -0.00079 -0.00083 -0.00075 -0.00077 -0.00080 -0.00072 -0.00101 -0.00104 -0.00096 0.00003 0.00001 -0.00006 0.00014 0.00012 0.00004 0.00023 0.00021 0.00014 0.00078 0.00055 0.00075 0.00052 0.00087 0.00064 -0.00022 -0.00019 -0.00021 -0.00018 -0.00014 -0.00017 -0.00020 -0.00017 -0.00019 0.00044 0.00039 0.00049 0.00046 0.00041 0.00051 0.00052 0.00047 0.00057 -0.00064 -0.00084 -0.00040 -0.00060 -0.00009 -0.00018 -0.00033 -0.00043 -0.00015 0.00003 -0.00039 -0.00020 -0.00057 -0.00069 -0.00069 -0.00061 -0.00074 -0.00073 -0.00055 -0.00067 -0.00067 -0.00074 -0.00076 -0.00064 -0.00067 0.00054 0.00057 0.00048 0.00044 0.00048 0.00039 0.00104 0.00107 0.00122 0.00125 0.00119 0.00122 0.00007 0.00038 0.00004 0.00035 0.00023 0.00023 0.00023 0.00020 0.00020 0.00020 0.00021 0.00021 0.00021 -0.00101 -0.00079 -0.00098 -0.00076 -0.00106 -0.00084 -0.00046 -0.00043 -0.00044 -0.00062 -0.00060 -0.00061 -0.00047 -0.00044 -0.00045 -0.00061 -0.00069 -0.00074 -0.00043 -0.00052 -0.00057 -0.00057 -0.00066 -0.00071 0.00094 0.00072 0.00065 0.00043 2.82009 1.87305 2.40774 2.95286 2.95873 2.85940 2.94473 2.92976 2.92643 2.09356 2.96834 2.90306 2.92340 2.92827 2.10464 2.96313 2.08736 2.08855 2.08905 2.09006 2.77642 2.63368 2.59179 2.07159 2.91437 2.08998 2.09007 2.08736 2.08322 2.08964 2.08805 2.08546 2.09330 2.07117 2.77068 2.88112 2.88499 2.09035 2.10000 2.61783 2.94115 2.10006 2.08675 2.92822 2.91981 2.94608 2.77293 2.07455 2.09031 2.08397 2.08972 2.08721 2.09108 2.08795 1.89096 1.75459 1.86949 1.97862 2.03233 1.92693 1.90000 2.00881 1.81275 1.80257 2.10408 1.85165 1.85702 1.81668 1.91885 1.89210 1.80490 2.03713 1.98507 1.94610 2.06154 1.84536 1.91117 1.85103 1.83211 1.80889 1.95570 1.94290 1.96011 1.92591 1.87154 1.86884 1.93096 1.91239 1.93808 1.94818 1.86611 2.06419 2.08269 2.13620 2.07858 2.09316 2.11097 1.89002 1.93484 1.92648 1.92615 1.90916 1.87733 1.93241 1.92326 1.95961 1.86967 1.88542 1.89055 1.93179 1.95628 1.92567 1.89485 1.88108 1.87156 2.13862 2.06772 2.07582 2.10935 2.15727 2.01186 1.97642 1.94415 1.89086 1.90657 1.88835 1.85246 2.09022 2.10909 2.08373 1.99301 1.89245 1.94637 1.88590 1.88627 1.85393 1.91136 1.92074 1.92636 1.92284 1.86946 1.91249 2.16302 2.10015 2.01879 2.12078 2.11865 2.04208 1.92828 1.92334 1.94121 1.90197 1.89161 1.87611 1.92425 1.91702 1.95062 1.89140 1.89166 1.88749 -3.06753 -1.14399 1.03581 -3.13367 0.81199 -1.12389 -1.00289 2.94277 1.00688 1.09325 -1.24427 3.10303 1.30934 -0.69639 -2.89000 -0.70234 -2.70807 1.38151 -2.87996 1.39750 -0.79611 0.72546 -2.44924 2.67173 -0.50297 -1.42020 1.68828 -3.13202 -1.06677 1.04227 1.19798 -3.01995 -0.91091 -1.05332 1.01194 3.12098 0.58354 -1.65262 2.58758 2.77765 0.54148 -1.50150 -1.39779 2.64923 0.60625 -0.59816 -2.71548 1.47192 -2.88049 1.28538 -0.81040 1.29758 -0.81973 -2.91552 -1.58854 2.58041 0.52716 0.34274 -1.77150 2.45844 2.56934 0.45511 -1.59814 0.99688 3.11512 -1.08365 -1.04600 1.07224 -3.12653 3.13697 -1.02798 1.05643 0.13224 -2.99392 2.44658 -0.67958 -1.86829 1.28874 -2.97402 1.19378 -0.88455 1.05663 -1.05875 -3.13708 -0.92399 -3.03937 1.16549 0.15416 2.26389 -1.93877 2.26852 -1.90494 0.17559 -1.92762 0.18211 2.26264 -0.43967 2.75093 2.68598 -0.40660 0.08403 3.11652 -3.04147 -0.00898 -0.03578 3.05659 3.13927 -0.05155 -0.88809 -3.04526 1.20670 1.23266 -0.92452 -2.95574 -2.98840 1.13761 -0.89361 0.11165 -3.04873 -2.92948 0.19332 2.52135 -1.65839 0.37684 -0.72380 1.37965 -2.86830 0.31473 -2.80835 2.49240 -0.63068 -1.78149 1.37862 0.14787 -3.04951 -3.01244 0.07336 0.88363 2.99984 -1.17034 -1.22346 0.89275 3.00576 3.06046 -1.10651 1.00649 2.64526 -0.55762 0.53032 -2.67255 -1.54868 1.53163 1.13792 -3.04246 -0.96361 -3.03594 -0.93313 1.14571 -0.98338 1.11943 -3.08491 3.11491 -1.08517 1.00979 1.03531 3.11841 -1.06981 -1.05036 1.03274 3.12771 3.13976 0.05937 0.05159 -3.02880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.008231 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.412679e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 22 22 22 23 23 23 5 42 21 4 5 10 12 6 7 24 8 13 9 11 25 8 26 27 28 29 14 15 14 30 16 31 32 33 34 35 36 37 38 39 17 18 17 40 41 20 19 43 44 21 22 23 21 45 46 47 48 49 50 51 1.4924 0.9911 1.2741 1.5626 1.5656 1.5131 1.5583 1.5503 1.5486 1.1079 1.5707 1.5362 1.547 1.5496 1.1137 1.568 1.1046 1.1052 1.1055 1.106 1.4691 1.3936 1.3715 1.0962 1.5422 1.106 1.106 1.1046 1.1024 1.1058 1.105 1.1036 1.1077 1.096 1.4662 1.5246 1.5267 1.1062 1.1113 1.3853 1.5564 1.1113 1.1043 1.5495 1.5451 1.559 1.4674 1.0978 1.1061 1.1028 1.1058 1.1045 1.1065 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 4 5 5 10 3 3 3 6 6 7 1 1 1 3 3 8 4 4 4 9 9 11 4 4 4 8 8 26 5 5 5 7 7 28 6 6 14 3 3 14 6 6 6 16 16 31 3 3 3 33 33 34 5 5 5 36 36 37 9 9 10 9 9 17 11 11 11 17 17 40 15 15 16 15 15 15 19 19 43 18 18 18 21 21 22 17 17 21 2 2 19 19 19 19 46 46 47 19 19 19 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 22 22 22 23 23 23 23 23 23 42 5 10 12 10 12 12 6 7 24 7 24 24 3 8 13 8 13 13 9 11 25 11 25 25 8 26 27 26 27 27 7 28 29 28 29 29 14 15 15 14 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 10 39 39 17 18 18 17 40 41 40 41 41 16 20 20 19 43 44 43 44 44 21 22 23 22 23 23 21 45 45 19 20 20 46 47 48 47 48 48 49 50 51 50 51 51 108.3398 100.5177 107.1194 113.3589 116.4474 110.417 108.8597 115.1031 103.8562 103.2834 120.5554 106.0863 106.4006 104.0906 109.9358 108.4021 103.4085 116.7318 113.7379 111.5076 118.12 105.732 109.4958 106.0598 104.9676 103.6396 112.0524 111.3233 112.309 110.3501 107.225 107.0712 110.642 109.5783 111.0422 111.6198 106.9176 118.269 119.3249 122.3997 119.1041 119.9248 120.943 108.292 110.859 110.3797 110.3601 109.3849 107.5611 110.7227 110.1975 112.2799 107.1194 108.0263 108.3165 110.6787 112.0962 110.336 108.5655 107.7743 107.2293 122.5426 118.4737 118.9249 120.858 123.6082 115.2646 113.246 111.3824 108.3426 109.2353 108.1947 106.1403 119.7617 120.85 119.3797 114.1869 108.4303 111.5237 108.0545 108.0724 106.224 109.524 110.0482 110.3724 110.1664 107.1061 109.5789 123.9234 120.3318 115.6731 121.5086 121.3864 117.0085 110.4899 110.1941 111.2259 108.9724 108.3763 107.4952 110.2523 109.8403 111.7613 108.3708 108.3784 108.1463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 42 42 42 5 5 5 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 5 5 12 12 4 4 4 5 5 5 10 10 10 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 8 8 8 4 4 11 11 25 25 4 4 4 9 9 9 25 25 25 4 4 4 26 26 26 27 27 27 6 6 15 15 6 6 14 14 3 3 30 30 6 6 6 31 31 31 32 32 32 9 9 18 18 9 9 9 17 17 17 11 11 40 40 41 41 15 15 16 16 15 15 15 43 43 43 44 44 44 18 18 22 22 23 23 18 18 18 21 21 21 23 23 23 18 18 18 21 21 21 22 22 22 17 17 45 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 3 8 13 6 7 24 6 7 24 6 7 24 1 8 13 1 8 13 1 8 13 14 30 14 30 14 30 33 34 35 33 34 35 33 34 35 9 11 25 9 11 25 9 11 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 36 37 38 36 37 38 36 37 38 14 15 14 15 14 15 16 31 32 16 31 32 16 31 32 5 28 29 5 28 29 5 28 29 10 39 10 39 17 18 17 18 9 39 9 39 17 40 41 17 40 41 17 40 41 16 20 16 20 19 43 44 19 43 44 15 20 15 20 15 20 21 45 21 45 21 22 23 21 22 23 21 22 23 2 20 2 20 2 20 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 2 19 2 -175.686 -65.4817 59.4054 -179.5189 46.5506 -64.368 -57.4342 168.6353 57.7167 62.6626 -71.2679 177.8135 74.9686 -39.9439 -165.6354 -40.2925 -155.205 79.1035 -165.0707 80.0168 -45.6747 41.528 -140.3824 153.0305 -28.8798 -81.4026 96.6871 -179.406 -61.0777 59.7596 68.6976 -172.974 -52.1368 -60.3041 58.0242 178.8615 33.4501 -94.6701 148.2797 159.1605 31.0403 -86.0099 -80.0767 151.8031 34.7529 -34.273 -155.5884 84.3383 -165.0444 73.6401 -46.4331 74.347 -46.9684 -167.0416 -90.971 147.894 30.2471 19.6813 -101.4537 140.8994 147.2702 26.1352 -91.5117 57.1155 178.4828 -62.085 -59.9391 61.4283 -179.1396 179.7216 -58.9111 60.521 7.5321 -171.5703 140.1356 -38.9669 -107.0948 73.8028 -170.3865 68.4089 -50.6691 60.5506 -60.6539 -179.7319 -52.9289 -174.1335 66.7885 8.8072 129.6887 -111.1117 129.9501 -109.1684 10.0312 -110.4739 10.4077 129.6072 -25.1545 157.6647 153.9186 -23.2621 4.8197 178.5737 -174.244 -0.49 -2.0411 175.1274 179.8893 -2.9422 -50.851 -174.4412 69.1782 70.6615 -52.9287 -169.3094 -171.1908 65.219 -51.1617 6.4393 -174.6356 -167.8104 11.1147 144.4318 -95.0515 21.564 -41.4959 79.0208 -164.3637 17.9735 -160.9675 142.7341 -36.2069 -102.14 78.919 8.4682 -174.7455 -172.6026 4.1836 50.6152 171.8651 -67.0683 -70.1107 51.1391 172.2058 175.3396 -63.4106 57.6561 151.62 -31.9039 30.4416 -153.0823 -88.6719 87.8042 65.2241 -174.2952 -55.1855 -173.911 -53.4303 65.6793 -56.3169 64.1638 -176.7265 178.5059 -62.1363 57.8993 59.3435 178.7013 -61.2631 -60.1483 59.2095 179.245 179.8413 3.3606 2.9188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 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-0.00956 0.16257 0.03321 -0.05303 -0.03809 0.07747 -0.03789 0.00634 0.01076 -0.00951 0.01059 0.01113 0.00500 0.00992 0.00531 0.00248 -0.00028 -0.00074 -0.00314 0.00665 0.00121 0.00070 -0.00088 0.00380 0.00036 0.00103 0.00171 -0.00205 0.00273 -0.00014 -0.00032 -0.00001 0.00024 -0.00037 -0.00004 -0.00043 0.00008 0.00008 -0.00050 -0.00026 0.00023 0.00001 0.00031 0.00029 -0.00033 -0.00002 0.00030 0.00013 0.00013 0.00013 -0.00001 -0.00011 0.00367 0.00088 0.00029 0.00223 -0.00099 0.00205 -0.00094 -0.00208 -0.00234 0.00126 -0.00089 -0.00083 0.00255 0.01251 -0.00955 -0.00477 0.00285 0.00660 0.00442 -0.02145 -0.00269 0.00346 -0.01329 -0.00097 -0.02871 0.01037 -0.00963 0.00527 -0.00365 0.00472 -0.00662 0.04753 0.02165 0.03598 -0.06265 -0.02902 0.02147 -0.00445 -0.00449 -0.02080 0.02827 -0.00244 -0.00717 0.00473 0.00503 0.02714 0.03388 -0.06024 0.02975 -0.02583 -0.06771 -0.04641 -0.04318 -0.06665 0.08212 -0.02169 0.02658 -0.05455 0.00814 0.00636 -0.01355 -0.00015 0.00168 0.01185 -0.02085 -0.00234 0.01680 -0.00412 -0.09094 0.08286 0.00278 0.07824 0.00596 -0.30661 -0.06165 -0.42238 -0.11675 0.31211 -0.06055 -0.18050 0.12959 -0.32704 0.44001 -0.26057 -0.11669 -0.03450 0.07323 0.10156 -0.36388 0.58950 -0.45019 0.04730 0.50844 1.02036 0.03812 0.17867 -0.19872 0.23559 0.21191 0.27774 0.05122 0.21882 -0.25123 -0.32023 -0.04889 0.67830 -0.20409 -0.48408 0.03926 -0.28472 0.09598 -0.19902 0.56615 0.44887 -0.44311 0.20099 0.20643 -0.16876 -0.33222 -0.04670 0.27542 -0.00764 0.44084 0.20840 -0.23311 -0.89530 -0.48231 0.23976 -0.21137 -0.10628 -0.50483 -0.47638 0.67708 -0.23843 -0.57103 -0.18085 0.21241 0.33543 -0.36645 -0.29030 -0.48599 0.14422 -0.26232 0.01512 -0.34995 -0.18919 -0.00739 0.25513 0.24867 -0.12136 -0.04777 0.24018 0.15722 0.24991 0.05833 -0.17949 -0.13845 -0.04880 0.03296 0.15117 0.18259 -0.21276 -0.39995 -0.38907 -0.17871 -0.07443 -0.46413 0.24331 -0.46218 0.13865 0.09644 -0.15631 0.09952 -0.00115 0.24525 0.22375 0.07446 0.10731 0.49557 0.12630 -0.14072 -0.10916 0.16673 0.20657 -0.06149 0.49476 0.30718 -0.51978 0.22869 -0.37980 -0.09597 -0.48591 -0.18186 -0.07701 0.20593 0.24516 -0.25494 -0.09265 0.19106 0.59804 0.95654 -0.06103 -0.29457 0.02810 0.54467 -0.07064 0.32435 -0.08083 -0.54512 -0.24159 -0.16136 -0.86497 -0.63086 0.90303 -0.36194 1.42030 0.91855 0.77616 0.58425 0.64332 0.82204 0.45295 0.48650 0.24408 -0.20454 0.16529 -0.02753 -0.12994 0.78472 -0.57693 -0.45978 0.05354 0.13370 0.07687 0.00409 -0.34191 0.05993 0.08619 0.03142 -0.11615 -0.30130 -0.02109 -0.01087 0.00557 -0.02402 -0.03769 -0.03561 -0.07932 -0.05101 -0.02737 0.00798 0.00692 0.03501 -0.09754 0.07014 0.00572 -0.00778 0.01889 -0.00656 0.01223 0.01168 0.02425 0.01294 0.00022 -0.02423 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 6.9987 -0.2612 0.3166 7.0107 -155.2185 -132.8614 -138.1015 -7.4852 3.5167 2.3257 -13.1580 9.1991 3.9589 -7.4852 3.5167 2.3257 317.1359 -11.0380 -6.8359 -16.6259 39.7555 -33.2154 -4.7588 -8.1582 -0.1779 4.0496 -10017.8087 -1705.8121 -706.6263 -71.4477 -83.8149 94.9886 -8.5215 -65.0952 1.8576 -1839.8521 -1609.9270 -417.3405 -3.4877 -3.3499 9.5731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,12,13,16,11,14,7,10,8,20,18,17,9,6,15,4,21,19,3,5,2,1/E:(1,2)/CRV:7.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:51OO1CCCCCCC3C3CCCC3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s6;s3;s6;s3;s5;s9s10;s9;s11;s15s16;s15;s18;s17;s2s19s20;s19;s19;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s1;s18;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6529616 0.1351276 0.1224352 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 278 278 278 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 18915 NPrTT= 94962 LenC2= 16563 LenP2D= 52328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.18D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 278 278 278 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.613534853642 -965.805710649099 -0.192175795457 -966.022121127546 -0.216410478447 -962.885976459241 3.136144668305 -965.819924313877 -2.933947854636 -966.112468497833 -0.292544183956 -966.134647893005 -0.022179395173 -966.140085197545 -0.005437304540 -966.140534277739 -0.000449080193 -966.140536497198 -0.000002219459 -966.140616731256 -0.000080234058 -966.140615618177 0.000001113080 -966.140617594553 -0.000001976377 -966.140617723873 -0.000000129320 -966.140617750215 -0.000000026342 -966.140617753909 -0.000000003694 -966.140617754143 -0.000000000234 -966.140617754203 -0.000000000060 -966.140617754242 -0.000000000039 -966.140617754 19 9.623705450283e+02 -6.312744610156e+03 2.351927803892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75350454e+00 -1.02781235e-01 1.24554172e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023714538 0.017646630 -0.020871412 -0.059275123 -0.005508352 0.005402880 -0.006566536 0.005360290 -0.009403725 -0.007014244 0.000413503 -0.007967022 0.013688205 -0.007621512 0.020627042 0.001461477 -0.003646484 0.001918377 -0.000655437 -0.010477955 -0.000540265 -0.001249287 -0.007962917 0.005656689 0.029111588 0.002323726 -0.002317457 0.023302509 0.003622992 0.002264619 -0.004254654 -0.001959640 0.000766651 0.002743570 -0.000655524 0.002379012 -0.001677539 0.001750095 0.006418561 -0.018557743 -0.002653351 -0.002504887 -0.029456893 -0.003348826 0.005384673 0.005919215 -0.002468508 -0.000255633 0.034135341 0.000115082 -0.001656767 0.006774687 -0.001786739 -0.004210070 -0.001953992 0.007993069 0.007812598 -0.027701719 0.016885790 0.000756639 0.044622437 -0.012577772 -0.006473499 -0.003633949 0.000487556 0.000740150 0.000427179 -0.003871223 -0.006222777 0.004598202 0.008949546 0.002205888 -0.003488145 -0.003298227 -0.005736181 -0.001136669 -0.004972864 -0.004518936 -0.003432674 -0.005153548 0.003918799 0.005372107 -0.000376965 0.004018400 0.006226830 0.002875649 -0.003066550 0.004341941 0.007251987 -0.000626788 0.002192397 0.002942669 0.006365841 0.005014702 -0.004455386 -0.001727258 0.002634514 0.004548121 0.002382168 -0.006185180 -0.000237192 -0.002632450 0.004700439 -0.006595409 0.001302742 -0.002857818 0.006202950 0.001400570 0.000757311 -0.002089860 0.005739720 0.007089109 -0.001676446 -0.002518906 -0.006860466 0.005992088 -0.000348141 -0.005750378 -0.003892964 0.002412140 -0.001286248 -0.004178493 -0.006177365 0.013722357 0.000820210 -0.006209668 -0.003178761 0.000070073 0.006588994 0.003737602 0.005773972 -0.002193778 -0.004315813 -0.005939838 0.002044331 0.004063645 0.005840542 -0.001640788 -0.004070851 -0.001956263 -0.001893602 -0.000560694 -0.000955842 0.006130815 -0.005994677 0.000185686 -0.000526422 0.002751928 0.006405702 0.000055951 0.005440735 -0.004139827 -0.002453903 0.059275123 0.009969625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.158408627063 -966.158428220464 -0.000019593401 -966.158428000850 0.000000219614 -966.158428295476 -0.000000294626 -966.158428342607 -0.000000047130 -966.158428352891 -0.000000010284 -966.158428353626 -0.000000000735 -966.158428353705 -0.000000000079 -966.158428353714 -0.000000000010 -966.158428354 9 9.611162230872e+02 -6.273652072903e+03 2.333156369928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760446 -18.727434 -9.964121 -9.960211 -9.925567 -9.920977 -9.917465 -9.913545 -9.912388 -9.909841 -9.906931 -9.905799 -9.902992 -9.902483 -9.900296 -9.898507 -9.898065 -9.896885 -9.895582 -9.892875 -9.891611 -9.878870 -9.870163 -0.929301 -0.918457 -0.797861 -0.775856 -0.739968 -0.727490 -0.704367 -0.688850 -0.678362 -0.653527 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0.273758 0.280852 0.287641 0.296451 0.301624 0.308138 0.314759 0.316569 0.327196 0.330521 0.336393 0.344517 0.349974 0.351511 0.353813 0.359038 0.363335 0.366416 0.373643 0.377706 0.378443 0.384934 0.391965 0.399458 0.406264 0.411994 0.416312 0.420474 0.425775 0.436413 0.439671 0.442871 0.450914 0.457936 0.464070 0.474903 0.478837 0.485203 0.488538 0.498875 0.509228 0.517522 0.523876 0.535159 0.538108 0.544069 0.551709 0.552315 0.566964 0.580715 0.588055 0.600732 0.602838 0.607665 0.632917 0.637643 0.653630 0.662009 0.666214 0.686216 0.704640 0.705729 0.718473 0.740534 0.756222 0.792710 0.800169 0.809975 0.826830 0.841807 0.852541 0.855068 0.875844 0.899436 0.918805 0.920966 0.932784 0.940031 0.953319 0.959569 0.961862 0.973760 0.988882 0.995528 1.004321 1.009476 1.022755 1.040557 1.054461 1.065222 1.069985 1.085461 1.092538 1.097485 1.108488 1.111932 1.123925 1.141816 1.150795 1.157080 1.159628 1.168073 1.178790 1.195078 1.199897 1.225168 1.234695 1.243890 1.265944 1.278264 1.282360 1.294877 1.309482 1.316927 1.333037 1.354847 1.381105 1.394190 1.452985 1.483535 1.502530 1.515740 1.642293 1.729384 1.770151 22.361824 22.485719 22.534363 22.542149 22.591006 22.602280 22.602992 22.627957 22.640460 22.644602 22.654260 22.662168 22.672266 22.691380 22.699841 22.716454 22.725072 22.751745 22.761901 22.766204 22.829279 41.550965 41.582981 29.117791 29.117277 15.960659 15.955515 15.954228 15.954208 15.957081 15.953232 15.956946 15.958488 15.954441 15.956110 15.954132 15.956987 15.956687 15.956462 15.957391 15.955758 15.955111 15.952384 15.955694 15.956392 15.956236 2.466508 2.602982 1.388770 1.444698 1.416917 1.463007 1.470533 1.500019 1.456170 1.522028 1.505834 1.419849 1.373927 1.428037 1.498289 1.403712 1.484319 1.439607 1.369337 1.499655 1.392314 1.251447 1.152650 1.212678 1.224996 1.128851 1.201059 1.132968 1.195234 1.093248 1.175007 1.152502 1.108025 1.085034 1.166773 1.120866 1.520863 1.245057 1.188610 1.383055 1.117523 1.282207 1.489626 1.381878 1.118259 1.266460 1.347867 1.352964 1.309270 1.353673 1.407835 1.562936 1.293091 1.453290 1.625208 1.512028 1.445476 1.400117 1.341291 2.216495 1.377832 2.308138 1.599280 1.703724 1.552668 1.359305 1.462188 1.549766 1.217688 1.129224 1.245616 1.279379 1.115412 1.264207 1.113341 1.171251 1.187832 1.157901 1.195140 1.154842 1.103133 1.144853 1.190191 1.202579 1.236289 1.167724 1.203564 1.181788 1.434139 1.330638 1.232208 1.046658 1.146265 1.299610 1.409255 1.353681 1.406723 1.296425 1.329798 1.303061 1.205846 1.333859 1.445051 1.256604 1.363058 1.288077 1.395643 1.493704 1.540012 1.371425 1.505017 1.454126 1.586831 1.370768 1.723979 1.620124 1.548484 1.408317 1.516863 1.496938 1.627424 1.757281 1.857078 1.417476 2.079471 1.688627 1.993864 1.722461 1.630375 1.575754 1.965896 2.148910 1.772726 1.832674 1.873561 1.816145 2.214828 1.870169 1.808526 2.150030 1.876516 1.968049 2.250093 2.468306 1.943623 2.464817 1.939484 2.171272 2.312803 2.064281 2.162287 2.373627 2.029029 2.374381 1.907801 2.247700 1.697572 2.049694 2.328339 2.113669 1.881331 2.226877 2.169821 2.251080 2.208353 2.175659 2.383117 2.158843 2.272850 2.055416 2.170932 2.109887 2.166691 2.293079 2.402982 2.036077 2.376731 2.191628 2.159143 2.016615 2.482223 2.253817 2.580315 2.417373 2.495541 2.774274 2.553290 2.894277 2.686519 2.727725 2.945286 2.986402 2.918583 2.768085 2.922011 3.028147 3.016262 2.907162 3.003646 2.844695 2.992667 3.005898 2.925688 2.897061 2.765861 2.786087 2.706417 2.662883 2.812609 2.810727 2.725417 2.748094 2.633799 2.837972 2.618293 2.653091 2.707083 2.741275 2.896288 2.766933 2.829928 2.842022 2.772374 2.736294 3.050454 2.885133 2.680625 3.115215 2.980556 3.060741 2.918123 2.901042 2.910995 3.002931 3.005043 3.043343 3.148058 3.254296 5.175604 5.054816 57.414515 57.410924 57.412873 57.405677 57.415687 57.406013 57.406202 57.401935 57.406023 57.394334 57.397140 57.398302 57.401585 57.394563 57.384829 57.386493 57.392143 57.397387 57.394635 57.392724 57.404087 105.846803 105.842733 9.611162230872D+02 PT6114S Wed Sep 6 05:48:44 2017 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13226 0.85949 0.93737 0.92307 1.08647 1.29080 1.09356 0.29377 0.48589 0.34138 1.13246 0.85921 0.97291 0.84649 1.09713 1.33662 0.96265 0.21651 0.42546 0.35059 1.17430 0.81384 0.72170 0.56352 0.86134 0.88230 0.86434 -0.03866 -0.01198 -0.10224 1.17427 0.81392 0.71536 0.62284 0.86590 0.86611 0.90891 0.01189 0.07373 0.13701 1.17445 0.81383 0.74219 0.48664 0.90264 0.85728 0.75521 0.10295 0.01073 -0.08483 1.17425 0.81390 0.71711 0.62739 0.87698 0.86805 0.90461 0.06428 0.04512 0.13243 1.17423 0.81415 0.72135 0.62405 0.85516 0.90115 0.92779 0.08626 0.16769 0.27297 1.17428 0.81409 0.72342 0.61455 0.88812 0.86214 0.92324 0.15673 0.08239 0.29243 1.17437 0.81368 0.74968 0.48780 0.92822 0.89892 0.76277 -0.09033 -0.14293 0.16762 1.17442 0.81390 0.75824 0.50670 0.92448 0.92699 0.74308 0.01991 0.10826 0.23083 1.17423 0.81408 0.72003 0.65060 0.87610 0.89767 0.91080 0.09807 0.16864 0.20683 1.17420 0.81420 0.72086 0.74118 0.93679 0.92371 0.86682 0.26632 0.24138 0.15661 1.17419 0.81419 0.72549 0.70046 0.90278 0.92272 0.91384 0.20893 0.24595 0.20498 1.17433 0.81395 0.74914 0.54442 0.93912 0.91909 0.78459 0.11987 0.14200 0.25197 1.17431 0.81366 0.74442 0.45424 0.92523 0.88913 0.79726 -0.04959 -0.03769 0.17026 1.17421 0.81409 0.72175 0.66042 0.87907 0.89205 0.92853 0.11566 0.16963 0.23106 1.17442 0.81369 0.76239 0.38114 0.95351 0.90713 0.72161 -0.12760 -0.18055 0.20276 1.17422 0.81404 0.71922 0.68993 0.87262 0.90718 0.91282 0.10785 0.19072 0.23024 1.17431 0.81390 0.72500 0.50192 0.86910 0.86894 0.86455 -0.01949 0.04229 -0.05976 1.17431 0.81386 0.74324 0.61959 0.93602 0.92409 0.78684 0.07927 0.22684 0.25695 1.17458 0.81372 0.79044 0.35814 0.87309 0.93504 0.68009 0.06276 0.01611 0.17335 1.17422 0.81424 0.72534 0.70153 0.91487 0.89012 0.91686 0.19906 0.19876 0.22416 1.17422 0.81423 0.72474 0.70695 0.93595 0.92600 0.86088 0.23848 0.23789 0.13125 0.51645 0.20027 0.51842 0.25196 0.52099 0.25762 0.52284 0.23565 0.51908 0.26194 0.51832 0.25896 0.52069 0.23920 0.52083 0.24483 0.52036 0.25842 0.51535 0.24832 0.51569 0.23628 0.51765 0.25081 0.51354 0.24674 0.51613 0.25206 0.51529 0.27704 0.52209 0.25390 0.51596 0.23964 0.51470 0.26241 0.49852 0.16989 0.51345 0.25255 0.52020 0.25740 0.51661 0.22325 0.51544 0.27444 0.51168 0.24050 0.51442 0.26601 0.51317 0.25049 0.51420 0.26574 0.51479 0.25132 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444051 -0.200044 0.271544 -0.189933 0.238905 -0.224114 -0.544789 -0.531380 0.250202 -0.206796 -0.517049 -0.842086 -0.813535 -0.438487 0.118758 -0.586467 0.391499 -0.618839 0.219251 -0.561008 0.122662 -0.759168 -0.750597 0.283286 0.229623 0.221392 0.241513 0.218972 0.222721 0.240113 0.234344 0.221223 0.236335 0.248029 0.231545 0.239718 0.231817 0.207673 0.224006 0.244397 0.222890 0.331586 0.233999 0.222405 0.260140 0.210115 0.247818 0.219561 0.236346 0.220061 0.233895 0.00000 -9.92098 -9.91747 -9.91354 -9.91239 -9.90984 -9.90693 -9.90580 -9.90299 -9.90248 -9.90030 -9.89851 -9.89807 -9.89689 -9.89558 -9.89288 -9.89161 -9.87887 -9.87016 -0.92930 -0.91846 -0.79786 -0.77586 -0.73997 -0.72749 -0.70437 -0.68885 -0.67836 -0.65353 -0.64224 -0.61540 -0.60648 -0.60515 -0.59026 -0.55807 -0.54934 -0.53292 -0.50836 -0.50628 -0.47987 -0.46122 -0.44522 -0.43883 -0.42978 -0.41808 -0.41399 -0.41111 -0.40432 -0.38965 -0.38498 -0.37995 -0.37262 -0.37188 -0.37082 -0.35975 -0.35720 -0.35184 -0.34859 -0.34388 -0.34058 -0.33380 -0.33012 -0.32445 -0.31930 -0.31566 -0.30863 -0.30749 -0.30264 -0.30099 -0.29256 -0.28858 -0.28444 -0.27718 -0.27277 -0.26748 -0.25444 -0.24961 -0.23596 -0.22019 -0.18314 -0.17597 -0.09734 -0.03447 0.01396 0.03777 0.04450 0.07163 0.07342 0.08260 0.08451 0.09388 0.09652 0.10236 0.10518 0.10945 0.11502 0.12018 0.12472 0.12673 0.13121 0.13379 0.13749 0.13868 0.14620 0.14925 0.15168 0.15854 0.16163 0.16359 0.16511 0.16814 0.17149 0.17360 0.17485 0.18058 0.18233 0.18931 0.19097 0.19810 0.20038 0.20580 0.20940 0.22021 0.22109 0.22408 0.22643 0.23184 0.23666 0.24359 0.24959 0.25587 0.26016 0.26476 0.26992 0.27376 0.28085 0.28764 0.29645 0.30162 0.30814 0.31476 0.31657 0.32720 0.33052 0.33639 0.34452 0.34997 0.35151 0.35381 0.35904 0.36333 0.36642 0.37364 0.37771 0.37844 0.38493 0.39196 0.39946 0.40626 0.41199 0.41631 0.42047 0.42578 0.43641 0.43967 0.44287 0.45091 0.45794 0.46407 0.47490 0.47884 0.48520 0.48854 0.49888 0.50923 0.51752 0.52388 0.53516 0.53811 0.54407 0.55171 0.55232 0.56696 0.58071 0.58805 0.60073 0.60284 0.60767 0.63292 0.63764 0.65363 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13237 0.85941 0.94287 0.93691 1.08137 1.26512 1.08523 0.31384 0.48835 0.35798 1.13254 0.85915 0.97524 0.86668 1.06220 1.33264 0.96772 0.23478 0.44171 0.36241 1.17434 0.81384 0.72128 0.56818 0.85617 0.87521 0.85874 -0.03040 -0.00548 -0.07814 1.17432 0.81393 0.71496 0.63681 0.85672 0.85808 0.90439 0.01751 0.06478 0.13989 1.17455 0.81381 0.74175 0.51121 0.89851 0.83960 0.73766 0.09391 0.01149 -0.05473 1.17429 0.81392 0.71585 0.64756 0.87182 0.85965 0.89718 0.07004 0.04390 0.11969 1.17429 0.81418 0.72032 0.64791 0.84377 0.89212 0.92181 0.09643 0.16680 0.24429 1.17432 0.81413 0.72222 0.63427 0.88243 0.84874 0.91815 0.15916 0.08179 0.25960 1.17443 0.81371 0.75006 0.50469 0.91814 0.89435 0.74813 -0.08817 -0.13829 0.18151 1.17446 0.81391 0.75877 0.52583 0.91766 0.92304 0.72839 0.01326 0.10906 0.23265 1.17427 0.81412 0.71979 0.66008 0.86852 0.88922 0.90480 0.09272 0.16768 0.19581 1.17424 0.81421 0.71972 0.74919 0.93097 0.91608 0.86211 0.26176 0.23853 0.15619 1.17422 0.81423 0.72325 0.71559 0.89990 0.91801 0.90451 0.21023 0.24544 0.19906 1.17436 0.81398 0.74787 0.56319 0.93095 0.91209 0.77987 0.10470 0.13004 0.25848 1.17435 0.81369 0.74375 0.48462 0.91370 0.88865 0.78774 -0.04911 -0.05846 0.17898 1.17425 0.81411 0.72071 0.68021 0.87345 0.88504 0.92100 0.12111 0.17217 0.22497 1.17447 0.81372 0.76077 0.42364 0.93644 0.90305 0.71509 -0.12417 -0.18519 0.20530 1.17426 0.81406 0.71798 0.69845 0.86793 0.89716 0.91116 0.11017 0.16689 0.23870 1.17436 0.81391 0.72250 0.52909 0.85868 0.86190 0.85517 -0.02064 0.05690 -0.04992 1.17435 0.81390 0.74313 0.62322 0.92063 0.92191 0.78431 0.09098 0.21309 0.26118 1.17463 0.81377 0.78837 0.36475 0.86013 0.92564 0.67711 0.05398 0.01047 0.18220 1.17425 0.81426 0.72393 0.71143 0.91586 0.88196 0.90991 0.20655 0.19066 0.21961 1.17426 0.81425 0.72368 0.71496 0.93105 0.91971 0.84957 0.23838 0.23535 0.13084 0.51363 0.20429 0.51293 0.26594 0.51584 0.27172 0.51755 0.25238 0.51446 0.26891 0.51340 0.27109 0.51449 0.24495 0.51543 0.25657 0.51556 0.27208 0.51213 0.25587 0.51299 0.24356 0.51301 0.26196 0.50919 0.25223 0.51147 0.25565 0.51009 0.28054 0.51655 0.26902 0.51236 0.24321 0.50902 0.27147 0.49045 0.18123 0.50875 0.26080 0.51588 0.27388 0.51147 0.24034 0.51127 0.28506 0.50740 0.24049 0.51081 0.27618 0.50983 0.25493 0.51048 0.27652 0.51116 0.25894 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.463456 -0.235074 0.246259 -0.181378 0.232251 -0.213888 -0.521915 -0.494814 0.241457 -0.197037 -0.487020 -0.823007 -0.804440 -0.415532 0.122085 -0.587018 0.376872 -0.596751 0.198038 -0.546695 0.148945 -0.748423 -0.732053 0.282081 0.221138 0.212441 0.230073 0.216635 0.215512 0.240553 0.228001 0.212353 0.232002 0.243452 0.225021 0.238582 0.232876 0.209372 0.214430 0.244432 0.219511 0.328321 0.230455 0.210239 0.248194 0.203671 0.252111 0.213004 0.235234 0.212996 0.229902 0.00000 3.11300987e+00 -9.77429643e-02 8.28441804e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9125 -0.2484 0.0211 7.9164 -157.2609 -132.6127 -138.9115 -6.3870 4.4101 2.2121 -14.3325 10.3157 4.0168 -6.3870 4.4101 2.2121 350.2545 -11.8158 -10.9950 -13.7478 43.3705 -39.4115 -0.4272 -6.7528 -2.3941 1.4718 -10305.3559 -1741.5442 -719.1590 -39.5462 -31.0999 107.4293 -16.5676 -65.6698 -1.0613 -1869.2657 -1648.8398 -423.8559 -10.4764 -7.8108 15.8777 0 -966.1584284 6.314E-9 2.385E-5 -10.6558734,7.6694549,2.9864185,-4.7486103,3.2788319,1.6446577 C01 [X(C21H28O2)] 3.1130099 -0.097743 0.0082844 @ -0.000032599 -0.000037642 0.000053385 -0.000047032 -0.000000829 0.000020307 -0.000082946 -0.000009478 0.000014465 -0.000012921 -0.000010989 -0.000036135 0.000087865 0.000055368 -0.000038368 -0.000021397 -0.000007076 0.000024856 0.000012021 -0.000019593 -0.000003716 -0.000018356 -0.000055806 -0.000008675 0.000058627 -0.000040452 -0.000021312 0.000015069 0.000024187 0.000003802 -0.000007392 -0.000000931 -0.000006136 0.000026061 -0.000001102 0.000026455 -0.000018128 0.000020820 0.000026675 0.000011900 0.000055964 0.000010981 -0.000077552 0.000025269 0.000015810 0.000012085 0.000025781 -0.000007419 0.000038432 -0.000071166 -0.000004688 0.000023847 -0.000008991 -0.000000184 -0.000027119 0.000044077 0.000002196 -0.000002033 0.000082953 -0.000014731 0.000060792 -0.000060669 -0.000014690 -0.000006337 0.000002003 -0.000000625 0.000001998 -0.000024350 -0.000029407 0.000001085 -0.000003394 0.000019284 -0.000000305 0.000012528 -0.000003178 0.000003812 0.000010746 -0.000002965 -0.000001022 0.000012318 -0.000003324 -0.000003894 0.000008895 -0.000001647 0.000007064 0.000009115 0.000000072 0.000005331 -0.000011031 -0.000015599 -0.000004835 0.000000117 -0.000009960 0.000002534 0.000001486 -0.000003668 0.000010244 -0.000002412 -0.000004947 -0.000003557 0.000003660 -0.000008912 0.000000029 -0.000002468 -0.000008310 0.000002686 -0.000011622 0.000007640 -0.000017075 -0.000016584 0.000007355 -0.000002770 -0.000008413 -0.000000268 -0.000009948 -0.000018388 0.000004471 -0.000011803 -0.000007526 -0.000010267 -0.000002155 -0.000000195 -0.000001672 0.000021697 0.000018093 0.000004499 -0.000006629 0.000000182 0.000003882 0.000004489 -0.000007504 0.000006615 -0.000007202 -0.000015439 -0.000002568 0.000009421 -0.000001886 -0.000006180 0.000006183 0.000005830 0.000009900 -0.000006803 -0.000009829 -0.000008108 0.000004072 0.000011267 0.000005139 -0.000001416 0.000016745 0.000001320 0.000005881 0.000018360 0.000008553 284.22349999999983 AuxInfo=1/0/N:22,23,12,13,16,11,14,7,10,8,20,18,17,9,6,15,4,21,19,3,5,2,1/E:(1,2)/CRV:7.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:51OO1CCCCCCC3C3CCCC3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s6;s3;s6;s3;s5;s9s10;s9;s11;s15s16;s15;s18;s17;s2s19s20;s19;s19;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s1;s18;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000170652 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,12,13,16,11,14,7,10,8,20,18,17,9,6,15,4,21,19,3,5,2,1/E:(1,2)/CRV:7.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:51OO1CCCCCCC3C3CCCC3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s6;s3;s6;s3;s5;s9s10;s9;s11;s15s16;s15;s18;s17;s2s19s20;s19;s19;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s1;s18;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28076.inp" -scrdir="/scratch/" chk=000170652-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 000170652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000027 0.023465 0.007543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.536279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2013.2210373872 286 664 286 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H28O2 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,12,13,16,11,14,7,10,8,20,18,17,9,6,15,4,21,19,3,5,2,1/E:(1,2)/CRV:7.3,9.3,11.3,13.3,14.3,16.3,18.3,22.1/rA:51OO1CCCCCCC3C3CCCC3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5s7;s6;s3;s6;s3;s5;s9s10;s9;s11;s15s16;s15;s18;s17;s2s19s20;s19;s19;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s1;s18;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6529616 0.1351276 0.1224352 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= 18915 NPrTT= 94962 LenC2= 16563 LenP2D= 52328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.18D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 278 278 278 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.659050751507 -965.835893805973 -0.176843054466 -965.972310730370 -0.136416924397 -962.690781929428 3.281528800941 -965.860147081153 -3.169365151725 -966.095565611383 -0.235418530230 -966.147362133517 -0.051796522133 -966.157168505126 -0.009806371610 -966.158189991788 -0.001021486662 -966.158202746635 -0.000012754847 -966.158206638080 -0.000003891445 -966.158407058311 -0.000200420231 -966.158407692162 -0.000000633851 -966.158407359162 0.000000332999 -966.158407858239 -0.000000499077 -966.158407890034 -0.000000031795 -966.158407892510 -0.000000002476 -966.158407892911 -0.000000000401 -966.158407892989 -0.000000000078 -966.158407892996 -0.000000000007 -966.158407893 20 9.611163177833e+02 -6.273652158479e+03 2.333156395416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037003. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.60D+03 3.70D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 6.10D+02 4.03D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.55D+00 7.51D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 6.98D-04 1.65D-03. 78 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.29D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.88D-12 1.53D-07. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.68D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 697 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.328 20.091 210.727 5.250 -0.511 161.660 827.623 121.379 385.088 38.935 11.273 290.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7032.300S Wed Sep 6 06:18:18 2017 -18.76044 -18.72743 -9.96412 -9.96021 -9.92557 -9.92098 -9.91746 -9.91355 -9.91239 -9.90984 -9.90693 -9.90580 -9.90299 -9.90248 -9.90030 -9.89850 -9.89806 -9.89688 -9.89558 -9.89287 -9.89161 -9.87887 -9.87016 -0.92930 -0.91846 -0.79786 -0.77585 -0.73997 -0.72749 -0.70437 -0.68885 -0.67836 -0.65353 -0.64224 -0.61540 -0.60648 -0.60515 -0.59026 -0.55807 -0.54934 -0.53292 -0.50836 -0.50628 -0.47987 -0.46122 -0.44522 -0.43883 -0.42978 -0.41808 -0.41399 -0.41111 -0.40432 -0.38965 -0.38498 -0.37995 -0.37262 -0.37188 -0.37082 -0.35975 -0.35720 -0.35184 -0.34860 -0.34388 -0.34058 -0.33380 -0.33012 -0.32445 -0.31930 -0.31566 -0.30863 -0.30749 -0.30264 -0.30098 -0.29256 -0.28858 -0.28444 -0.27718 -0.27276 -0.26748 -0.25444 -0.24961 -0.23596 -0.22018 -0.18314 -0.17597 -0.09734 -0.03447 0.01396 0.03777 0.04450 0.07164 0.07342 0.08260 0.08451 0.09388 0.09652 0.10236 0.10518 0.10945 0.11502 0.12018 0.12472 0.12673 0.13121 0.13378 0.13749 0.13868 0.14620 0.14925 0.15168 0.15854 0.16163 0.16359 0.16511 0.16814 0.17149 0.17360 0.17485 0.18058 0.18233 0.18931 0.19097 0.19810 0.20038 0.20580 0.20940 0.22021 0.22109 0.22408 0.22643 0.23184 0.23666 0.24358 0.24959 0.25586 0.26016 0.26477 0.26992 0.27376 0.28085 0.28764 0.29645 0.30162 0.30814 0.31476 0.31657 0.32720 0.33052 0.33639 0.34452 0.34997 0.35151 0.35381 0.35904 0.36333 0.36641 0.37365 0.37771 0.37845 0.38494 0.39197 0.39946 0.40626 0.41200 0.41632 0.42048 0.42577 0.43641 0.43967 0.44287 0.45092 0.45794 0.46407 0.47490 0.47884 0.48520 0.48854 0.49887 0.50923 0.51752 0.52388 0.53516 0.53811 0.54407 0.55171 0.55231 0.56697 0.58071 0.58805 0.60074 0.60284 0.60767 0.63292 0.63764 0.65363 0.66201 0.66622 0.68622 0.70464 0.70573 0.71848 0.74053 0.75622 0.79271 0.80017 0.80997 0.82683 0.84181 0.85254 0.85507 0.87585 0.89944 0.91880 0.92097 0.93279 0.94003 0.95332 0.95957 0.96186 0.97376 0.98888 0.99553 1.00432 1.00948 1.02276 1.04056 1.05446 1.06522 1.06998 1.08546 1.09254 1.09748 1.10849 1.11193 1.12392 1.14182 1.15080 1.15708 1.15963 1.16807 1.17879 1.19508 1.19990 1.22517 1.23470 1.24389 1.26594 1.27827 1.28236 1.29488 1.30948 1.31693 1.33303 1.35485 1.38111 1.39419 1.45298 1.48353 1.50253 1.51574 1.64229 1.72939 1.77015 22.36182 22.48572 22.53436 22.54215 22.59101 22.60228 22.60299 22.62796 22.64046 22.64460 22.65426 22.66217 22.67227 22.69138 22.69984 22.71646 22.72507 22.75175 22.76190 22.76620 22.82928 41.55097 41.58298 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.463456 -0.235075 0.246321 -0.181370 0.232262 -0.213867 -0.521897 -0.494795 0.241440 -0.197020 -0.487064 -0.823014 -0.804465 -0.415544 0.122025 -0.587015 0.376900 -0.596706 0.198045 -0.546673 0.148920 -0.748443 -0.732054 0.282073 0.221130 0.212437 0.230061 0.216626 0.215499 0.240555 0.228009 0.212358 0.231998 0.243456 0.225017 0.238581 0.232874 0.209373 0.214439 0.244432 0.219506 0.328318 0.230435 0.210235 0.248191 0.203680 0.252116 0.213010 0.235240 0.212995 0.229902 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 C C C C C C C C C C C C C C C C C C C C C -0.135138 -0.235075 0.246321 0.100703 0.232262 0.007263 -0.079399 -0.062670 0.241440 0.043535 -0.046697 -0.122544 -0.123637 -0.201105 0.122025 -0.123076 0.376900 -0.156037 0.198045 -0.298482 0.148920 -0.079636 -0.053917 0.00000 -3.11400261e+00 5.62145850e-02 -5.37685146e-03 3.87328451e+02 2.00910594e+01 2.10727149e+02 5.24980921e+00 -5.10513213e-01 1.61659669e+02 -0.0009 -0.0007 -0.0003 2.9723 7.8209 14.2947 29.2505 45.9784 82.3488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6737 45.9399 82.3380 86.6354 103.5399 114.7359 145.7768 179.5601 186.5017 200.8353 207.7502 222.3911 225.9329 235.2047 238.2231 244.8216 258.2944 280.9517 293.6370 301.5386 316.8964 323.7944 330.7292 348.8130 362.6561 373.2742 391.7458 416.9728 429.2957 452.3723 471.2935 489.4346 516.4949 533.2054 578.9228 584.4899 593.4029 619.0489 630.5577 645.8528 690.4261 698.2239 708.6778 718.1204 747.2986 785.2688 789.6008 821.2292 839.8309 855.7924 858.3321 889.6119 895.5295 903.7403 929.2360 942.1623 946.0214 949.1923 961.7375 983.0898 985.9365 993.9535 1004.8963 1019.7398 1037.5731 1042.6669 1064.6627 1090.0249 1097.9677 1108.6536 1116.5851 1127.8870 1142.7463 1149.8407 1156.2041 1158.3482 1187.6087 1190.8746 1210.9298 1215.4821 1224.4458 1225.9671 1230.5212 1235.0364 1254.7591 1272.8097 1275.4541 1288.5394 1296.8381 1305.4608 1328.8212 1330.4854 1336.9651 1343.5508 1353.2125 1370.3333 1374.2931 1379.9866 1388.1271 1389.1228 1392.8859 1398.1656 1446.6737 1451.7986 1456.8951 1460.7849 1462.9158 1465.6950 1466.8352 1473.9229 1474.2814 1476.0778 1485.0927 1485.4414 1494.9932 1543.3237 1568.5720 1572.6740 1602.5003 2918.2835 2954.5741 2954.9292 2973.2319 2974.1834 2979.1434 2980.9611 2992.4150 2995.7816 2997.7077 3008.8703 3030.9234 3045.4864 3045.7209 3058.0504 3059.6790 3067.3982 3067.6960 3071.6214 3072.6602 3083.8996 3086.5524 3093.2346 3096.7545 3115.9707 3121.8819 3143.7810 3551.8069 4.6685 3.9012 3.4150 3.6134 3.2484 2.8217 3.6997 1.1029 3.8037 2.1844 1.9536 2.5578 1.1727 1.5514 1.7466 1.9473 2.3885 1.0682 2.4687 2.8666 1.6876 3.2481 3.0529 2.5806 3.0061 2.8075 3.3790 3.0447 3.6611 3.7834 3.4758 3.4874 3.3481 3.7710 3.2728 3.0185 3.8288 3.7645 3.9780 3.9310 3.5214 3.9957 3.0975 3.3654 1.7637 1.8789 2.9225 2.4356 2.1452 2.1407 2.2376 2.1503 1.6811 1.9181 1.9820 1.4756 1.6716 1.6193 1.6340 2.2013 2.0647 1.9158 1.4612 2.1661 1.7444 2.2979 1.6040 2.3580 2.5479 2.7984 1.7701 1.7211 2.0166 1.9417 1.9247 2.1140 1.9408 1.7408 1.7962 1.9636 2.6144 1.7013 1.5245 1.6171 1.5558 1.4790 1.9921 1.6632 1.6453 1.4334 1.5210 1.5263 1.7147 1.4612 1.4263 1.2034 1.3130 1.3406 1.3657 1.5936 2.2057 1.4455 1.0806 1.1088 1.0744 1.0586 1.0590 1.0522 1.0594 1.0598 1.0896 1.0541 1.0871 1.0770 1.0706 8.7436 8.5865 6.7264 7.5649 1.0813 1.0659 1.0671 1.0349 1.0378 1.0364 1.0369 1.0670 1.0727 1.0617 1.0631 1.0926 1.0917 1.1026 1.1028 1.0974 1.0999 1.1016 1.0988 1.1007 1.1004 1.0993 1.0981 1.0983 1.0841 1.0908 1.0977 1.0660 0.0023 0.0049 0.0136 0.0160 0.0205 0.0219 0.0463 0.0210 0.0780 0.0519 0.0497 0.0745 0.0353 0.0506 0.0584 0.0688 0.0939 0.0497 0.1254 0.1536 0.0998 0.2006 0.1967 0.1850 0.2329 0.2305 0.3055 0.3119 0.3975 0.4562 0.4549 0.4922 0.5262 0.6317 0.6463 0.6076 0.7944 0.8500 0.9319 0.9661 0.9890 1.1477 0.9166 1.0225 0.5803 0.6827 1.0735 0.9678 0.8914 0.9237 0.9713 1.0027 0.7943 0.9230 1.0083 0.7717 0.8814 0.8596 0.8905 1.2535 1.1825 1.1151 0.8694 1.3271 1.1065 1.4719 1.0712 1.6507 1.8097 2.0265 1.3003 1.2900 1.5516 1.5125 1.5160 1.6712 1.6128 1.4546 1.5518 1.7092 2.3094 1.5065 1.3601 1.4532 1.4432 1.4117 1.9093 1.6270 1.6303 1.4393 1.5824 1.5919 1.8058 1.5541 1.5388 1.3314 1.4611 1.5042 1.5505 1.8118 2.5213 1.6649 1.3324 1.3770 1.3436 1.3309 1.3354 1.3318 1.3430 1.3565 1.3953 1.3531 1.4126 1.4002 1.4098 12.2702 12.4472 9.8018 11.4459 5.4255 5.4824 5.4897 5.3900 5.4086 5.4196 5.4290 5.6295 5.6722 5.6211 5.6708 5.9138 5.9659 6.0265 6.0764 6.0532 6.0974 6.1081 6.1083 6.1227 6.1660 6.1706 6.1903 6.2057 6.2018 6.2638 6.3922 7.9232 0.7273 1.9298 0.3687 0.8011 0.9368 0.4869 1.7289 0.1955 1.0703 0.8675 1.0121 0.4846 1.0130 4.5496 2.3693 1.1078 2.5799 122.3876 2.9606 4.8065 2.4433 4.1675 5.5233 3.5264 5.5336 2.3905 2.2811 0.6527 2.8380 5.3211 4.8190 0.5848 2.6110 3.5557 1.8280 1.4413 9.0293 1.9854 0.0381 4.0205 9.0012 4.6851 0.9629 1.8659 32.3704 5.9208 2.9968 13.8758 2.8680 13.3366 4.6984 17.9720 8.4613 14.4193 5.6501 1.6314 8.3347 3.3711 4.7262 5.0563 4.5237 0.4641 0.9676 20.5541 9.4333 9.2369 68.1461 8.4256 12.7350 18.5859 3.0467 4.4135 24.9597 19.8409 6.4332 44.3077 3.6198 9.0612 27.5661 9.9058 37.8506 11.8441 23.7075 19.8665 7.6939 24.7451 39.8992 1.0901 4.8980 4.5355 5.2171 9.1663 5.6687 3.9329 7.2060 18.1901 0.5082 11.1768 37.7756 36.8780 14.1759 14.0151 6.7387 7.2009 6.9286 4.0460 3.6101 7.0711 12.2376 13.9001 4.2431 12.2492 8.4270 9.6537 3.7189 103.8350 29.7830 412.3486 11.6638 15.6764 17.5169 24.3788 25.1622 24.8922 38.9295 28.2490 34.7059 23.2692 12.9134 55.9139 31.0840 13.1893 3.6375 28.9164 31.9573 12.4413 72.7858 43.3276 22.2999 22.5905 26.0297 31.6382 18.1506 1.1998 9.4381 25.2214 4.5233 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.03 0.06 -0.04 -0.02 0.24 0.03 -0.01 -0.02 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