Gaussian 09 GINC-KIMIK2033 CBGUSER 000224448 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:17,19,13,14,12,18,20,9,11,10,16,8,21,7,5,4,15,3,6,2,1/CRV:4.3,13.3,14.3,17.3,20.1,21.1/rA:47O1O1CCCCC3CCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s3;s4;s6s9;s3;s5;s8;s7s13;s1s6;s8;s3;s12s15;s6;s11;s2s16s20;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21417.inp" -scrdir="/scratch/" chk=000224448.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 000224448 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 16 16 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 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 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 15 21 4 8 11 17 7 9 22 6 7 12 23 10 15 19 14 13 16 24 10 25 26 27 28 20 29 30 18 31 32 14 33 34 35 18 21 36 37 38 39 40 41 42 43 44 45 21 46 47 1.2034 1.2106 1.5702 1.5607 1.5524 1.5353 1.522 1.5495 1.1239 1.5579 1.5008 1.5425 1.1269 1.5306 1.543 1.5335 1.3386 1.5407 1.5363 1.1198 1.537 1.1103 1.1073 1.1063 1.1076 1.5287 1.1083 1.1073 1.542 1.1011 1.1036 1.4966 1.1092 1.1101 1.0883 1.5258 1.5119 1.1094 1.11 1.0941 1.097 1.0963 1.105 1.1037 1.0979 1.0955 1.0964 1.5131 1.1102 1.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 11 3 3 3 7 7 9 6 6 6 7 7 12 5 5 5 10 10 15 4 4 5 3 3 3 13 13 16 4 4 4 10 10 25 6 6 6 9 9 27 3 3 3 20 20 29 5 5 5 18 18 31 8 8 8 14 14 33 7 7 13 1 1 6 8 8 8 21 21 36 3 3 3 38 38 39 12 12 12 15 15 41 6 6 6 43 43 44 11 11 11 21 21 46 2 2 16 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 8 11 17 11 17 17 7 9 22 9 22 22 7 12 23 12 23 23 10 15 19 15 19 19 5 14 14 13 16 24 16 24 24 10 25 26 25 26 26 9 27 28 27 28 28 20 29 30 29 30 30 18 31 32 31 32 32 14 33 34 33 34 34 13 35 35 6 18 18 21 36 37 36 37 37 38 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 21 46 47 46 47 47 16 20 20 107.59 108.2949 111.2447 108.2715 111.0254 110.2986 111.793 110.8721 107.3005 114.4567 105.0127 106.8571 110.6655 104.2726 108.011 121.2123 105.6496 106.43 107.2314 101.3953 113.7925 116.4435 111.7427 106.006 112.8183 123.5648 123.2653 110.9612 112.4529 107.5688 110.0632 107.8961 107.708 115.5923 109.4855 108.6526 108.2001 108.8081 105.644 109.6743 110.4605 110.5165 110.7397 110.0607 105.3225 113.3611 109.6325 109.8328 109.122 108.962 105.6375 103.983 111.803 111.5098 111.9434 111.0802 106.6294 111.7983 109.5423 110.6459 109.8324 109.2915 105.5402 123.6488 121.7992 114.5509 126.8227 125.1308 108.0456 112.3192 110.7581 110.0605 108.6122 109.5861 105.2527 111.7556 111.0412 111.655 107.5383 107.3935 107.2235 106.5578 111.9792 112.3486 110.0553 110.5033 105.4525 110.902 112.2371 111.0767 106.7407 107.7674 107.8984 112.179 110.1683 110.5895 109.6385 108.7219 105.3054 121.8299 121.8322 116.3013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 17 17 17 4 4 4 11 11 11 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 8 8 8 11 11 11 3 3 9 9 22 22 3 3 3 7 7 7 22 22 22 7 7 7 12 12 12 23 23 23 6 6 12 12 23 23 6 6 6 7 7 7 23 23 23 5 5 5 15 15 15 19 19 19 5 5 10 10 19 19 5 5 5 10 10 10 15 15 15 4 4 5 5 3 3 3 16 16 16 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 33 33 34 34 1 1 1 6 6 6 8 8 36 36 37 37 11 11 46 46 47 47 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 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 7 9 22 7 9 22 7 9 22 13 16 24 13 16 24 13 16 24 20 29 30 20 29 30 20 29 30 38 39 40 38 39 40 38 39 40 5 14 5 14 5 14 10 25 26 10 25 26 10 25 26 10 15 19 10 15 19 10 15 19 4 14 4 14 4 14 18 31 32 18 31 32 18 31 32 9 27 28 9 27 28 9 27 28 1 18 1 18 1 18 43 44 45 43 44 45 43 44 45 13 35 13 35 14 33 34 14 33 34 14 33 34 21 36 37 21 36 37 21 36 37 6 27 28 6 27 28 6 27 28 21 46 47 21 46 47 21 46 47 15 41 42 15 41 42 15 41 42 7 35 7 35 7 35 12 41 42 12 41 42 2 20 2 20 2 20 2 16 2 16 2 16 -46.8196 -175.8433 67.8085 -163.6418 67.3344 -49.0137 74.9884 -54.0354 -170.3835 63.1998 -173.0335 -54.605 -179.9626 -56.196 62.2325 -58.7445 65.0221 -176.5493 172.5873 50.3831 -65.2681 56.2054 -65.9988 178.35 -65.461 172.3348 56.6836 -173.6331 -53.5569 66.0523 -53.8447 66.2316 -174.1592 66.1749 -173.7488 -54.1396 -168.7411 17.8782 -41.6289 144.9904 75.2304 -98.1503 166.1484 43.6807 -71.2385 38.565 -83.9027 161.1781 -77.23 160.3023 45.3831 -66.4231 171.0206 57.6753 161.7073 39.151 -74.1943 48.7777 -73.7786 172.8761 56.2171 -130.3793 178.6711 -7.9253 -60.4526 112.951 -36.394 -157.3504 83.3775 -161.839 77.2047 -42.0675 77.6629 -43.2935 -162.5656 61.077 -61.2534 -177.406 173.7386 51.4082 -64.7444 -64.263 173.4066 57.254 152.8011 -27.5404 36.8413 -143.5002 -88.124 91.5345 -59.5732 59.7178 -179.3917 62.0531 -178.6559 -57.7655 -170.1286 -50.8375 70.0529 -1.6329 177.9612 -174.3325 5.2617 -47.5443 -169.5288 74.524 -172.6666 65.3489 -50.5983 70.0613 -51.9232 -167.8704 51.893 -69.7455 174.2833 176.1574 54.5189 -61.4523 -66.4536 171.9078 55.9367 -48.9552 73.2088 -170.7455 74.1929 -163.643 -47.5973 -171.4858 -49.3218 66.7239 -51.3109 -173.7486 70.2511 71.1768 -51.2609 -167.2613 -173.939 63.6233 -52.377 18.91 -101.4745 140.0628 139.7722 19.3877 -99.075 -101.1525 138.463 20.0003 16.4576 -163.1632 138.2753 -41.3454 -106.3846 73.9947 -174.6055 -52.9908 63.0709 5.7288 127.3435 -116.5948 135.4925 -46.6716 -101.6519 76.1839 12.834 -169.3302 -136.0568 46.1075 -13.319 168.8452 101.3176 -76.5182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14462 LenP2D= 46879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.12D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00253 0.00326 0.00389 0.00395 0.00534 0.00556 0.00566 0.00602 0.01006 0.01067 0.01443 0.01679 0.01694 0.01994 0.02171 0.02519 0.02843 0.03204 0.03304 0.03386 0.03828 0.03899 0.04134 0.04249 0.04393 0.04510 0.04633 0.04693 0.04772 0.04866 0.04921 0.05024 0.05126 0.05312 0.05376 0.05393 0.05441 0.05544 0.05589 0.05613 0.05680 0.05755 0.05845 0.05913 0.06063 0.06172 0.06650 0.07279 0.07455 0.07663 0.07876 0.08201 0.08336 0.08499 0.08620 0.08734 0.09156 0.09273 0.09454 0.09778 0.10345 0.10616 0.10962 0.11724 0.13139 0.13324 0.14093 0.14890 0.15588 0.15685 0.15948 0.15989 0.16004 0.16029 0.16064 0.16302 0.17239 0.18451 0.19264 0.20216 0.20808 0.21457 0.22532 0.22816 0.24964 0.25116 0.26145 0.26443 0.26517 0.26845 0.27016 0.27494 0.27802 0.28197 0.28298 0.28498 0.28992 0.29257 0.29346 0.29604 0.29941 0.30568 0.30661 0.31063 0.31428 0.31644 0.31707 0.32269 0.32554 0.32591 0.32599 0.32634 0.32650 0.32688 0.32790 0.32854 0.32877 0.32926 0.32999 0.33112 0.33265 0.33358 0.33546 0.33734 0.33924 0.34033 0.34143 0.34223 0.34268 0.34908 0.35284 0.54655 0.80879 1.01389 RFO step: Lambda=-6.24295198D-08. 1 2 3 0.00109754 0.00000108 0.00000000 0.00000090 0.00000038 0.00000038 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 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 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 2.36952 2.38195 2.98152 2.96546 2.94628 2.93741 2.91399 2.96338 2.10995 2.94966 2.86175 2.92817 2.11225 2.91157 2.91049 2.95003 2.57056 2.92147 2.93894 2.10146 2.93311 2.08699 2.09072 2.09537 2.09008 2.93392 2.09693 2.09058 2.94145 2.08571 2.08924 2.86213 2.09576 2.10085 2.07604 2.92549 2.88372 2.09901 2.08792 2.08773 2.08774 2.08717 2.09299 2.08762 2.08589 2.08806 2.08717 2.88346 2.08584 2.09642 1.87838 1.89949 1.93879 1.88926 1.93040 1.92606 1.96905 1.96579 1.85939 1.96591 1.84460 1.84686 1.96590 1.82061 1.82909 2.12815 1.84424 1.85262 1.89534 1.76587 1.96517 2.04295 1.94698 1.84187 1.97723 2.14796 2.15226 1.94389 1.97715 1.85743 1.93274 1.87359 1.87303 1.99954 1.91227 1.89967 1.88883 1.90028 1.85806 1.91536 1.90470 1.93602 1.92238 1.92018 1.86463 1.98544 1.89961 1.92225 1.89345 1.89556 1.86345 1.78909 1.96505 1.93607 1.96105 1.93741 1.87594 1.94358 1.91080 1.92028 1.91009 1.93595 1.84023 2.15332 2.08311 2.04550 2.20606 2.18803 1.88909 1.97199 1.90527 1.93133 1.88363 1.89917 1.86906 1.95123 1.94135 1.94220 1.87522 1.86732 1.88286 1.84776 1.94774 2.00039 1.87940 1.92908 1.85715 1.93682 1.95871 1.91327 1.87212 1.90200 1.87903 1.94149 1.94322 1.90927 1.90153 1.88944 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0.00000 -0.00005 0.00000 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00006 -0.00003 -0.00005 -0.00016 -0.00001 0.00008 0.00009 0.00012 -0.00012 -0.00011 0.00011 -0.00005 0.00017 -0.00010 -0.00005 -0.00005 0.00020 0.00009 -0.00010 -0.00008 -0.00003 0.00007 0.00001 -0.00007 0.00001 -0.00006 0.00003 0.00005 -0.00002 -0.00007 0.00010 -0.00001 0.00000 0.00001 -0.00001 -0.00010 -0.00005 0.00000 -0.00003 -0.00011 0.00009 0.00011 -0.00021 0.00006 -0.00003 0.00009 0.00003 0.00008 0.00016 0.00005 -0.00006 -0.00016 -0.00008 0.00008 0.00013 -0.00003 -0.00009 -0.00006 0.00001 0.00003 0.00000 0.00002 0.00005 -0.00006 -0.00006 0.00005 0.00007 -0.00007 0.00000 0.00001 0.00002 -0.00003 -0.00091 -0.00019 -0.00003 0.00045 0.00023 0.00053 -0.00002 0.00011 0.00005 0.00010 -0.00017 -0.00009 0.00007 0.00021 -0.00010 0.00002 -0.00018 -0.00001 -0.00006 0.00003 0.00003 0.00006 -0.00001 -0.00006 -0.00046 -0.00025 0.00012 0.00014 0.00014 0.00034 0.00023 0.00016 -0.00040 -0.00060 -0.00084 -0.00081 -0.00062 -0.00086 -0.00082 -0.00051 -0.00075 -0.00072 0.00016 0.00024 0.00011 0.00010 0.00018 0.00006 0.00009 0.00017 0.00005 -0.00109 -0.00104 -0.00113 -0.00094 -0.00089 -0.00098 -0.00108 -0.00102 -0.00111 -0.00075 -0.00055 -0.00055 -0.00083 -0.00063 -0.00063 -0.00071 -0.00051 -0.00051 0.00038 0.00072 0.00059 0.00093 0.00055 0.00089 -0.00012 0.00005 -0.00006 -0.00022 -0.00004 -0.00015 -0.00015 0.00002 -0.00009 -0.00018 -0.00024 -0.00026 -0.00018 -0.00024 -0.00026 -0.00026 -0.00031 -0.00033 -0.00051 -0.00085 -0.00035 -0.00069 -0.00054 -0.00088 0.00060 0.00061 0.00064 0.00055 0.00056 0.00060 0.00076 0.00077 0.00081 0.00053 0.00052 0.00040 0.00061 0.00060 0.00048 0.00062 0.00060 0.00049 -0.00022 -0.00022 -0.00032 -0.00032 -0.00028 -0.00028 0.00094 0.00100 0.00096 0.00093 0.00099 0.00096 0.00094 0.00099 0.00096 -0.00018 -0.00017 0.00019 0.00020 0.00035 0.00041 0.00031 0.00028 0.00034 0.00024 0.00040 0.00046 0.00036 0.00155 0.00169 0.00118 0.00167 0.00182 0.00130 0.00161 0.00176 0.00124 -0.00024 -0.00025 -0.00008 -0.00035 -0.00036 -0.00019 -0.00024 -0.00024 -0.00007 -0.00018 0.00014 -0.00020 -0.00012 0.00020 -0.00014 -0.00015 0.00017 -0.00017 -0.00077 -0.00095 -0.00101 -0.00075 -0.00093 -0.00100 -0.00074 -0.00092 -0.00099 -0.00038 -0.00039 -0.00040 -0.00040 -0.00040 -0.00040 0.00062 0.00091 0.00081 0.00061 0.00090 0.00080 -0.00353 -0.00281 -0.00403 -0.00331 -0.00304 -0.00232 0.00292 0.00220 0.00240 0.00168 0.00295 0.00223 2.36959 2.38199 2.98158 2.96559 2.94635 2.93733 2.91405 2.96336 2.10995 2.94954 2.86186 2.92820 2.11225 2.91136 2.91061 2.95013 2.57056 2.92145 2.93917 2.10145 2.93311 2.08698 2.09069 2.09535 2.09004 2.93405 2.09690 2.09057 2.94143 2.08571 2.08918 2.86217 2.09575 2.10081 2.07604 2.92560 2.88368 2.09890 2.08785 2.08773 2.08770 2.08717 2.09294 2.08764 2.08590 2.08805 2.08716 2.88351 2.08581 2.09637 1.87822 1.89948 1.93887 1.88935 1.93052 1.92595 1.96894 1.96590 1.85934 1.96608 1.84450 1.84681 1.96585 1.82081 1.82918 2.12806 1.84416 1.85258 1.89541 1.76589 1.96510 2.04296 1.94692 1.84190 1.97728 2.14794 2.15219 1.94399 1.97714 1.85744 1.93275 1.87358 1.87293 1.99949 1.91228 1.89964 1.88872 1.90038 1.85817 1.91515 1.90476 1.93599 1.92246 1.92020 1.86472 1.98561 1.89966 1.92218 1.89330 1.89548 1.86353 1.78922 1.96502 1.93598 1.96099 1.93742 1.87597 1.94358 1.91082 1.92032 1.91003 1.93589 1.84029 2.15338 2.08304 2.04551 2.20607 2.18805 1.88906 1.97109 1.90508 1.93130 1.88408 1.89940 1.86959 1.95121 1.94146 1.94225 1.87533 1.86715 1.88277 1.84784 1.94795 2.00028 1.87942 1.92889 1.85713 1.93676 1.95874 1.91330 1.87219 1.90200 1.87898 1.94103 1.94297 1.90940 1.90167 1.88958 1.87733 2.13646 2.13900 2.00768 -0.76430 -3.01411 1.25180 -2.80799 1.22538 -0.79189 1.35133 -0.89848 -2.91575 1.10757 -2.98307 -0.92915 -3.12534 -0.93279 1.12113 -1.01328 1.17927 -3.05000 3.01102 0.89783 -1.13958 0.97444 -1.13876 3.10702 -1.14045 3.02953 0.99213 -2.88575 -0.78919 1.31075 -0.80110 1.29546 -2.88778 1.28910 -2.89752 -0.79758 -3.02360 0.22980 -0.77388 2.47952 1.23461 -1.79517 3.03634 0.91026 -1.11514 0.78505 -1.34104 2.91675 -1.22205 2.93505 0.90965 -1.06625 3.05698 1.09867 2.87373 0.71378 -1.24453 0.93001 -1.22994 3.09494 0.93464 -2.31908 3.11888 -0.13484 -1.05251 1.97696 -0.70472 -2.81574 1.36443 -2.95339 1.21878 -0.88424 1.22202 -0.88901 -2.99202 1.03526 -1.07280 -3.12266 3.01924 0.91118 -1.13869 -1.14045 3.03468 0.98481 2.69395 -0.45055 0.63843 -2.50607 -1.53891 1.59978 -0.95284 1.14158 -3.05459 1.18333 -3.00543 -0.91842 -2.86374 -0.76932 1.31769 0.02929 3.11556 -2.98936 0.09691 -0.86313 -2.97768 1.29073 -3.08008 1.08855 -0.92622 1.16373 -0.95083 -2.96560 0.88062 -1.21518 3.01475 3.07916 0.98337 -1.06989 -1.16425 3.02315 0.96989 -0.92907 1.16825 -3.06374 1.20983 -2.97604 -0.92485 -3.06036 -0.96305 1.08814 -0.94383 -3.06806 1.14264 1.17291 -0.95131 -3.02380 -3.09109 1.06787 -1.00462 0.41220 -1.62794 2.54279 2.52599 0.48586 -1.62659 -1.65593 2.58712 0.47466 0.28780 -2.79958 2.40282 -0.68456 -1.85716 1.33864 -3.11672 -1.03095 0.99081 0.02773 2.11350 -2.14792 2.29537 -0.83635 -1.88002 1.27144 0.14346 -2.98826 -2.27543 0.85628 -0.12732 3.00439 1.90953 -1.24195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.009014 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.269818e-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 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 15 21 4 8 11 17 7 9 22 6 7 12 23 10 15 19 14 13 16 24 10 25 26 27 28 20 29 30 18 31 32 14 33 34 35 18 21 36 37 38 39 40 41 42 43 44 45 21 46 47 1.2539 1.2605 1.5778 1.5693 1.5591 1.5544 1.542 1.5682 1.1165 1.5609 1.5144 1.5495 1.1178 1.5407 1.5402 1.5611 1.3603 1.546 1.5552 1.112 1.5521 1.1044 1.1064 1.1088 1.106 1.5526 1.1096 1.1063 1.5565 1.1037 1.1056 1.5146 1.109 1.1117 1.0986 1.5481 1.526 1.1108 1.1049 1.1048 1.1048 1.1045 1.1076 1.1047 1.1038 1.105 1.1045 1.5259 1.1038 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 11 3 3 3 7 7 9 6 6 6 7 7 12 5 5 5 10 10 15 4 4 5 3 3 3 13 13 16 4 4 4 10 10 25 6 6 6 9 9 27 3 3 3 20 20 29 5 5 5 18 18 31 8 8 8 14 14 33 7 7 13 1 1 6 8 8 8 21 21 36 3 3 3 38 38 39 12 12 12 15 15 41 6 6 6 43 43 44 11 11 11 21 21 46 2 2 16 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 8 11 17 11 17 17 7 9 22 9 22 22 7 12 23 12 23 23 10 15 19 15 19 19 5 14 14 13 16 24 16 24 24 10 25 26 25 26 26 9 27 28 27 28 28 20 29 30 29 30 30 18 31 32 31 32 32 14 33 34 33 34 34 13 35 35 6 18 18 21 36 37 36 37 37 38 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 21 46 47 46 47 47 16 20 20 107.6233 108.833 111.0842 108.2465 110.6037 110.3553 112.8183 112.6313 106.5351 112.6385 105.688 105.8174 112.6378 104.3133 104.7993 121.9342 105.6674 106.147 108.595 101.1772 112.5959 117.0523 111.5536 105.5314 113.2871 123.0693 123.3155 111.3767 113.2821 106.4231 110.738 107.3486 107.3168 114.5653 109.5651 108.8429 108.222 108.8783 106.4591 109.742 109.1316 110.9258 110.144 110.018 106.8356 113.7576 108.8396 110.1367 108.4868 108.6078 106.768 102.5074 112.5891 110.9284 112.3598 111.0053 107.4834 111.3592 109.4807 110.0239 109.4403 110.9216 105.4377 123.3759 119.3536 117.1987 126.398 125.365 108.2367 112.9869 109.164 110.657 107.924 108.8145 107.0893 111.797 111.2312 111.28 107.4424 106.9896 107.8801 105.869 111.5972 114.6137 107.6815 110.5279 106.4067 110.9715 112.2259 109.6224 107.2648 108.9768 107.6607 111.2392 111.3385 109.3934 108.9497 108.2568 107.5438 122.3969 122.5466 115.0544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 17 17 17 4 4 4 11 11 11 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 8 8 8 11 11 11 3 3 9 9 22 22 3 3 3 7 7 7 22 22 22 7 7 7 12 12 12 23 23 23 6 6 12 12 23 23 6 6 6 7 7 7 23 23 23 5 5 5 15 15 15 19 19 19 5 5 10 10 19 19 5 5 5 10 10 10 15 15 15 4 4 5 5 3 3 3 16 16 16 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 33 33 34 34 1 1 1 6 6 6 8 8 36 36 37 37 11 11 46 46 47 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 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 7 9 22 7 9 22 7 9 22 13 16 24 13 16 24 13 16 24 20 29 30 20 29 30 20 29 30 38 39 40 38 39 40 38 39 40 5 14 5 14 5 14 10 25 26 10 25 26 10 25 26 10 15 19 10 15 19 10 15 19 4 14 4 14 4 14 18 31 32 18 31 32 18 31 32 9 27 28 9 27 28 9 27 28 1 18 1 18 1 18 43 44 45 43 44 45 43 44 45 13 35 13 35 14 33 34 14 33 34 14 33 34 21 36 37 21 36 37 21 36 37 6 27 28 6 27 28 6 27 28 21 46 47 21 46 47 21 46 47 15 41 42 15 41 42 15 41 42 7 35 7 35 7 35 12 41 42 12 41 42 2 20 2 20 2 20 2 16 2 16 2 -43.7566 -172.6475 71.7693 -160.8508 70.2583 -45.3248 77.455 -51.4359 -167.0191 63.45 -170.9309 -53.243 -179.0745 -53.4555 64.2325 -58.0618 67.5573 -174.7548 172.5815 51.5011 -65.2286 55.885 -65.1954 178.0749 -65.2816 173.6381 56.9083 -165.298 -45.1855 75.1323 -45.8521 74.2604 -165.4218 73.9009 -165.9867 -45.6688 -173.2611 13.1255 -44.3739 142.0127 70.7064 -102.9071 173.9769 52.1509 -63.8894 44.9928 -76.8332 167.1265 -70.0093 168.1647 52.1244 -61.0812 175.1661 62.9643 164.6631 40.9104 -71.2914 53.3005 -70.4522 177.346 53.58 -132.8246 178.7185 -7.6861 -60.2736 113.3218 -40.4117 -161.3648 78.139 -169.2481 69.7988 -50.6974 69.9725 -50.9806 -171.4768 59.2854 -61.4965 -178.9385 172.9547 52.1728 -65.2692 -65.3786 173.8396 56.3976 154.3646 -25.802 36.5976 -143.569 -88.1569 91.6765 -54.6477 65.3506 -175.0707 67.7465 -172.2551 -52.6764 -164.1339 -44.1356 75.4431 1.6881 178.5182 -171.2889 5.5412 -49.4736 -170.6322 73.9359 -176.4919 62.3495 -53.0824 66.6536 -54.505 -169.9369 50.3671 -69.7215 172.6652 176.3273 56.2387 -61.3746 -66.7986 173.1128 55.4995 -53.2179 66.95 -175.5353 69.3383 -170.4938 -52.9792 -175.3324 -55.1645 62.3501 -54.0676 -175.7951 65.4798 67.2097 -54.5179 -173.243 -177.0978 61.1747 -57.5504 23.6611 -93.2198 145.7494 144.7719 27.891 -93.1399 -94.8354 148.2837 27.2528 16.5117 -160.3819 137.6939 -39.1997 -106.3847 76.7217 -178.6106 -59.1214 56.7228 1.5539 121.043 -123.1128 131.7175 -47.7585 -107.4861 73.038 8.3941 -171.0819 -130.5397 48.9353 -7.4322 172.0428 109.2386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:17,19,13,14,12,18,20,9,11,10,16,8,21,7,5,4,15,3,6,2,1/CRV:4.3,13.3,14.3,17.3,20.1,21.1/rA:47O1O1CCCCC3CCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s3;s4;s6s9;s3;s5;s8;s7s13;s1s6;s8;s3;s12s15;s6;s11;s2s16s20;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.774639 0.000000 6.719340 4.156554 0.000000 5.287430 5.488482 1.570238 0.000000 3.534473 7.717881 3.900655 2.517989 0.000000 2.460630 8.419149 4.324734 2.965202 1.557887 0.000000 4.862002 6.307750 2.560573 1.521971 1.500756 2.515850 0.000000 7.597898 3.554730 1.560687 2.526378 4.323303 5.182227 2.851154 0.000000 4.544248 6.496074 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2.828562 2.158762 2.906722 2.618493 4.300530 3.550982 3.112981 4.668091 4.193712 3.507168 5.117200 4.449343 4.068547 4.462217 0.000000 3.655486 7.732954 4.235527 2.745438 1.117755 2.139408 2.111146 4.577270 3.183829 2.622784 5.119527 2.147962 4.431426 3.160679 2.637990 6.123014 5.136479 2.678303 3.512946 6.551970 6.776856 2.573212 0.000000 7.627522 3.654042 2.164709 2.656151 4.274405 5.352792 2.978544 1.112046 4.171094 5.195372 2.753655 5.323739 2.156840 2.798333 6.575664 2.164467 3.500553 6.591945 5.966773 3.362685 2.843694 2.492180 4.246450 0.000000 4.917128 6.881052 2.796692 2.199699 3.441853 2.824215 2.973608 4.201517 1.104385 2.168140 3.500329 4.759427 4.506218 3.964910 4.295318 5.329252 2.575765 5.279347 2.759161 4.771487 5.668253 3.074606 3.958065 4.671152 0.000000 5.247614 6.415160 2.879056 2.191762 3.914274 3.483190 3.517504 4.325374 1.106361 2.178167 2.839969 5.431407 5.095314 4.671795 4.780117 5.403629 3.379461 5.835165 4.084056 4.286694 5.348490 2.416878 3.932594 4.455598 1.770896 0.000000 3.174257 8.078220 4.409078 2.939753 2.752432 2.173285 3.382574 5.419160 2.196362 1.108822 4.791435 4.028868 5.749468 4.737317 2.828498 6.833720 5.131355 3.928443 3.516912 6.343070 7.074302 2.785066 2.379152 5.231913 3.087632 2.487505 0.000000 3.012090 8.773925 4.802661 3.569241 3.497699 2.194174 4.027368 6.072904 2.192651 1.106021 5.258140 4.625787 6.301369 5.320396 2.951741 7.396033 4.990730 4.389125 2.794905 6.723914 7.654260 3.897774 3.648084 6.191569 2.459304 2.530683 1.778525 0.000000 7.599673 3.629856 2.186197 2.696193 5.061869 5.540447 4.025945 2.795173 3.448405 4.674865 1.109647 6.502438 4.226175 4.576686 6.846057 3.352631 3.508740 7.389720 6.260345 2.175848 2.829912 2.284449 4.850376 2.550002 4.068778 3.051372 4.597269 5.409440 0.000000 7.381943 4.480727 2.200510 2.829824 5.314410 5.333519 4.326245 3.507898 2.850870 4.287080 1.106285 6.816546 4.756713 5.019752 6.755670 3.993819 2.775493 7.574204 5.733752 2.174955 3.484791 2.975595 5.351846 3.767021 3.100417 2.227930 4.521400 4.730839 1.778622 0.000000 4.545375 8.884140 5.629413 4.466231 2.221048 3.437059 3.079528 5.457923 5.150646 4.645619 6.862048 1.103709 4.612097 3.197930 3.391345 6.914048 6.261860 2.224437 4.143951 8.088727 7.962904 4.572375 2.455951 5.242675 5.586945 6.096296 4.684116 5.543118 6.715792 7.288664 0.000000 4.212652 9.094586 5.409895 4.356413 2.201633 2.853458 2.928196 5.485974 4.751120 4.307580 6.807349 1.105579 4.477032 3.023337 3.031155 6.902692 5.596017 2.208814 2.869156 8.002234 8.026085 4.868015 3.081939 5.623869 4.839521 5.828924 4.753198 5.026230 6.941258 7.101124 1.781480 0.000000 8.146601 5.003749 3.526003 3.956705 4.585233 5.833684 3.326972 2.182554 5.419724 6.266602 4.710900 5.020487 1.109029 2.154526 6.934053 2.807290 4.078397 6.546657 6.025416 5.065339 4.242995 4.270826 4.968092 2.445808 5.584727 6.071229 6.552896 7.259285 4.861297 5.643837 4.792501 4.913178 0.000000 7.867035 5.186504 2.936808 3.629613 4.560058 5.423755 3.179501 2.191569 4.792284 5.810495 4.311256 5.139078 1.111724 2.175409 6.708907 2.742004 2.798026 6.587436 5.216073 4.630778 4.164054 4.351695 5.225356 3.082315 4.618946 5.487612 6.368319 6.643837 4.845852 5.048765 5.275470 4.794904 1.766993 0.000000 6.089407 7.031483 4.022921 3.545339 2.749949 4.006499 2.126586 3.511893 4.646717 4.942666 5.487206 2.705006 2.240962 1.098591 4.838765 4.769304 4.393504 4.254562 4.136711 6.386089 6.059076 4.039628 3.443197 3.703159 4.785733 5.605825 5.325792 5.894978 5.635661 6.107038 2.631675 2.445997 2.481300 2.719000 0.000000 9.476507 3.064852 2.929584 4.371214 6.253637 6.987827 4.739575 2.187836 5.475377 6.858182 3.455209 7.191104 2.755461 4.150540 8.424752 1.110750 2.900758 8.556238 6.938248 2.914703 2.146098 4.845689 6.659808 3.083162 5.357376 5.719670 7.297635 7.617808 4.095680 4.310937 7.314587 7.044869 3.120658 2.477706 4.961583 0.000000 9.834140 2.562391 3.561363 4.727133 6.387928 7.425513 4.942713 2.202686 6.114615 7.349592 3.945452 7.230923 2.817644 4.237904 8.729254 1.104880 4.184280 8.653779 7.677537 3.500595 2.153358 4.848816 6.572522 2.476431 6.288028 6.348401 7.559256 8.259302 4.121192 5.008734 7.096163 7.248540 2.619763 3.088179 4.939679 1.782079 0.000000 8.228555 4.487067 2.216312 3.542999 5.520108 5.790979 4.139612 2.728638 4.100203 5.539759 2.939757 6.600303 3.200629 3.998675 7.311612 2.756337 1.104778 7.751756 5.480972 2.945056 3.288770 4.363975 6.095553 3.777234 3.649110 4.365434 6.208159 6.082689 3.945932 3.299233 7.045303 6.385048 4.107528 2.730655 4.909924 2.166935 3.754361 0.000000 6.666687 5.819623 2.209189 2.729742 4.092799 4.241205 2.903958 2.946359 3.120476 4.292316 3.514576 5.063512 2.821699 2.930170 5.720753 3.750720 1.104787 6.144931 3.761427 4.196959 4.572119 3.797030 4.865172 3.882602 2.529953 3.787047 5.109588 4.849734 4.347536 3.725176 5.654132 4.763818 3.899167 2.431367 3.736880 3.405653 4.629070 1.781235 0.000000 7.074077 5.491821 2.209575 2.968764 4.980150 4.814411 3.898721 3.525674 2.830742 4.271997 2.707623 6.237903 4.098094 4.320158 6.342750 4.058632 1.104482 7.099311 4.519738 3.335270 4.266320 3.857313 5.520124 4.343580 2.192755 2.973217 5.026359 4.603042 3.723113 2.470427 6.890280 6.137406 5.163875 3.880970 5.277015 3.789688 5.129124 1.775810 1.785976 0.000000 2.804438 10.462050 6.882166 5.400599 2.968660 3.231966 4.434458 7.151382 5.463804 4.316400 7.874904 2.217803 6.614183 5.135741 2.159829 8.696118 7.507332 1.107563 4.237500 9.311900 9.503825 5.365586 2.801771 6.872925 5.994935 6.274132 4.120063 4.898535 7.643957 8.011724 2.434786 3.083193 6.991782 7.262839 4.838967 9.131098 9.045597 8.475499 6.961812 7.834333 0.000000 2.834981 11.067540 7.219045 5.855779 3.367758 3.272277 4.728873 7.547997 5.773866 4.682089 8.404423 2.252912 6.769793 5.260501 2.194641 9.054967 7.490458 1.104719 3.595571 9.785552 10.006077 6.144646 3.762268 7.518291 5.989333 6.728469 4.887680 5.082799 8.398154 8.490106 2.845976 2.460340 7.221161 7.173336 4.804310 9.286326 9.455237 8.423370 6.738203 7.789091 1.771522 0.000000 4.283134 8.133267 3.966013 3.198620 2.820065 2.211066 2.760627 4.830577 2.798754 2.891098 5.208741 3.483453 4.369136 3.400364 3.437552 6.085526 3.517736 4.055837 1.103803 6.375598 6.897268 4.172204 3.810251 5.370353 2.237554 3.826229 3.907585 3.236847 5.731283 5.120644 4.451198 3.143845 5.339366 4.314234 3.749686 5.970116 6.850234 4.446644 2.704552 3.603785 5.034506 4.464755 0.000000 3.418967 9.623388 5.491102 4.458142 2.922937 2.227748 3.587301 6.136731 4.103185 3.532966 6.768568 2.803479 5.414537 4.137344 2.605498 7.495477 5.228120 2.931380 1.104953 8.012391 8.422781 5.227483 3.909645 6.514186 3.803810 5.148368 4.367186 3.784885 7.131383 6.719464 3.861799 2.314784 6.195888 5.452014 4.042012 7.444156 8.122888 6.125623 4.349740 5.379453 4.025186 2.979578 1.778555 0.000000 3.179108 9.584691 5.357922 4.338603 3.543449 2.194294 4.082522 6.405261 3.383770 2.751017 6.345760 4.046563 6.077208 4.975849 2.829229 7.706525 4.993135 3.908535 1.104484 7.637287 8.357009 5.108562 4.318484 6.812609 2.930838 4.222710 3.747882 2.522404 6.772501 6.011310 5.142005 3.884996 7.028149 6.102078 5.230502 7.646273 8.512916 5.979465 4.342870 4.775221 4.852459 4.145348 1.797541 1.783619 0.000000 9.775260 2.566119 3.562012 4.750572 7.277257 7.627491 6.047607 3.986590 5.275684 6.713232 2.208148 8.686594 5.477214 6.309721 9.050422 3.501865 4.144800 9.660623 8.019529 1.103779 2.154167 4.679776 7.239531 4.151673 5.495447 4.728360 6.821080 7.247239 2.495269 2.537722 8.936505 8.940937 6.042255 5.720467 7.383115 3.903278 4.287568 3.980643 5.227153 4.169332 10.024863 10.606196 7.279060 8.910797 8.412142 0.000000 9.399269 3.080071 2.896463 4.352304 6.826524 7.092356 5.482917 3.445553 4.832203 6.378738 2.187466 8.146280 4.675043 5.589454 8.607401 2.904305 2.832298 9.200631 7.152162 1.109378 2.149319 4.701823 7.064349 4.075482 4.714985 4.540356 6.767311 6.872405 3.091165 2.487511 8.503820 8.189599 5.384847 4.601299 6.633575 2.809439 3.900861 2.396476 3.903354 2.884802 9.743656 10.033661 6.260096 7.979371 7.537430 1.785291 0.000000 0.8072263 0.1673564 0.1526365 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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14383 LenP2D= 46523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.53D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -888.370554686772 -888.545252441994 -0.174697755222 -888.759077629798 -0.213825187804 -887.984292112180 0.774785517618 -888.768431536146 -0.784139423966 -888.852922076287 -0.084490540141 -888.853423638507 -0.000501562220 -888.853526520072 -0.000102881565 -888.853534425850 -0.000007905777 -888.853712955138 -0.000178529288 -888.853713491194 -0.000000536056 -888.853713476025 0.000000015169 -888.853713844999 -0.000000368973 -888.853713869114 -0.000000024116 -888.853713870822 -0.000000001708 -888.853713870988 -0.000000000166 -888.853713870968 0.000000000020 -888.853713871 17 8.851516920253e+02 -5.660982199227e+03 2.090293817926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36423911e-01 -5.49717297e-01 5.43329783e-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 8 8 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 0.053786197 0.056810532 -0.005031061 -0.070168734 -0.011359518 -0.032233455 0.000476443 0.001419599 -0.012190619 -0.008595595 0.000118384 -0.003884669 0.003844343 -0.001570235 -0.001089734 0.002756759 0.001485425 -0.016142164 0.011626013 0.008152487 -0.006972389 0.002987926 -0.002800728 0.001665974 -0.001013937 0.009365587 0.003259950 0.006722243 0.008903642 0.000494587 0.007648494 0.005201483 0.000202456 -0.003870055 -0.007176898 -0.000119624 -0.005802703 -0.002262842 -0.000474590 -0.007879830 -0.015330733 0.006537898 -0.049642520 -0.044068661 0.004396880 -0.000536186 -0.009827913 0.000600779 0.001159249 -0.001894821 0.002736576 0.004438589 -0.012791672 -0.001126717 -0.005107081 -0.002582681 0.006344410 -0.004557926 0.013508520 -0.000149731 0.048391662 0.008825120 0.027701872 -0.000486404 0.001398735 0.004547886 0.003003872 0.003045142 0.006859178 0.000923300 0.001356844 0.004770428 0.002221357 -0.000759942 -0.004767587 0.000543559 -0.000216426 0.000381620 0.000275309 -0.002829591 -0.001633410 -0.000897205 0.000438855 0.000747972 0.000070840 -0.002182622 -0.000774673 -0.000437243 -0.000380647 0.000459207 -0.000576314 -0.001926653 -0.000998352 -0.000594694 0.000533892 0.001774830 -0.000255517 -0.000015612 0.000280359 -0.002956033 -0.000174648 0.000966697 0.007807068 -0.003127848 -0.000900107 0.001835832 0.002017689 0.000593275 -0.000928577 0.003509682 -0.000722558 -0.005185172 -0.000469600 0.003382272 0.003113793 -0.002974506 0.002539912 -0.001145882 0.004482700 0.001645446 0.000366039 0.002594503 -0.001244561 0.002237077 0.001255018 0.001053186 -0.003147952 -0.000744827 0.001500657 0.003228896 -0.005018039 0.002537083 0.003436415 0.004619211 0.000532121 -0.000522091 -0.004357965 0.000955823 0.001406378 -0.002197421 0.000986665 0.070168734 0.012622860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.868272722994 -888.868287835302 -0.000015112308 -888.868287917854 -0.000000082552 -888.868288003594 -0.000000085740 -888.868288023804 -0.000000020211 -888.868288030178 -0.000000006373 -888.868288030299 -0.000000000121 -888.868288030320 -0.000000000022 -888.868288030 8 8.842265856562e+02 -5.616919986201e+03 2.068787537699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758356 -18.753132 -9.986727 -9.986617 -9.923469 -9.920423 -9.915086 -9.914842 -9.913533 -9.910573 -9.909591 -9.906624 -9.906583 -9.906063 -9.905365 -9.904373 -9.900470 -9.899760 -9.899422 -9.896281 -9.891300 -0.953416 -0.947251 -0.800425 -0.780787 -0.732101 -0.725722 -0.702710 -0.684669 -0.667282 -0.650712 -0.627500 -0.617332 -0.599833 -0.579931 -0.561610 -0.541090 -0.524212 -0.500082 -0.470421 -0.466264 -0.451654 -0.443356 -0.431096 -0.429047 -0.421321 -0.412448 -0.402057 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2.770617 2.807753 2.729842 2.697252 2.975559 2.752716 2.842337 2.978729 2.736085 2.997816 2.770131 2.880742 3.085777 2.920228 2.994602 2.988264 3.187395 3.501619 4.924935 5.123944 57.418073 57.415186 57.411632 57.406788 57.407106 57.412896 57.412502 57.404435 57.390616 57.402137 57.389940 57.391678 57.386799 57.395067 57.386225 57.385687 57.398526 57.400983 57.394777 105.844894 105.842827 8.842265856562D+02 PT5318.400S Sat Dec 2 10:21:29 2017 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 O O 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 -0.137913 -0.160157 0.446560 -0.231346 -0.309432 0.332655 0.429420 -0.133327 -0.508035 -0.550781 -0.523381 -0.517346 -0.496899 -0.479648 0.027352 -0.604746 -0.885400 -0.517552 -0.819424 -0.561431 0.163213 0.222169 0.223865 0.245807 0.225372 0.224667 0.216719 0.235381 0.220162 0.229708 0.232509 0.218893 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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 H 1S 2S 23 H 1S 2S 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 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 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 H 1S|2S|23 H 1S|2S|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 1.13254 0.85913 0.97906 0.85409 1.18025 1.20296 0.98523 0.30996 0.32851 0.34739 1.13255 0.85914 0.97901 0.85830 1.03390 1.35042 0.97920 0.25116 0.43644 0.31660 1.17438 0.81390 0.71486 0.57263 0.85372 0.85674 0.84975 -0.04030 -0.06954 -0.15563 1.17434 0.81387 0.71544 0.66436 0.85935 0.85628 0.89536 0.01402 0.05839 0.16526 1.17430 0.81391 0.71622 0.65378 0.87546 0.86066 0.89595 0.03877 0.07478 0.19094 1.17434 0.81386 0.72186 0.53221 0.86049 0.87738 0.85034 -0.04910 -0.02968 -0.07224 1.17442 0.81377 0.74774 0.42241 0.88565 0.90178 0.77695 -0.13581 -0.14288 0.15230 1.17435 0.81403 0.71923 0.60051 0.84123 0.86404 0.90191 0.01308 0.02183 0.18600 1.17427 0.81409 0.71872 0.66291 0.86173 0.87781 0.91916 0.09819 0.17217 0.20775 1.17428 0.81413 0.71970 0.67510 0.86148 0.88780 0.91196 0.10528 0.15352 0.22917 1.17430 0.81412 0.72040 0.67043 0.84661 0.90445 0.90434 0.06694 0.19315 0.22935 1.17427 0.81418 0.71901 0.65260 0.84227 0.89527 0.92631 0.08983 0.16419 0.23647 1.17425 0.81413 0.72006 0.67781 0.87196 0.89869 0.90807 0.07532 0.16560 0.17464 1.17438 0.81397 0.73796 0.61460 0.88983 0.92039 0.79165 0.10477 0.15960 0.25971 1.17474 0.81367 0.79467 0.39181 0.88172 0.88815 0.65056 0.09601 0.07323 0.18971 1.17425 0.81407 0.72244 0.66980 0.87617 0.89921 0.91087 0.11664 0.18925 0.21099 1.17421 0.81421 0.71777 0.76310 0.92257 0.92141 0.87203 0.27350 0.25705 0.16122 1.17427 0.81414 0.72273 0.64818 0.89605 0.85671 0.92256 0.14020 0.09853 0.23183 1.17423 0.81423 0.72132 0.73254 0.93214 0.92916 0.84765 0.24808 0.25073 0.13888 1.17425 0.81412 0.72302 0.66587 0.88097 0.88109 0.92357 0.10530 0.14652 0.21739 1.17470 0.81381 0.79396 0.35752 0.80231 0.92832 0.69685 0.06008 0.06558 0.12918 0.51239 0.27731 0.51197 0.26712 0.51572 0.24301 0.51872 0.24192 0.51668 0.26389 0.51346 0.27676 0.51245 0.25055 0.51400 0.27034 0.51575 0.25918 0.51446 0.25471 0.51452 0.26601 0.51169 0.27192 0.51089 0.27012 0.51786 0.25458 0.50716 0.27364 0.50934 0.24841 0.51431 0.26493 0.51176 0.24520 0.51259 0.25994 0.50573 0.24661 0.50742 0.24559 0.51066 0.24885 0.51238 0.25987 0.50970 0.25146 0.50940 0.24779 0.50822 0.26264 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 O O 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 -0.179121 -0.196723 0.429477 -0.216678 -0.294759 0.320545 0.403682 -0.136188 -0.506804 -0.532426 -0.524098 -0.514400 -0.480527 -0.466873 0.045746 -0.583679 -0.877066 -0.505194 -0.788966 -0.532096 0.177687 0.210302 0.220911 0.241272 0.239359 0.219437 0.209783 0.236997 0.215668 0.225064 0.230832 0.219473 0.216395 0.218992 0.227563 0.219202 0.242255 0.220758 0.243042 0.227472 0.247659 0.246986 0.240488 0.227751 0.238843 0.242813 0.229140 0.00000 3.13682165e-01 -5.62513283e-01 7.79778723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7973 -1.4298 1.9820 2.5706 -174.3446 -123.1478 -125.4803 -14.8862 -7.7040 0.8221 -33.3537 17.8431 15.5106 -14.8862 -7.7040 0.8221 89.1188 -10.8454 -14.5367 -18.3849 -57.2617 78.9609 13.3562 -1.2433 -1.1019 11.9645 -9562.5676 -1404.9026 -639.4223 -427.0799 -257.5108 10.2602 9.0555 -17.4779 3.6542 -1479.7342 -1359.2626 -344.2794 29.5550 18.5270 -0.4016 0 -888.868288 9.526E-9 1.85E-5 -24.7976791,13.2659278,11.5317513,-11.0675569,-5.7277107,0.6112443 C01 [X(C19H26O2)] 0.3136822 -0.5625133 0.7797787 @ 0.000016263 -0.000000989 -0.000005869 -0.000004218 0.000011406 -0.000009717 -0.000004577 0.000009547 0.000012437 0.000019693 0.000016674 0.000014235 -0.000000052 0.000004063 0.000036769 -0.000013819 0.000017406 0.000005031 -0.000006379 -0.000000411 0.000006856 0.000021949 0.000012077 -0.000020519 -0.000010670 -0.000011647 -0.000006471 0.000017811 -0.000016886 0.000004269 0.000015645 -0.000002406 -0.000011350 0.000004220 -0.000013467 -0.000006513 0.000004660 -0.000008107 -0.000008169 -0.000007123 -0.000007022 -0.000016140 -0.000014892 0.000005924 0.000005340 -0.000116598 -0.000019116 0.000058304 0.000004597 -0.000012806 -0.000009105 -0.000009573 -0.000004417 -0.000072222 0.000004479 -0.000018056 0.000011422 -0.000041345 0.000009024 0.000048996 0.000063630 -0.000014502 -0.000051363 -0.000005001 0.000001625 -0.000003763 -0.000004889 0.000004943 -0.000028485 -0.000008669 0.000005742 -0.000000937 0.000003459 -0.000005035 0.000005374 0.000010716 -0.000000066 0.000011256 -0.000002952 0.000006554 0.000006994 0.000000245 -0.000003142 0.000005436 -0.000006766 0.000012043 0.000013083 0.000003215 0.000006417 0.000010112 -0.000006089 0.000008204 -0.000008436 0.000005264 -0.000005996 -0.000013258 -0.000002793 -0.000000137 -0.000012475 0.000008922 -0.000006217 -0.000014664 -0.000004848 0.000003304 -0.000000272 0.000035176 0.000002401 -0.000009042 0.000013990 0.000012292 -0.000001568 0.000008858 0.000005918 0.000006824 -0.000006433 0.000004396 -0.000002500 0.000001624 -0.000007432 0.000017646 0.000007996 0.000001341 0.000021548 -0.000005426 -0.000000426 0.000011570 -0.000002974 0.000001203 -0.000002927 -0.000004867 0.000002528 -0.000010500 -0.000006226 -0.000011560 -0.000002803 0.000012943 0.000007069 0.000008395 0.000011823 -0.000002260 0.000007172 260.20209999999986 AuxInfo=1/0/N:17,19,13,14,12,18,20,9,11,10,16,8,21,7,5,4,15,3,6,2,1/CRV:4.3,13.3,14.3,17.3,20.1,21.1/rA:47O1O1CCCCC3CCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s3;s4;s6s9;s3;s5;s8;s7s13;s1s6;s8;s3;s12s15;s6;s11;s2s16s20;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000224448 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:17,19,13,14,12,18,20,9,11,10,16,8,21,7,5,4,15,3,6,2,1/CRV:4.3,13.3,14.3,17.3,20.1,21.1/rA:47O1O1CCCCC3CCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s3;s4;s6s9;s3;s5;s8;s7s13;s1s6;s8;s3;s12s15;s6;s11;s2s16s20;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28658.inp" -scrdir="/scratch/" chk=000224448-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 000224448 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 16 16 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 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 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 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 (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| 0.000117 0.000026 0.013697 0.004110 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.969800e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.0375876546 262 608 262 78 78 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:17,19,13,14,12,18,20,9,11,10,16,8,21,7,5,4,15,3,6,2,1/CRV:4.3,13.3,14.3,17.3,20.1,21.1/rA:47O1O1CCCCC3CCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s3;s4;s6s9;s3;s5;s8;s7s13;s1s6;s8;s3;s12s15;s6;s11;s2s16s20;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.854393 0.000000 6.842463 4.232279 0.000000 5.345008 5.540358 1.577755 0.000000 3.583529 7.753812 3.955296 2.552944 0.000000 2.497260 8.542661 4.440076 3.013828 1.560891 0.000000 4.936089 6.366391 2.598875 1.542016 1.514374 2.559171 0.000000 7.679642 3.619290 1.569253 2.539893 4.340150 5.260753 2.865891 0.000000 4.596555 6.622555 2.617732 1.568152 2.946660 2.529540 2.588137 3.959992 0.000000 3.096402 8.003033 4.019665 2.625261 2.518728 1.540735 3.009273 5.153784 1.552138 0.000000 7.634993 3.588160 1.559103 2.551131 5.093747 5.430895 3.916338 2.534850 3.167963 4.609954 0.000000 3.692606 8.908663 5.271515 4.015529 1.549523 2.456275 2.678946 5.385492 4.426838 3.813950 6.530262 0.000000 7.423319 4.903472 2.573161 3.035259 3.939247 5.012650 2.532018 1.545976 4.419635 5.357436 3.923900 4.600882 0.000000 6.029342 6.123548 2.927967 2.552897 2.531122 3.713046 1.360282 2.527764 3.786109 4.342110 4.390144 3.090623 1.514576 0.000000 1.253898 9.917446 5.914649 4.424908 2.395936 1.540167 3.796081 6.611651 3.954890 2.627635 6.861386 2.477349 6.246300 4.818057 0.000000 9.191994 2.445119 2.609702 3.953343 5.887359 6.751136 4.397565 1.555218 5.219755 6.552351 2.975653 6.886861 2.551757 3.900517 8.139993 0.000000 7.148194 4.949851 1.554409 2.582635 4.561763 4.728462 3.272327 2.568171 3.015092 4.436970 2.555966 5.732332 3.025632 3.425659 6.260063 3.166855 0.000000 2.493172 10.147897 6.356235 4.928218 2.422504 2.502210 3.875779 6.702760 4.916242 3.836524 7.467911 1.556546 6.068641 4.558217 1.548102 8.238621 6.788202 0.000000 3.238100 8.939366 4.726874 3.657331 2.597284 1.561089 3.118781 5.589075 3.071927 2.564778 5.881976 3.068250 5.126428 3.938306 2.469153 6.950085 4.497925 3.243469 0.000000 9.148457 2.446727 2.606073 3.964164 6.471731 6.879946 5.155359 3.004228 4.632640 6.122881 1.552562 7.826831 4.442790 5.319435 8.342324 2.574691 3.136597 8.879486 7.175324 0.000000 9.766308 1.260475 3.024688 4.423853 6.698667 7.408977 5.278724 2.569240 5.478654 6.898485 2.540688 7.886573 3.924296 5.092929 8.826827 1.526000 3.692246 9.112212 7.726549 1.525861 0.000000 5.521949 5.421537 2.176853 1.116538 2.840545 3.467490 2.134380 2.828561 2.158762 2.906723 2.618493 4.300530 3.550982 3.112981 4.668091 4.193712 3.507167 5.117200 4.449343 4.068547 4.462216 0.000000 3.655485 7.732954 4.235527 2.745438 1.117754 2.139407 2.111146 4.577271 3.183829 2.622784 5.119527 2.147961 4.431426 3.160679 2.637990 6.123014 5.136479 2.678302 3.512946 6.551970 6.776856 2.573212 0.000000 7.627522 3.654041 2.164709 2.656151 4.274405 5.352792 2.978544 1.112046 4.171094 5.195373 2.753655 5.323739 2.156841 2.798333 6.575664 2.164467 3.500552 6.591945 5.966774 3.362684 2.843693 2.492179 4.246450 0.000000 4.917128 6.881053 2.796692 2.199699 3.441853 2.824215 2.973607 4.201518 1.104385 2.168140 3.500329 4.759427 4.506218 3.964910 4.295318 5.329252 2.575765 5.279347 2.759161 4.771488 5.668254 3.074606 3.958064 4.671153 0.000000 5.247614 6.415160 2.879056 2.191762 3.914274 3.483190 3.517503 4.325374 1.106361 2.178167 2.839969 5.431407 5.095314 4.671795 4.780117 5.403629 3.379461 5.835164 4.084056 4.286695 5.348489 2.416879 3.932594 4.455598 1.770896 0.000000 3.174257 8.078221 4.409078 2.939753 2.752431 2.173285 3.382574 5.419160 2.196363 1.108822 4.791435 4.028867 5.749468 4.737317 2.828498 6.833720 5.131355 3.928442 3.516912 6.343071 7.074302 2.785067 2.379151 5.231913 3.087633 2.487506 0.000000 3.012090 8.773926 4.802662 3.569241 3.497699 2.194175 4.027368 6.072904 2.192651 1.106021 5.258140 4.625787 6.301370 5.320397 2.951741 7.396033 4.990731 4.389125 2.794905 6.723915 7.654260 3.897775 3.648084 6.191569 2.459304 2.530683 1.778525 0.000000 7.599672 3.629856 2.186197 2.696193 5.061868 5.540447 4.025945 2.795172 3.448404 4.674865 1.109648 6.502437 4.226176 4.576686 6.846057 3.352631 3.508740 7.389719 6.260345 2.175849 2.829913 2.284449 4.850376 2.550002 4.068778 3.051372 4.597269 5.409439 0.000000 7.381942 4.480727 2.200509 2.829824 5.314410 5.333519 4.326244 3.507898 2.850869 4.287080 1.106285 6.816546 4.756713 5.019752 6.755670 3.993818 2.775493 7.574203 5.733752 2.174956 3.484791 2.975594 5.351845 3.767020 3.100417 2.227929 4.521400 4.730839 1.778622 0.000000 4.545374 8.884140 5.629413 4.466230 2.221048 3.437059 3.079528 5.457923 5.150645 4.645619 6.862048 1.103709 4.612096 3.197930 3.391344 6.914048 6.261859 2.224436 4.143951 8.088727 7.962904 4.572375 2.455950 5.242675 5.586945 6.096296 4.684116 5.543118 6.715791 7.288664 0.000000 4.212652 9.094585 5.409895 4.356412 2.201633 2.853458 2.928196 5.485974 4.751120 4.307581 6.807349 1.105579 4.477032 3.023337 3.031156 6.902692 5.596017 2.208814 2.869157 8.002234 8.026085 4.868015 3.081939 5.623869 4.839521 5.828924 4.753198 5.026230 6.941258 7.101123 1.781479 0.000000 8.146600 5.003749 3.526003 3.956705 4.585233 5.833684 3.326972 2.182554 5.419723 6.266602 4.710900 5.020486 1.109029 2.154525 6.934053 2.807290 4.078397 6.546656 6.025417 5.065339 4.242995 4.270826 4.968092 2.445809 5.584728 6.071229 6.552896 7.259286 4.861297 5.643837 4.792501 4.913178 0.000000 7.867035 5.186504 2.936808 3.629613 4.560058 5.423755 3.179501 2.191569 4.792284 5.810495 4.311256 5.139078 1.111723 2.175408 6.708907 2.742004 2.798026 6.587435 5.216073 4.630778 4.164054 4.351694 5.225356 3.082315 4.618947 5.487612 6.368319 6.643837 4.845853 5.048765 5.275470 4.794904 1.766993 0.000000 6.089407 7.031484 4.022921 3.545339 2.749949 4.006499 2.126587 3.511893 4.646717 4.942667 5.487206 2.705007 2.240962 1.098592 4.838765 4.769304 4.393505 4.254561 4.136712 6.386089 6.059076 4.039629 3.443197 3.703159 4.785733 5.605825 5.325792 5.894978 5.635662 6.107038 2.631674 2.445997 2.481300 2.719000 0.000000 9.476507 3.064852 2.929584 4.371214 6.253638 6.987827 4.739575 2.187836 5.475377 6.858183 3.455209 7.191104 2.755461 4.150540 8.424753 1.110750 2.900758 8.556238 6.938248 2.914703 2.146098 4.845689 6.659808 3.083163 5.357377 5.719670 7.297636 7.617808 4.095681 4.310937 7.314587 7.044869 3.120659 2.477707 4.961584 0.000000 9.834140 2.562391 3.561363 4.727133 6.387928 7.425513 4.942713 2.202686 6.114615 7.349593 3.945452 7.230923 2.817644 4.237904 8.729254 1.104880 4.184280 8.653778 7.677537 3.500595 2.153358 4.848816 6.572522 2.476431 6.288029 6.348401 7.559256 8.259302 4.121193 5.008734 7.096163 7.248539 2.619763 3.088179 4.939679 1.782080 0.000000 8.228555 4.487067 2.216312 3.542999 5.520108 5.790978 4.139611 2.728639 4.100202 5.539759 2.939757 6.600303 3.200630 3.998675 7.311613 2.756337 1.104778 7.751756 5.480972 2.945056 3.288770 4.363975 6.095553 3.777235 3.649110 4.365434 6.208159 6.082689 3.945932 3.299233 7.045303 6.385048 4.107529 2.730655 4.909925 2.166935 3.754362 0.000000 6.666687 5.819623 2.209188 2.729741 4.092799 4.241205 2.903957 2.946359 3.120476 4.292317 3.514575 5.063512 2.821699 2.930170 5.720753 3.750720 1.104786 6.144931 3.761427 4.196959 4.572119 3.797029 4.865172 3.882602 2.529953 3.787047 5.109588 4.849735 4.347536 3.725176 5.654131 4.763818 3.899167 2.431367 3.736880 3.405653 4.629070 1.781235 0.000000 7.074077 5.491821 2.209575 2.968764 4.980150 4.814410 3.898720 3.525674 2.830743 4.271997 2.707622 6.237903 4.098093 4.320158 6.342750 4.058631 1.104481 7.099311 4.519738 3.335271 4.266320 3.857313 5.520124 4.343580 2.192756 2.973218 5.026360 4.603043 3.723114 2.470427 6.890279 6.137406 5.163875 3.880970 5.277016 3.789687 5.129124 1.775809 1.785975 0.000000 2.804438 10.462050 6.882166 5.400599 2.968660 3.231966 4.434459 7.151382 5.463803 4.316400 7.874904 2.217803 6.614182 5.135741 2.159829 8.696118 7.507331 1.107563 4.237500 9.311900 9.503824 5.365586 2.801771 6.872925 5.994935 6.274132 4.120062 4.898535 7.643957 8.011724 2.434786 3.083193 6.991781 7.262839 4.838967 9.131098 9.045597 8.475499 6.961812 7.834333 0.000000 2.834981 11.067540 7.219045 5.855779 3.367758 3.272278 4.728874 7.547998 5.773867 4.682089 8.404423 2.252913 6.769793 5.260502 2.194641 9.054967 7.490459 1.104720 3.595571 9.785553 10.006077 6.144646 3.762269 7.518292 5.989333 6.728470 4.887680 5.082799 8.398154 8.490106 2.845976 2.460340 7.221161 7.173335 4.804310 9.286326 9.455237 8.423371 6.738204 7.789092 1.771522 0.000000 4.283134 8.133268 3.966013 3.198620 2.820066 2.211066 2.760628 4.830578 2.798754 2.891098 5.208741 3.483453 4.369136 3.400365 3.437552 6.085526 3.517736 4.055837 1.103803 6.375599 6.897268 4.172204 3.810251 5.370353 2.237553 3.826229 3.907585 3.236847 5.731283 5.120644 4.451198 3.143845 5.339366 4.314234 3.749687 5.970117 6.850234 4.446644 2.704552 3.603785 5.034507 4.464756 0.000000 3.418968 9.623388 5.491101 4.458142 2.922937 2.227748 3.587301 6.136731 4.103185 3.532967 6.768568 2.803479 5.414537 4.137344 2.605499 7.495477 5.228120 2.931381 1.104953 8.012392 8.422781 5.227483 3.909645 6.514185 3.803810 5.148368 4.367187 3.784885 7.131383 6.719464 3.861799 2.314785 6.195887 5.452014 4.042012 7.444155 8.122888 6.125623 4.349740 5.379453 4.025186 2.979578 1.778555 0.000000 3.179109 9.584691 5.357921 4.338603 3.543449 2.194294 4.082522 6.405261 3.383770 2.751017 6.345760 4.046562 6.077207 4.975849 2.829229 7.706525 4.993135 3.908535 1.104483 7.637287 8.357009 5.108562 4.318483 6.812609 2.930838 4.222710 3.747882 2.522405 6.772501 6.011310 5.142004 3.884996 7.028149 6.102078 5.230502 7.646273 8.512916 5.979465 4.342871 4.775221 4.852459 4.145348 1.797540 1.783619 0.000000 9.775260 2.566119 3.562012 4.750572 7.277256 7.627491 6.047606 3.986590 5.275684 6.713232 2.208148 8.686594 5.477214 6.309720 9.050422 3.501865 4.144800 9.660622 8.019529 1.103779 2.154167 4.679775 7.239531 4.151672 5.495447 4.728360 6.821081 7.247239 2.495269 2.537722 8.936505 8.940936 6.042255 5.720467 7.383115 3.903278 4.287568 3.980643 5.227152 4.169332 10.024862 10.606196 7.279060 8.910797 8.412142 0.000000 9.399269 3.080071 2.896463 4.352305 6.826524 7.092356 5.482917 3.445553 4.832203 6.378738 2.187466 8.146280 4.675044 5.589454 8.607402 2.904306 2.832299 9.200631 7.152162 1.109378 2.149320 4.701823 7.064349 4.075482 4.714986 4.540356 6.767311 6.872406 3.091166 2.487511 8.503820 8.189600 5.384848 4.601299 6.633576 2.809439 3.900862 2.396476 3.903354 2.884802 9.743656 10.033662 6.260097 7.979371 7.537431 1.785291 0.000000 C19H26O2 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 0 260.20209999999986 AuxInfo=1/0/N:17,19,13,14,12,18,20,9,11,10,16,8,21,7,5,4,15,3,6,2,1/CRV:4.3,13.3,14.3,17.3,20.1,21.1/rA:47O1O1CCCCC3CCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s3;s4;s6s9;s3;s5;s8;s7s13;s1s6;s8;s3;s12s15;s6;s11;s2s16s20;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8072263 0.1673564 0.1526365 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= 15931 NPrTT= 79920 LenC2= 14383 LenP2D= 46523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.53D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -888.400654322418 -888.564082156203 -0.163427833785 -888.721479163594 -0.157397007391 -887.593892707644 1.127586455950 -888.746783501841 -1.152890794197 -888.866935432775 -0.120151930933 -888.867561685409 -0.000626252634 -888.867811285796 -0.000249600387 -888.867840989870 -0.000029704074 -888.867844655432 -0.000003665562 -888.868300897831 -0.000456242399 -888.868301511444 -0.000000613613 -888.868301259512 0.000000251932 -888.868301878104 -0.000000618591 -888.868301890262 -0.000000012159 -888.868301892156 -0.000000001894 -888.868301892427 -0.000000000271 -888.868301892419 0.000000000008 -888.868301892 18 8.842265304891e+02 -5.616919906474e+03 2.068787486438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631094. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 2.39D+02 6.38D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 5.80D+01 1.97D+00. 141 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 8.46D-02 2.30D-02. 141 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 4.14D-05 3.69D-04. 67 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.42D-09 3.29D-06. 5 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.07D-13 4.08D-08. 1 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.96D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 637 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.651 6.826 190.330 0.900 2.813 152.237 357.714 35.380 346.305 -0.858 14.724 290.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5908.900S Sat Dec 2 10:46:24 2017 -18.75835 -18.75313 -9.98673 -9.98662 -9.92347 -9.92043 -9.91509 -9.91484 -9.91353 -9.91057 -9.90959 -9.90662 -9.90658 -9.90606 -9.90537 -9.90438 -9.90047 -9.89976 -9.89942 -9.89628 -9.89130 -0.95342 -0.94725 -0.80043 -0.78079 -0.73210 -0.72572 -0.70271 -0.68467 -0.66728 -0.65071 -0.62750 -0.61733 -0.59983 -0.57993 -0.56161 -0.54109 -0.52421 -0.50008 -0.47042 -0.46626 -0.45165 -0.44336 -0.43110 -0.42905 -0.42132 -0.41245 -0.40206 -0.39913 -0.39517 -0.38509 -0.37657 -0.37423 -0.36572 -0.36294 -0.35526 -0.35330 -0.34649 -0.34294 -0.34076 -0.33864 -0.33417 -0.33107 -0.32161 -0.31351 -0.31004 -0.30845 -0.30519 -0.29857 -0.29257 -0.28916 -0.28146 -0.27949 -0.25992 -0.25777 -0.21132 -0.19560 -0.19396 -0.06618 -0.06443 -0.02140 0.05905 0.06784 0.07187 0.08152 0.08428 0.08832 0.09194 0.09554 0.10545 0.11031 0.11374 0.11632 0.11840 0.12097 0.12336 0.12717 0.13158 0.13553 0.13885 0.14496 0.14941 0.15378 0.15585 0.16239 0.16452 0.16827 0.17303 0.17415 0.18024 0.18533 0.19514 0.19830 0.19997 0.20562 0.20601 0.21232 0.21667 0.22133 0.22506 0.23146 0.23820 0.23968 0.24407 0.24638 0.25932 0.26608 0.26842 0.28072 0.28789 0.28989 0.29909 0.30350 0.31226 0.31404 0.32620 0.32884 0.33434 0.34081 0.34532 0.34913 0.35771 0.36141 0.36930 0.37202 0.37256 0.39079 0.39369 0.40701 0.41010 0.41288 0.42360 0.42535 0.43996 0.44398 0.44560 0.45655 0.45959 0.46341 0.47070 0.47383 0.48918 0.49866 0.50649 0.50945 0.51268 0.52389 0.53186 0.55233 0.55664 0.55913 0.57166 0.57462 0.58191 0.59354 0.59951 0.61985 0.63040 0.63907 0.66107 0.68504 0.69006 0.71681 0.73711 0.73952 0.75701 0.76580 0.78538 0.81692 0.84874 0.85788 0.87050 0.87480 0.88052 0.89353 0.89844 0.92251 0.93378 0.94912 0.95861 0.96279 0.97887 0.98835 0.99681 1.00771 1.01242 1.02739 1.03964 1.05337 1.06649 1.07591 1.08621 1.09006 1.10792 1.11199 1.12784 1.13477 1.14436 1.14811 1.16682 1.17403 1.18129 1.20261 1.21044 1.23155 1.27931 1.28824 1.29895 1.31453 1.33403 1.34367 1.36200 1.40756 1.44174 1.44994 1.49275 1.51119 1.53449 1.61886 1.66343 1.71242 22.38462 22.47189 22.51696 22.56879 22.57894 22.59238 22.60798 22.63315 22.64077 22.65027 22.66261 22.67386 22.68255 22.69161 22.69844 22.71881 22.73274 22.76483 22.77657 41.53725 41.55188 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 O O 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 -0.179128 -0.196717 0.429533 -0.216647 -0.294712 0.320436 0.403652 -0.136227 -0.506885 -0.532372 -0.524102 -0.514380 -0.480543 -0.466872 0.045792 -0.583698 -0.877098 -0.505219 -0.788947 -0.532092 0.177680 0.210296 0.220901 0.241283 0.239376 0.219452 0.209778 0.237000 0.215659 0.225067 0.230830 0.219468 0.216400 0.219006 0.227566 0.219212 0.242260 0.220765 0.243048 0.227480 0.247662 0.246991 0.240496 0.227750 0.238846 0.242815 0.229139 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 O O C C C C C C C C C C C C C C C C C C C -0.179128 -0.196717 0.429533 -0.006351 -0.073811 0.320436 0.403652 0.105057 -0.048057 -0.085594 -0.083375 -0.064082 -0.045137 -0.239306 0.045792 -0.122226 -0.185805 -0.010567 -0.081855 -0.060138 0.177680 0.00000 -3.15655965e-01 5.72599767e-01 7.71629590e-01 2.45651089e+02 6.82634263e+00 1.90329912e+02 8.99638772e-01 2.81263643e+00 1.52237197e+02 -9.1205 0.0007 0.0009 0.0010 5.9008 9.2697 36.1152 51.3160 65.9905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0154 51.3069 65.9884 107.1141 125.3460 142.8354 149.9531 170.5864 187.0575 216.8153 226.3122 235.9141 256.1450 265.6594 280.8916 289.3896 304.2065 327.0769 355.1169 376.5155 391.6694 407.9936 422.3105 425.0640 473.0133 496.8813 510.9723 519.8768 541.1952 547.8485 580.2236 584.5333 609.8474 665.6369 688.0789 713.1248 726.6537 759.6655 803.7529 814.5227 822.6508 827.4608 846.9302 854.9866 888.3120 910.1158 924.9713 936.0578 946.5231 959.5035 974.9062 977.6061 986.3057 1010.8994 1013.6527 1017.8939 1033.2450 1051.0574 1054.3511 1074.6806 1092.4097 1094.9221 1103.8371 1128.1719 1137.3532 1139.9616 1144.4149 1154.3156 1172.7483 1187.6021 1188.6820 1205.4088 1225.0518 1228.8949 1241.4569 1253.2329 1255.3077 1260.3854 1264.9926 1277.2188 1287.4008 1293.7384 1296.5397 1300.8260 1320.1572 1321.7751 1332.9755 1333.3546 1342.5418 1348.7529 1355.3478 1366.2896 1379.4612 1388.5047 1429.3947 1437.9101 1445.4806 1461.1490 1461.7466 1463.6169 1468.3010 1472.0582 1482.1937 1487.1760 1493.2389 1494.9988 1634.2175 1655.0651 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