Gaussian 09 GINC-KIMIK2031 CBGUSER 000214021 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2634999999998 1 1 AuxInfo=1/0/N:9,10,24,25,22,23,20,21,16,17,18,19,4,5,6,7,14,15,8,2,3,12,13,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,22.3,23.3,24.3,25.4/rA:51N4CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s1;s8;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-395.inp" -scrdir="/scratch/" chk=000214021.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 000214021 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 2 3 9 10 4 6 26 5 7 27 5 28 29 30 31 8 32 33 8 34 35 11 36 37 38 39 40 41 12 13 14 16 15 17 18 20 19 21 22 42 23 43 19 44 45 24 46 25 47 24 48 25 49 50 51 1.5585 1.5586 1.5146 1.5084 1.5459 1.5354 1.1129 1.5459 1.5354 1.1129 1.5428 1.104 1.1099 1.1099 1.104 1.5099 1.1193 1.1104 1.5099 1.1104 1.1193 1.3477 1.1056 1.1058 1.1056 1.1057 1.1079 1.1057 1.4813 1.4813 1.4095 1.4044 1.4096 1.4044 1.4686 1.4086 1.4686 1.4086 1.3942 1.0883 1.3942 1.0883 1.3426 1.0968 1.0968 1.3937 1.0911 1.3937 1.0911 1.4011 1.0901 1.4012 1.0901 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 28 3 3 3 4 4 30 2 2 2 8 8 32 3 3 3 8 8 34 6 6 7 1 1 1 36 36 37 1 1 1 39 39 40 8 8 12 11 11 14 11 11 15 12 12 18 13 13 19 12 12 22 13 13 23 14 14 19 15 15 18 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 9 10 9 10 10 4 6 26 6 26 26 5 7 27 7 27 27 5 28 29 28 29 29 4 30 31 30 31 31 8 32 33 32 33 33 8 34 35 34 35 35 7 11 11 36 37 38 37 38 38 39 40 41 40 41 41 12 13 13 14 16 16 15 17 17 18 20 20 19 21 21 22 42 42 23 43 43 19 44 44 18 45 45 24 46 46 25 47 47 24 48 48 25 49 49 22 50 50 23 51 51 100.0223 111.0499 113.9006 111.0505 113.9013 106.9348 102.5555 108.9366 109.9518 110.8356 112.925 111.2453 102.5554 108.9376 109.9522 110.8347 112.9245 111.2454 105.8698 112.1357 110.7211 112.0378 110.8668 105.3153 105.8695 110.7207 112.1359 110.8671 112.0381 105.3152 113.3472 108.0505 111.5598 109.918 109.8705 103.6265 113.3471 111.56 108.0501 109.8691 109.9193 103.6272 117.0967 121.4511 121.4522 111.4296 112.2943 111.4295 106.9789 107.4461 106.9789 111.3044 112.416 111.3046 106.9035 107.7375 106.9038 123.5679 123.5664 112.8493 119.7173 120.0535 120.216 119.7149 120.0557 120.2162 122.2892 118.9221 118.7887 122.2908 118.9215 118.7877 120.1538 119.86 119.9718 120.1542 119.859 119.9724 126.2584 114.2726 119.4217 126.2597 114.2719 119.4211 120.5671 119.7 119.7218 120.5674 119.6999 119.7216 119.9566 120.1674 119.8742 119.9563 120.1677 119.8742 120.1688 119.9664 119.8626 120.1688 119.9665 119.8625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 1 1 1 6 6 6 26 26 26 1 1 1 4 4 4 26 26 26 1 1 1 7 7 7 27 27 27 1 1 1 5 5 5 27 27 27 2 2 2 28 28 28 29 29 29 2 2 32 32 33 33 3 3 34 34 35 35 6 6 7 7 8 8 13 13 8 8 12 12 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 19 12 12 42 42 13 13 43 43 14 14 44 44 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 4 6 26 4 6 26 4 6 26 5 7 27 5 7 27 5 7 27 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 5 28 29 5 28 29 5 28 29 8 32 33 8 32 33 8 32 33 4 30 31 4 30 31 4 30 31 8 34 35 8 34 35 8 34 35 3 30 31 3 30 31 3 30 31 7 11 7 11 7 11 6 11 6 11 6 11 12 13 12 13 14 16 14 16 15 17 15 17 18 20 18 20 22 42 22 42 19 21 19 21 23 43 23 43 19 44 19 44 24 46 24 46 18 45 18 45 25 47 25 47 24 48 24 48 25 49 25 49 15 45 15 45 22 50 22 50 23 51 23 51 20 50 20 50 21 51 21 51 -45.4557 72.0387 -165.8136 71.8575 -170.6481 -48.5004 -167.3496 -49.8552 72.2926 45.4561 -72.0376 165.8136 -71.8566 170.6496 48.5008 167.3495 49.8557 -72.2931 -175.18 -55.1814 64.8172 -64.819 55.1796 175.1782 60.0011 179.9997 -60.0017 -62.9653 56.9328 176.8314 -176.8312 -56.9331 62.9655 60.1012 179.9992 -60.1021 28.4348 -94.0291 148.6644 -87.7005 149.8355 32.529 146.7136 24.2496 -93.0569 -54.5601 -176.6288 70.0931 57.5555 -64.5132 -177.7913 -175.9224 62.0089 -51.2691 -28.4355 -148.6649 94.0288 87.7006 -32.5288 -149.8351 -146.7145 93.0561 -24.2502 54.5571 -70.0943 176.627 -57.5585 177.7901 64.5114 175.9206 51.2692 -62.0095 0.0006 120.1344 -122.5261 122.5269 -117.3393 0.0003 -120.1338 0.0 117.3396 33.5461 -146.5155 154.5682 -25.4934 -92.0159 87.9225 -33.5446 146.517 92.0165 -87.9219 -154.5669 25.4947 0.8231 179.2421 -179.2412 -0.8221 112.6725 -68.6436 -65.898 112.7859 -112.6753 68.6425 65.8953 -112.7869 0.1286 -179.8428 -178.5531 1.4755 -179.4383 -0.819 -0.7609 177.8583 -0.126 179.8451 178.5541 -1.4748 179.4375 0.8184 0.7619 -177.8571 38.5901 -143.9446 -141.4385 36.0269 -1.2583 179.958 178.7693 -0.0145 -38.5901 143.9442 141.4388 -36.027 1.2568 -179.9603 -178.7711 0.0118 -0.1969 179.319 -178.8146 0.7013 0.1951 -179.3208 178.8127 -0.7033 -0.0013 177.3464 -177.3485 -0.0008 0.3192 -179.1371 179.1027 -0.3536 -0.3185 179.1372 -179.1011 0.3545 0.4191 179.876 -179.0982 0.3586 -0.4182 -179.8745 179.0992 -0.3571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20503 NPrTT= 103888 LenC2= 18396 LenP2D= 58133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.60D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00231 0.00273 0.00374 0.00988 0.01128 0.01273 0.01363 0.01567 0.01653 0.01739 0.01781 0.01833 0.02055 0.02057 0.02068 0.02073 0.02080 0.02092 0.02099 0.02100 0.02112 0.02116 0.02120 0.02122 0.02138 0.02140 0.02178 0.02386 0.02787 0.02833 0.02885 0.03237 0.03558 0.03570 0.04209 0.04275 0.04514 0.04828 0.04947 0.05202 0.05577 0.05588 0.05645 0.05652 0.05710 0.05753 0.05852 0.06124 0.06691 0.07124 0.07167 0.07261 0.08250 0.09006 0.09292 0.09403 0.09529 0.09799 0.10290 0.10784 0.14066 0.15468 0.15850 0.15890 0.15982 0.15991 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16078 0.16112 0.16425 0.16757 0.18917 0.19777 0.20284 0.21997 0.21999 0.22496 0.22581 0.23293 0.23527 0.24243 0.24577 0.24650 0.24794 0.24882 0.25932 0.26441 0.26541 0.27332 0.28436 0.29083 0.29351 0.30820 0.31182 0.31649 0.31758 0.31840 0.32295 0.32376 0.32590 0.32615 0.32650 0.32680 0.33028 0.33063 0.33065 0.33068 0.33195 0.33242 0.33249 0.33344 0.33589 0.33747 0.34044 0.34067 0.34253 0.34675 0.34679 0.34681 0.34683 0.34796 0.34798 0.34964 0.35011 0.35866 0.39309 0.40881 0.41293 0.41315 0.43827 0.43981 0.44935 0.45373 0.45831 0.45862 0.46412 0.47972 0.54755 0.57047 RFO step: Lambda=-1.25042042D-07. 1 2 0.00157599 0.00000099 0.00000163 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 2.96627 2.96632 2.88245 2.87045 2.93409 2.92651 2.08608 2.93457 2.92624 2.08605 2.96413 2.08346 2.08098 2.08111 2.08344 2.88872 2.08605 2.09375 2.88844 2.09386 2.08610 2.59830 2.08118 2.07121 2.08126 2.08163 2.06812 2.08162 2.83032 2.83039 2.70959 2.68283 2.70961 2.68290 2.77635 2.69663 2.77669 2.69640 2.66535 2.07175 2.66541 2.07178 2.60026 2.07652 2.07657 2.65856 2.07159 2.65855 2.07154 2.67599 2.06901 2.67602 2.06903 2.06879 2.06880 1.73505 1.93195 1.99891 1.93221 2.00025 1.86507 1.78440 1.91613 1.87532 1.94154 1.99331 1.94432 1.78406 1.91627 1.87563 1.94046 1.99379 1.94480 1.83968 1.95240 1.90757 1.95365 1.93800 1.87317 1.84032 1.90727 1.95264 1.93759 1.95352 1.87311 1.94339 1.86347 1.92885 1.92360 1.96235 1.83669 1.94397 1.92924 1.86339 1.96211 1.92313 1.83646 1.99832 2.13943 2.14032 1.89889 1.92765 1.89846 1.91138 1.91551 1.91185 1.89621 1.94055 1.89662 1.90916 1.91218 1.90892 2.12917 2.13053 2.02344 2.10267 2.09652 2.08352 2.10115 2.09804 2.08350 2.16050 2.06604 2.05660 2.16111 2.06618 2.05584 2.11672 2.07465 2.09174 2.11654 2.07479 2.09178 2.23704 2.00600 2.03230 2.23717 2.00585 2.03213 2.12191 2.07197 2.08879 2.12183 2.07187 2.08896 2.08702 2.09658 2.09957 2.08713 2.09649 2.09954 2.08929 2.09535 2.09848 2.08928 2.09548 2.09836 -0.82827 1.23411 -2.93194 1.20453 -3.01627 -0.89913 -2.96898 -0.90659 1.21054 0.82758 -1.23345 2.93175 -1.20503 3.01713 0.89914 2.96732 0.90630 -1.21169 -3.05296 -0.95453 1.14421 -1.14623 0.95220 3.05093 1.04292 3.14135 -1.04310 -1.09972 1.00220 3.10408 -3.08932 -0.98740 1.11448 1.04647 -3.13480 -1.03293 0.51740 -1.60975 2.60147 -1.52683 2.62921 0.55724 2.53703 0.40988 -1.66208 -1.04302 3.13972 1.15109 0.91924 -1.18121 3.11335 -3.11817 1.06457 -0.92406 -0.51625 -2.60004 1.61130 1.52748 -0.55631 -2.62816 -2.53626 1.66314 -0.40871 1.04199 -1.15253 -3.14103 -0.91934 -3.11386 1.18081 3.11792 0.92340 -1.06511 -0.00068 2.06288 -2.12766 2.12566 -2.09396 -0.00131 -2.06443 -0.00087 2.09177 0.76534 -2.27023 2.82998 -0.20560 -1.41007 1.83754 -0.76497 2.27054 1.41123 -1.83645 -2.82956 0.20595 -0.06596 3.08581 -3.09295 0.05882 2.03823 -1.07004 -1.11296 2.06196 -2.03620 1.07120 1.11499 -2.06079 0.10745 -3.04460 -3.06723 0.06391 3.08138 -0.07386 -0.02725 3.10070 -0.11089 3.04295 3.06460 -0.06474 -3.07976 0.07562 0.02799 -3.09981 0.50508 -2.77687 -2.62611 0.37513 -0.05729 3.11881 3.07448 -0.03261 -0.50580 2.77785 2.62362 -0.37591 0.05761 -3.11886 -3.07249 0.03423 -0.01858 3.13009 3.13679 0.00228 0.01846 -3.13024 -3.13705 -0.00257 0.00188 2.99959 -2.99756 0.00015 0.01221 -3.11692 3.11897 -0.01016 -0.01190 3.11713 -3.11828 0.01074 0.02627 -3.12781 -3.12242 0.00669 -0.02668 3.12750 3.12204 -0.00697 0.00001 0.00004 0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00004 0.00003 -0.00005 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00006 -0.00001 0.00006 -0.00001 0.00006 0.00001 0.00002 0.00004 0.00000 0.00004 0.00000 -0.00006 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00009 -0.00007 -0.00003 0.00001 -0.00005 0.00005 -0.00010 -0.00021 -0.00016 0.00022 -0.00001 0.00021 0.00000 -0.00020 -0.00014 0.00014 -0.00003 0.00019 0.00011 -0.00005 0.00008 -0.00005 -0.00023 0.00013 0.00006 0.00010 -0.00007 -0.00022 -0.00002 0.00014 -0.00024 0.00007 0.00004 -0.00023 0.00022 0.00015 -0.00032 -0.00002 0.00019 0.00027 -0.00027 0.00018 0.00037 -0.00005 -0.00035 -0.00012 -0.00003 -0.00010 0.00014 -0.00001 0.00011 -0.00007 -0.00008 -0.00009 0.00006 0.00002 0.00015 0.00024 -0.00007 -0.00016 -0.00038 0.00032 0.00006 -0.00038 0.00026 0.00010 -0.00012 -0.00001 0.00013 -0.00013 -0.00002 0.00014 -0.00006 0.00005 0.00001 -0.00008 0.00006 0.00003 0.00011 0.00001 -0.00014 0.00011 0.00000 -0.00013 -0.00004 0.00008 -0.00004 -0.00006 0.00010 -0.00004 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00003 0.00002 -0.00006 0.00004 0.00004 -0.00006 0.00003 0.00009 0.00019 0.00022 0.00011 0.00022 0.00024 0.00010 0.00020 0.00023 -0.00021 -0.00028 -0.00030 -0.00018 -0.00025 -0.00027 -0.00021 -0.00029 -0.00031 -0.00037 -0.00029 -0.00024 -0.00030 -0.00021 -0.00016 -0.00032 -0.00023 -0.00018 -0.00129 -0.00130 -0.00122 -0.00135 -0.00136 -0.00128 -0.00136 -0.00138 -0.00130 0.00013 0.00015 -0.00003 0.00034 0.00035 0.00017 -0.00013 -0.00012 -0.00029 -0.00001 0.00036 0.00013 -0.00014 0.00024 0.00000 0.00020 0.00058 0.00034 0.00032 0.00049 0.00029 0.00014 0.00032 0.00012 0.00050 0.00067 0.00047 0.00011 0.00001 -0.00029 0.00014 0.00005 -0.00025 -0.00008 -0.00018 -0.00048 -0.00026 -0.00023 -0.00021 -0.00028 -0.00024 -0.00022 -0.00031 -0.00027 -0.00025 0.00035 0.00062 0.00014 0.00042 0.00032 0.00059 -0.00038 -0.00064 -0.00045 -0.00071 -0.00024 -0.00050 0.00000 -0.00060 0.00026 -0.00034 -0.00176 -0.00159 -0.00119 -0.00102 0.00180 0.00120 0.00123 0.00063 0.00069 0.00041 0.00052 0.00024 -0.00039 -0.00011 -0.00021 0.00007 -0.00073 -0.00055 -0.00015 0.00003 0.00052 0.00023 -0.00008 -0.00037 -0.00037 -0.00060 -0.00009 -0.00032 -0.00015 -0.00004 -0.00042 -0.00031 0.00033 0.00056 0.00015 0.00038 0.00006 0.00003 0.00023 0.00020 0.00008 0.00009 -0.00020 -0.00019 0.00003 -0.00002 0.00033 0.00027 0.00004 -0.00019 0.00027 0.00004 0.00003 0.00006 -0.00008 -0.00005 -0.00011 -0.00002 -0.00008 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00006 -0.00003 0.00012 0.00003 2.96647 2.96668 2.88265 2.87054 2.93402 2.92643 2.08610 2.93444 2.92616 2.08608 2.96429 2.08345 2.08099 2.08114 2.08342 2.88874 2.08601 2.09371 2.88837 2.09380 2.08608 2.59829 2.08117 2.07118 2.08126 2.08161 2.06812 2.08161 2.83034 2.83033 2.70965 2.68270 2.70967 2.68273 2.77628 2.69656 2.77662 2.69633 2.66541 2.07173 2.66547 2.07177 2.60032 2.07654 2.07658 2.65859 2.07159 2.65860 2.07154 2.67593 2.06900 2.67595 2.06903 2.06879 2.06880 1.73514 1.93188 1.99887 1.93222 2.00020 1.86512 1.78429 1.91591 1.87516 1.94176 1.99331 1.94453 1.78406 1.91606 1.87549 1.94060 1.99376 1.94499 1.83979 1.95235 1.90765 1.95360 1.93778 1.87330 1.84037 1.90737 1.95257 1.93737 1.95350 1.87325 1.94315 1.86354 1.92889 1.92337 1.96256 1.83685 1.94364 1.92922 1.86357 1.96237 1.92286 1.83664 1.99869 2.13938 2.13997 1.89878 1.92762 1.89835 1.91152 1.91550 1.91196 1.89614 1.94047 1.89652 1.90923 1.91220 1.90907 2.12941 2.13046 2.02328 2.10229 2.09684 2.08357 2.10077 2.09830 2.08360 2.16038 2.06603 2.05673 2.16098 2.06616 2.05598 2.11666 2.07470 2.09174 2.11645 2.07485 2.09181 2.23714 2.00601 2.03216 2.23728 2.00585 2.03200 2.12187 2.07205 2.08875 2.12177 2.07197 2.08893 2.08704 2.09653 2.09960 2.08716 2.09643 2.09957 2.08931 2.09530 2.09851 2.08931 2.09542 2.09838 -0.82819 1.23430 -2.93172 1.20464 -3.01605 -0.89889 -2.96888 -0.90639 1.21077 0.82737 -1.23373 2.93144 -1.20521 3.01688 0.89887 2.96711 0.90601 -1.21200 -3.05333 -0.95482 1.14397 -1.14653 0.95198 3.05077 1.04260 3.14111 -1.04328 -1.10100 1.00090 3.10286 -3.09066 -0.98876 1.11319 1.04510 -3.13618 -1.03422 0.51753 -1.60960 2.60144 -1.52649 2.62956 0.55741 2.53690 0.40977 -1.66238 -1.04303 3.14008 1.15122 0.91910 -1.18097 3.11335 -3.11797 1.06514 -0.92372 -0.51593 -2.59954 1.61159 1.52763 -0.55599 -2.62804 -2.53576 1.66381 -0.40824 1.04210 -1.15251 -3.14132 -0.91920 -3.11382 1.18056 3.11784 0.92322 -1.06559 -0.00094 2.06266 -2.12786 2.12538 -2.09420 -0.00154 -2.06474 -0.00114 2.09152 0.76569 -2.26961 2.83012 -0.20518 -1.40976 1.83813 -0.76535 2.26990 1.41078 -1.83716 -2.82980 0.20545 -0.06596 3.08521 -3.09269 0.05848 2.03646 -1.07163 -1.11415 2.06094 -2.03441 1.07241 1.11622 -2.06016 0.10814 -3.04419 -3.06670 0.06415 3.08099 -0.07397 -0.02746 3.10076 -0.11163 3.04239 3.06445 -0.06471 -3.07924 0.07585 0.02791 -3.10018 0.50471 -2.77747 -2.62620 0.37480 -0.05744 3.11877 3.07406 -0.03292 -0.50547 2.77842 2.62377 -0.37553 0.05767 -3.11883 -3.07226 0.03443 -0.01849 3.13019 3.13659 0.00209 0.01850 -3.13027 -3.13672 -0.00230 0.00192 2.99940 -2.99729 0.00020 0.01224 -3.11685 3.11889 -0.01020 -0.01201 3.11711 -3.11837 0.01076 0.02627 -3.12784 -3.12242 0.00665 -0.02662 3.12746 3.12216 -0.00694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.007953 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.930913e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 2 3 9 10 4 6 26 5 7 27 5 28 29 30 31 8 32 33 8 34 35 11 36 37 38 39 40 41 12 13 14 16 15 17 18 20 19 21 22 42 23 43 19 44 45 24 46 25 47 24 48 25 49 50 51 1.5697 1.5697 1.5253 1.519 1.5527 1.5486 1.1039 1.5529 1.5485 1.1039 1.5685 1.1025 1.1012 1.1013 1.1025 1.5286 1.1039 1.108 1.5285 1.108 1.1039 1.375 1.1013 1.096 1.1014 1.1015 1.0944 1.1015 1.4977 1.4978 1.4339 1.4197 1.4339 1.4197 1.4692 1.427 1.4694 1.4269 1.4104 1.0963 1.4105 1.0963 1.376 1.0988 1.0989 1.4068 1.0962 1.4068 1.0962 1.4161 1.0949 1.4161 1.0949 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 28 3 3 3 4 4 30 2 2 2 8 8 32 3 3 3 8 8 34 6 6 7 1 1 1 36 36 37 1 1 1 39 39 40 8 8 12 11 11 14 11 11 15 12 12 18 13 13 19 12 12 22 13 13 23 14 14 19 15 15 18 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 9 10 9 10 10 4 6 26 6 26 26 5 7 27 7 27 27 5 28 29 28 29 29 4 30 31 30 31 31 8 32 33 32 33 33 8 34 35 34 35 35 7 11 11 36 37 38 37 38 38 39 40 41 40 41 41 12 13 13 14 16 16 15 17 17 18 20 20 19 21 21 22 42 42 23 43 43 19 44 44 18 45 45 24 46 46 25 47 47 24 48 48 25 49 49 22 50 50 23 51 51 99.4108 110.6928 114.529 110.7077 114.6059 106.8607 102.2384 109.786 107.4479 111.2421 114.2085 111.4013 102.219 109.794 107.4655 111.1803 114.2357 111.4288 105.4058 111.8641 109.2957 111.9357 111.0394 107.3247 105.4423 109.2787 111.8781 111.0159 111.9285 107.3213 111.348 106.7688 110.5151 110.2141 112.4342 105.2347 111.3811 110.5375 106.7642 112.4204 110.1872 105.2216 114.4951 122.5802 122.6312 108.7986 110.4464 108.7735 109.5137 109.7505 109.541 108.645 111.1854 108.6681 109.387 109.5597 109.3728 121.9926 122.0703 115.9348 120.4743 120.1218 119.3767 120.387 120.2086 119.3758 123.7873 118.3753 117.8348 123.8222 118.3835 117.7907 121.279 118.8687 119.8477 121.2685 118.8768 119.85 128.1727 114.9354 116.4424 128.1804 114.9269 116.4323 121.5765 118.7152 119.6789 121.5719 118.7094 119.6888 119.5772 120.1252 120.2963 119.5837 120.1202 120.2949 119.7075 120.0548 120.2338 119.7067 120.0624 120.2269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 1 1 1 6 6 6 26 26 26 1 1 1 4 4 4 26 26 26 1 1 1 7 7 7 27 27 27 1 1 1 5 5 5 27 27 27 2 2 2 28 28 28 29 29 29 2 2 32 32 33 33 3 3 34 34 35 35 6 6 7 7 8 8 13 13 8 8 12 12 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 19 12 12 42 42 13 13 43 43 14 14 44 44 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 4 6 26 4 6 26 4 6 26 5 7 27 5 7 27 5 7 27 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 5 28 29 5 28 29 5 28 29 8 32 33 8 32 33 8 32 33 4 30 31 4 30 31 4 30 31 8 34 35 8 34 35 8 34 35 3 30 31 3 30 31 3 30 31 7 11 7 11 7 11 6 11 6 11 6 11 12 13 12 13 14 16 14 16 15 17 15 17 18 20 18 20 22 42 22 42 19 21 19 21 23 43 23 43 19 44 19 44 24 46 24 46 18 45 18 45 25 47 25 47 24 48 24 48 25 49 25 49 15 45 15 45 22 50 22 50 23 51 23 51 20 50 20 50 21 51 21 -47.4566 70.7095 -167.9876 69.0145 -172.8195 -51.5166 -170.1101 -51.9441 69.3589 47.4166 -70.6716 167.9767 -69.0431 172.8687 51.517 170.0152 51.927 -69.4248 -174.9215 -54.6906 65.5582 -65.6742 54.5568 174.8055 59.7548 179.9858 -59.7655 -63.0091 57.4219 177.8504 -177.0048 -56.5737 63.8548 59.9582 -179.6108 -59.1823 29.645 -92.2317 149.0533 -87.4809 150.6424 31.9274 145.3613 23.4846 -95.2304 -59.7606 179.8926 65.9527 52.6686 -67.6781 178.3819 -178.658 60.9953 -52.9447 -29.5789 -148.9711 92.3206 87.5182 -31.874 -150.5823 -145.3169 95.2909 -23.4174 59.7019 -66.0348 -179.9679 -52.6745 -178.4112 67.6557 178.6436 52.9069 -61.0262 -0.0388 118.1946 -121.9057 121.7916 -119.9751 -0.0753 -118.2834 -0.05 119.8497 43.8508 -130.0746 162.1456 -11.7798 -80.7913 105.2832 -43.8294 130.0926 80.8574 -105.2206 -162.1221 11.7999 -3.7791 176.8041 -177.2132 3.37 116.7817 -61.3087 -63.7678 118.1418 -116.6659 61.3754 63.8841 -118.0746 6.1564 -174.4428 -175.7391 3.6618 176.5498 -4.2319 -1.5615 177.6567 -6.3536 174.348 175.5889 -3.7096 -176.4572 4.3329 1.6039 -177.606 28.939 -159.103 -150.4649 21.4932 -3.2823 178.6946 176.1546 -1.8686 -28.9801 159.1593 150.3222 -21.5383 3.3006 -178.6976 -176.0406 1.9612 -1.0644 179.3411 179.7249 0.1304 1.0579 -179.3498 -179.7398 -0.1475 0.1075 171.8638 -171.7475 0.0088 0.6994 -178.5863 178.7039 -0.5818 -0.6818 178.5983 -178.6644 0.6156 1.505 -179.2106 -178.9013 0.3832 -1.5287 179.1925 178.8797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.47089 0.21399 -0.35476 0.93590 -0.21861 -0.25895 0.54744 1.08139 0.68885 -0.29087 -0.49919 0.05629 0.75824 1.06654 1.04479 -0.02451 1.75370 -0.91634 1.11849 -0.69418 1.27141 0.67819 0.62625 -0.60654 -0.01358 0.21776 0.05539 -0.30247 0.19695 -0.10944 -1.30267 -0.06243 -0.07889 0.25015 0.06136 -0.37427 0.11081 -0.55158 0.09651 -0.64834 0.65853 0.34891 0.57572 -0.50199 -0.67650 -0.11901 -0.12060 -0.06834 -0.14654 -0.26389 -0.32647 -0.29707 -0.03612 0.05639 0.46911 -0.02374 -0.11117 0.66987 -0.50887 0.70169 1.26919 -0.30678 0.39011 0.10391 -0.69013 -0.95600 1.14580 1.30062 1.55867 -0.26599 0.17074 -1.03972 2.00256 0.01930 -0.47284 -1.49153 1.12406 -0.40119 -0.70197 -0.49726 -1.78634 0.24007 1.45340 0.11519 -0.05642 0.02650 -0.06809 -0.05541 0.01833 0.00195 -0.00600 -0.02030 -0.00648 -0.02128 0.05776 -0.07866 0.06357 0.00347 -0.00904 0.00794 -0.00501 0.04402 -0.03142 -0.08885 -0.02963 0.00213 -0.05083 -0.00860 -0.00282 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -13.4697 0.2395 0.2406 13.4740 -70.1332 -122.5894 -126.2607 -1.0631 4.3249 -0.0006 36.1946 -16.2616 -19.9329 -1.0631 4.3249 -0.0006 -258.6823 -1.4311 2.6767 60.7239 6.9190 19.6943 -1.6376 -0.5908 -18.4850 0.6724 -4605.9459 -3009.4870 -1295.9823 13.2816 167.6291 13.0644 -21.3995 131.5853 -19.7499 -1244.9534 -1107.2428 -687.8627 -6.1387 4.5525 5.2070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2634999999998 AuxInfo=1/0/N:9,10,24,25,22,23,20,21,16,17,18,19,4,5,6,7,14,15,8,2,3,12,13,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,22.3,23.3,24.3,25.4/rA:51N4CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s1;s8;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2942430 0.1954054 0.1479170 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= 292 294 294 294 294 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 20503 NPrTT= 103888 LenC2= 18388 LenP2D= 58061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.71D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 293 293 294 294 294 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -982.934602476666 -983.056355958234 -0.121753481568 -983.283442945791 -0.227086987557 -983.292665913947 -0.009222968156 -983.301690223449 -0.009024309502 -983.302323312074 -0.000633088625 -983.302455786833 -0.000132474760 -983.302466945569 -0.000011158736 -983.302828640153 -0.000361694584 -983.302843548341 -0.000014908188 -983.302841672755 0.000001875586 -983.302843931599 -0.000002258844 -983.302843960023 -0.000000028424 -983.302843962886 -0.000000002863 -983.302843963205 -0.000000000319 -983.302843963219 -0.000000000014 -983.302843963300 -0.000000000081 -983.302843963 17 9.788326842617e+02 -6.673895877729e+03 2.505077246952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.29939853e+00 9.42329756e-02 9.46417995e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009473583 0.000211943 -0.003718165 0.003096518 0.009114919 0.003233474 0.002556908 -0.009470741 0.002776035 0.003349635 0.010698267 0.009990324 0.003009533 -0.011093078 0.009553366 0.004714201 0.016464856 -0.004992392 0.004105964 -0.016356686 -0.005707890 -0.008868025 0.000185768 0.002662555 -0.015495370 0.000030798 0.011956841 0.003653388 0.000396023 -0.021028258 0.014259494 -0.000452277 0.004598425 -0.006825743 -0.003749133 -0.006351641 -0.006663109 0.004260814 -0.006196808 0.003823386 -0.003872984 0.009708938 0.003895785 0.003252061 0.009751186 -0.002628103 -0.000260594 -0.004065172 -0.002545081 0.000386402 -0.004133585 -0.002309210 0.027397498 0.005009526 -0.003345249 -0.027437440 0.003852231 0.002895650 0.003928630 0.006426118 0.002667517 -0.004173094 0.006334228 0.000963915 0.008306001 -0.009869083 0.000697621 -0.007909843 -0.010202892 0.007498390 0.010520078 0.000336368 0.007142896 -0.010776929 -0.000135421 0.000321207 -0.007160791 -0.002369790 0.000592696 0.007248810 -0.002054686 -0.001514569 -0.000511091 -0.001637641 -0.003842765 -0.000538963 -0.004793976 -0.003834541 0.000889534 -0.004862522 -0.001481828 0.000660884 -0.001582289 -0.005924279 -0.006208761 -0.001814207 -0.003556627 0.001629855 0.001978139 -0.003535095 -0.001614692 0.001942852 -0.005706753 0.006479909 -0.001556499 0.005657892 -0.000111728 -0.002688958 0.005235897 0.000020153 -0.004601245 0.005636710 -0.000000541 -0.002679134 0.000279445 -0.000379472 0.006167312 -0.005029254 -0.000055457 0.007110719 0.000269884 0.000080858 0.006179548 -0.003202220 -0.001504782 -0.003840094 -0.003147830 0.001814062 -0.003747509 0.003526707 -0.001926527 0.002366736 0.003581694 0.001691689 0.002448026 0.001357935 0.000062713 0.002867479 0.001345843 -0.000239562 0.002860384 -0.000139995 0.002194564 -0.002636373 -0.000223020 -0.002068405 -0.002737506 0.001615931 0.002074867 -0.000003930 0.001539605 -0.002128381 -0.000103144 0.027437440 0.006378337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -983.315703284609 -983.315720179279 -0.000016894670 -983.315716517837 0.000003661442 -983.315721419249 -0.000004901412 -983.316092392506 -0.000370973256 -983.316102497229 -0.000010104724 -983.316102035562 0.000000461668 -983.316102581823 -0.000000546261 -983.316102595761 -0.000000013938 -983.316102597382 -0.000000001622 -983.316102597612 -0.000000000230 -983.316102597628 -0.000000000016 -983.316102597556 0.000000000072 -983.316102598 13 9.780331935216e+02 -6.650716348648e+03 2.493925901658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.258790 -10.096406 -10.096369 -10.085697 -10.084886 -10.036583 -10.036516 -10.032204 -10.032166 -10.029168 -10.023708 -10.012356 -10.012309 -10.009969 -10.009955 -9.997966 -9.997525 -9.997392 -9.997359 -9.994508 -9.994502 -9.993688 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0.866943 0.868213 0.879236 0.892597 0.911468 0.918798 0.923187 0.926905 0.933211 0.940290 0.951853 0.959328 0.962739 0.964400 0.997911 1.009961 1.026552 1.026876 1.035830 1.046056 1.060751 1.082060 1.094988 1.106542 1.108906 1.116585 1.121704 1.135326 1.140159 1.147047 1.164599 1.173473 1.204239 1.205482 1.225994 1.243370 1.311491 1.331124 1.356551 1.397624 1.428801 1.431303 1.448162 22.197777 22.327454 22.352264 22.406481 22.431597 22.441144 22.447154 22.473199 22.485068 22.493103 22.498029 22.509633 22.516875 22.535545 22.549388 22.580456 22.591051 22.598302 22.603383 22.639608 22.663807 22.672546 22.701100 22.712118 31.317758 22.049530 15.958371 15.958629 15.955519 15.955794 15.957584 15.956176 15.955044 15.955339 15.955271 15.953405 15.952453 15.953478 15.953496 15.954489 15.953375 15.955433 15.953886 15.954015 15.955349 15.955719 15.953928 15.954359 15.955574 15.955693 1.720333 1.416772 1.457271 1.490433 1.425977 1.444789 1.466430 1.533564 1.550158 1.609770 1.511254 1.611752 1.642183 1.445697 1.614260 1.316849 1.505191 1.541445 1.402516 1.244195 1.499969 1.398226 1.258416 1.280359 1.052317 1.224681 1.245399 1.162871 1.244319 1.155856 1.076969 1.316824 1.120545 1.186716 1.132142 1.242096 1.221081 1.283239 1.335300 1.272165 1.325414 1.257789 1.243553 1.273595 1.297029 1.377983 1.301803 1.379020 1.312621 1.080265 1.304766 1.260232 1.075893 1.435091 1.370685 1.417024 1.474871 1.094492 1.238712 1.151194 1.234511 1.234571 1.243243 1.410044 1.452302 1.399120 1.440769 1.626768 1.668564 1.904007 1.474224 1.351721 1.566024 1.666988 1.297211 1.159000 1.097974 1.255541 1.169818 1.300744 1.300016 1.539334 1.375418 1.086285 1.287073 1.250503 1.640582 1.219939 1.263287 1.231952 1.314242 1.247371 1.203762 1.370095 1.309688 1.248947 1.247681 1.450417 1.323652 1.269979 1.352471 1.579142 1.583591 1.331914 1.410630 1.448202 1.515043 1.617260 1.636688 1.292000 1.302913 1.496631 1.173561 1.110923 1.474576 1.272018 1.699203 1.387693 1.395907 1.576559 1.520933 1.400360 1.541903 1.218642 1.566366 1.500928 1.439920 1.325183 1.415399 1.539444 1.911788 1.671355 1.758599 1.805982 1.671753 1.291708 1.599019 1.584328 1.739486 1.758812 1.882768 1.908819 2.606378 1.666162 1.782865 1.899035 1.872184 1.640767 1.714699 2.003831 1.734716 1.976404 1.717427 1.882528 1.976768 1.732970 2.589859 1.959915 2.000433 2.275094 1.724429 1.909653 1.837775 1.760974 1.871503 2.040769 2.283893 2.073810 1.883096 1.835762 1.996912 1.815527 2.565206 2.081492 2.100439 1.980536 2.380241 1.998343 2.425082 1.830370 2.166166 1.702793 2.970570 2.867536 2.298742 2.050803 1.910274 2.002802 1.846895 2.083500 2.479927 2.379629 2.683417 2.476304 2.527955 2.360520 2.156853 2.833657 2.220234 2.633711 2.382981 2.291861 3.059834 2.697778 2.904840 2.964159 2.950411 2.989764 2.803432 2.913000 2.870495 3.000952 2.973777 2.844042 2.910947 2.820461 2.893360 3.020377 2.934102 2.977047 2.877994 2.904296 2.884492 2.769607 2.729967 2.714162 2.899048 2.667027 2.744641 2.767001 2.815695 2.835408 2.771431 2.598653 2.682240 2.687176 2.731359 2.789953 2.786216 3.010918 2.963550 3.058463 2.968528 2.900520 2.881375 2.954089 2.950240 2.871983 2.951733 4.192067 2.917612 3.052097 57.411301 57.401008 57.406439 57.406033 57.406555 57.400751 57.418617 57.406331 57.403512 57.398773 57.403267 57.407460 57.407078 57.376111 57.378480 57.401071 57.401641 57.395994 57.394593 57.405053 57.392796 57.385625 57.401310 57.387435 80.069911 9.780331935216D+02 PT10294.600S 2017-11-25T19:33:18.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15949 0.83078 0.83214 0.77907 0.98859 1.01237 0.98598 0.15111 0.18648 0.15772 1.17448 0.81388 0.73529 0.61214 0.85145 0.82277 0.87525 0.07667 0.11616 0.02096 1.17448 0.81388 0.73528 0.61217 0.86034 0.80727 0.88186 0.08642 0.10405 0.02345 1.17425 0.81421 0.72149 0.63818 0.94985 0.86163 0.86552 0.27221 0.09419 0.10794 1.17425 0.81421 0.72150 0.63814 0.94886 0.86592 0.86222 0.27182 0.09938 0.10307 1.17420 0.81406 0.71606 0.70609 0.86887 0.91489 0.91353 0.12929 0.17041 0.22899 1.17420 0.81406 0.71604 0.70607 0.86770 0.91657 0.91302 0.12643 0.17734 0.22501 1.17432 0.81382 0.74271 0.37252 0.92442 0.86162 0.81563 -0.16981 -0.13376 0.22268 1.17425 0.81421 0.73342 0.71006 0.75645 0.97731 0.94781 0.06656 0.22892 0.19446 1.17424 0.81427 0.73256 0.71413 0.98205 0.97589 0.72820 0.20820 0.23890 0.04614 1.17430 0.81363 0.74406 0.54214 0.93351 0.91260 0.77143 -0.00398 -0.05217 0.26476 1.17431 0.81364 0.75072 0.45444 0.85557 0.86516 0.90382 0.05401 0.01079 -0.08744 1.17431 0.81364 0.75073 0.45455 0.85221 0.86486 0.90749 0.06607 0.00260 -0.09159 1.17432 0.81376 0.75456 0.44789 0.83847 0.89338 0.88998 0.02380 0.00045 -0.15731 1.17432 0.81376 0.75455 0.44795 0.83410 0.89547 0.89226 0.03571 -0.01162 -0.15723 1.17434 0.81394 0.75189 0.53130 0.84789 0.88116 0.90707 0.20868 0.10390 0.18728 1.17434 0.81394 0.75188 0.53138 0.84277 0.88420 0.90917 0.21405 0.10569 0.18017 1.17436 0.81395 0.75083 0.55203 0.76731 0.93967 0.91940 0.26117 0.12436 0.11794 1.17436 0.81395 0.75083 0.55204 0.76691 0.94180 0.91767 0.25957 0.12863 0.11522 1.17436 0.81396 0.75300 0.55952 0.83319 0.87419 0.91896 0.19356 0.10768 0.18423 1.17436 0.81396 0.75301 0.55954 0.82818 0.87632 0.92185 0.19860 0.10830 0.17843 1.17438 0.81410 0.75566 0.52583 0.82284 0.88721 0.91180 0.10515 0.12519 0.12125 1.17438 0.81410 0.75566 0.52583 0.81787 0.88780 0.91619 0.11354 0.11312 0.12493 1.17439 0.81411 0.75556 0.53673 0.83352 0.89627 0.89112 0.17150 0.16334 0.00111 1.17439 0.81411 0.75556 0.53674 0.82724 0.89930 0.89438 0.17334 0.16534 -0.00271 0.51063 0.20187 0.51063 0.20183 0.51463 0.20556 0.50647 0.22226 0.50648 0.22228 0.51462 0.20554 0.49965 0.21003 0.51177 0.23581 0.51176 0.23579 0.49965 0.21001 0.50512 0.22565 0.50674 0.20622 0.50512 0.22565 0.50503 0.22589 0.50615 0.20505 0.50503 0.22589 0.51998 0.23122 0.51998 0.23126 0.51491 0.25375 0.51490 0.25374 0.51665 0.22082 0.51665 0.22083 0.51689 0.23684 0.51689 0.23685 0.51605 0.23595 0.51605 0.23593 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 N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.083741 -0.099049 -0.099201 -0.499464 -0.499350 -0.636386 -0.636448 0.375855 -0.603463 -0.614571 -0.100277 0.204982 0.205129 0.320697 0.320724 -0.407454 -0.407586 -0.421030 -0.420973 -0.412668 -0.412566 -0.243417 -0.243424 -0.237649 -0.237685 0.287502 0.287544 0.279817 0.271269 0.271239 0.279831 0.290316 0.252422 0.252455 0.290336 0.269231 0.287036 0.269226 0.269081 0.288801 0.269082 0.248794 0.248761 0.231345 0.231354 0.262528 0.262514 0.246264 0.246255 0.247999 0.248012 1.00000 -10.03658 -10.03652 -10.03220 -10.03217 -10.02917 -10.02371 -10.01236 -10.01231 -10.00997 -10.00996 -9.99797 -9.99753 -9.99739 -9.99736 -9.99451 -9.99450 -9.99369 -9.99368 -9.99261 -9.99260 -1.06754 -0.90468 -0.88685 -0.86772 -0.84881 -0.84841 -0.81990 -0.81584 -0.79058 -0.77766 -0.77301 -0.76772 -0.74289 -0.72843 -0.71967 -0.67752 -0.67307 -0.66471 -0.64060 -0.63499 -0.62970 -0.62003 -0.59496 -0.59151 -0.58920 -0.56958 -0.56945 -0.53978 -0.53339 -0.52505 -0.52412 -0.51941 -0.51679 -0.51595 -0.51132 -0.50331 -0.49695 -0.49476 -0.48591 -0.48494 -0.47846 -0.47085 -0.46645 -0.46193 -0.45648 -0.45370 -0.44348 -0.43357 -0.42958 -0.42638 -0.42158 -0.41887 -0.41388 -0.40244 -0.39168 -0.38591 -0.37994 -0.36158 -0.34269 -0.32478 -0.30930 -0.30860 -0.27983 -0.16615 -0.15600 -0.12647 -0.12259 -0.11593 -0.10036 -0.08516 -0.07534 -0.06740 -0.06636 -0.05877 -0.04752 -0.02843 -0.02831 -0.02069 -0.02044 -0.01198 -0.00044 0.00218 0.00685 0.00983 0.01297 0.01680 0.01803 0.02235 0.02836 0.03269 0.03548 0.04427 0.05016 0.05375 0.05722 0.06061 0.06193 0.06271 0.06792 0.06977 0.07282 0.08230 0.08392 0.09506 0.09959 0.10448 0.10835 0.11052 0.11958 0.12796 0.13349 0.14058 0.14308 0.14608 0.15521 0.15580 0.16136 0.16479 0.17060 0.17344 0.17363 0.17522 0.17679 0.17992 0.19480 0.19605 0.19772 0.20022 0.20420 0.21410 0.22590 0.22934 0.23669 0.24298 0.24627 0.25476 0.25680 0.25904 0.26232 0.27295 0.27453 0.27897 0.27963 0.28386 0.28572 0.29121 0.29226 0.29725 0.30698 0.30774 0.31089 0.31650 0.32016 0.33217 0.33358 0.33557 0.33638 0.34570 0.34666 0.35252 0.35628 0.35704 0.36088 0.36963 0.37261 0.39356 0.39741 0.41157 0.41551 0.42351 0.43901 0.45188 0.46007 0.46293 0.46323 0.46952 0.48638 0.49129 0.49424 0.51411 0.51625 0.52556 0.53297 0.54300 0.54393 0.56494 0.58455 0.58836 0.59342 0.60801 0.61226 0.62512 0.64344 0.65977 0.67190 0.67830 0.70219 0.70669 0.71839 0.74153 0.75670 0.76571 0.78652 0.79645 0.82139 0.83671 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6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15953 0.83076 0.83197 0.78611 0.98308 1.00901 0.97974 0.15649 0.19484 0.16408 1.17451 0.81387 0.73706 0.61195 0.83484 0.81747 0.88575 0.09286 0.12141 0.02235 1.17451 0.81387 0.73707 0.61179 0.84476 0.80162 0.89168 0.10254 0.11026 0.02293 1.17427 0.81419 0.72198 0.64861 0.94810 0.85297 0.86712 0.25261 0.09851 0.12105 1.17427 0.81419 0.72194 0.64880 0.94653 0.85812 0.86342 0.25156 0.10473 0.11605 1.17422 0.81407 0.71697 0.71375 0.87556 0.91584 0.89977 0.14984 0.17195 0.20284 1.17422 0.81407 0.71695 0.71374 0.87373 0.91860 0.89895 0.14680 0.18072 0.19865 1.17438 0.81385 0.74051 0.43599 0.90688 0.85342 0.80820 -0.15407 -0.12959 0.21787 1.17428 0.81417 0.73736 0.70769 0.78460 0.97730 0.91483 0.08399 0.21659 0.16463 1.17426 0.81424 0.73688 0.70993 0.96188 0.97638 0.74493 0.18910 0.22020 0.05818 1.17438 0.81371 0.74463 0.56366 0.91773 0.90462 0.76209 -0.03589 -0.04646 0.27279 1.17435 0.81371 0.74779 0.49042 0.83961 0.86417 0.89602 0.08976 -0.01804 -0.09218 1.17435 0.81371 0.74778 0.49057 0.83634 0.86408 0.89936 0.10269 -0.02803 -0.09553 1.17437 0.81381 0.75408 0.46609 0.81717 0.89888 0.88346 0.06008 -0.03225 -0.21046 1.17437 0.81381 0.75408 0.46597 0.81347 0.90077 0.88526 0.07155 -0.04600 -0.20850 1.17438 0.81396 0.75137 0.55178 0.82448 0.88487 0.90687 0.20966 0.07889 0.18771 1.17438 0.81396 0.75133 0.55206 0.81943 0.88847 0.90833 0.21593 0.07925 0.18138 1.17439 0.81396 0.74939 0.58472 0.76739 0.92816 0.91073 0.26275 0.14681 0.10843 1.17439 0.81396 0.74937 0.58489 0.76676 0.93037 0.90906 0.26081 0.15213 0.10523 1.17439 0.81398 0.75292 0.57689 0.80578 0.88160 0.92029 0.20839 0.10056 0.18808 1.17439 0.81398 0.75293 0.57689 0.80120 0.88389 0.92263 0.21317 0.09958 0.18429 1.17441 0.81412 0.75558 0.53891 0.79721 0.89600 0.91095 0.14332 0.11090 0.10482 1.17441 0.81412 0.75557 0.53889 0.79257 0.89679 0.91478 0.15146 0.09870 0.10886 1.17441 0.81412 0.75533 0.54963 0.80539 0.91066 0.88909 0.18868 0.15356 -0.00308 1.17441 0.81412 0.75531 0.54963 0.79948 0.91428 0.89140 0.19099 0.15494 -0.00674 0.51557 0.19211 0.51555 0.19217 0.51524 0.20627 0.50921 0.21551 0.50920 0.21546 0.51523 0.20623 0.50565 0.19999 0.51224 0.24521 0.51219 0.24540 0.50565 0.19984 0.50768 0.22975 0.51095 0.20188 0.50767 0.22973 0.50735 0.23033 0.51157 0.20449 0.50737 0.23059 0.51584 0.23961 0.51581 0.23969 0.51436 0.25797 0.51436 0.25805 0.51456 0.23017 0.51458 0.23012 0.51413 0.24078 0.51412 0.24078 0.51388 0.23901 0.51388 0.23900 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 N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.095610 -0.112064 -0.111036 -0.499407 -0.499610 -0.634803 -0.636416 0.332562 -0.575443 -0.585981 -0.071262 0.194387 0.194675 0.374765 0.375209 -0.383961 -0.384500 -0.446720 -0.446968 -0.422879 -0.422945 -0.246217 -0.246153 -0.237784 -0.237826 0.292320 0.292281 0.278494 0.275279 0.275338 0.278535 0.294355 0.242544 0.242409 0.294511 0.262563 0.287166 0.262602 0.262315 0.283943 0.262041 0.244552 0.244499 0.227667 0.227596 0.255263 0.255298 0.245098 0.245096 0.247104 0.247118 1.00000 -5.16843629e+00 9.26297830e-02 8.49746787e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.1369 0.2354 0.2160 13.1407 -73.5516 -119.4006 -126.9842 -0.9812 6.3093 0.0306 33.0939 -12.7551 -20.3387 -0.9812 6.3093 0.0306 -259.7900 -1.8609 2.7421 66.8211 7.2191 21.6571 4.6688 -0.6718 -17.8236 0.6487 -4468.8409 -3182.9186 -1282.6698 11.2040 82.1186 11.5686 -20.0358 34.0132 -19.8694 -1269.5586 -1051.6751 -734.4057 -6.5049 -10.0492 4.5828 0 -983.3161026 2.707E-9 2.614E-5 24.6044778,-9.4831268,-15.121351,-0.7295296,4.6908064,0.022722 C01 [X(C24H26N1)] -4.8100666 0.0898263 0.085891 @ 0.000016486 0.000015380 -0.000034069 0.000068612 0.000023199 0.000025264 0.000069656 -0.000019116 0.000041461 -0.000030313 0.000033447 -0.000030796 -0.000026125 -0.000047515 -0.000034199 -0.000030244 -0.000000307 -0.000021674 0.000011517 -0.000012219 -0.000030332 -0.000095136 -0.000005311 0.000077392 -0.000010574 0.000005235 0.000021580 0.000008518 -0.000004491 0.000001765 0.000004488 -0.000009096 0.000052272 0.000009541 0.000041984 -0.000108824 0.000004410 -0.000030876 -0.000112512 -0.000005387 -0.000001924 0.000075703 -0.000001305 -0.000003949 0.000078055 0.000010000 -0.000052879 0.000012324 -0.000001798 0.000060434 0.000017361 -0.000003106 0.000008630 -0.000050383 -0.000008124 -0.000003312 -0.000047506 -0.000011961 -0.000007796 0.000005866 -0.000007452 0.000013280 0.000011890 0.000013321 0.000028007 0.000026410 0.000016337 -0.000028034 0.000029018 -0.000008219 -0.000001924 -0.000033116 -0.000006398 0.000007244 -0.000035751 -0.000015171 -0.000004869 0.000011867 -0.000011675 -0.000001190 0.000015332 -0.000000474 -0.000001592 0.000002684 0.000005666 -0.000012849 0.000010254 0.000012368 0.000011605 0.000010827 0.000003987 -0.000002142 0.000000362 0.000006836 -0.000011885 -0.000005266 -0.000002971 0.000004715 -0.000003373 -0.000003783 -0.000009275 0.000007917 0.000021048 0.000011474 -0.000006111 -0.000001434 -0.000002315 -0.000000449 -0.000008493 -0.000000297 0.000016046 -0.000003411 0.000000482 0.000002802 -0.000004851 -0.000003846 0.000003132 0.000005746 0.000009180 -0.000007276 -0.000000287 -0.000002659 0.000006783 -0.000000011 0.000006690 0.000002911 -0.000002893 -0.000007190 0.000005639 0.000009728 -0.000000401 0.000001822 0.000009320 0.000002449 0.000002505 0.000000352 0.000007422 -0.000007131 0.000001915 -0.000005190 -0.000006548 -0.000002781 -0.000005709 -0.000005030 0.000000660 0.000007282 -0.000003487 -0.000004512 0.000000216 0.000002299 -0.000001621 0.000001801 0.000004289 302.2634999999998 AuxInfo=1/0/N:9,10,24,25,22,23,20,21,16,17,18,19,4,5,6,7,14,15,8,2,3,12,13,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,22.3,23.3,24.3,25.4/rA:51N4CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s1;s8;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000214021 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H26N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2634999999998 1 1 AuxInfo=1/0/N:9,10,24,25,22,23,20,21,16,17,18,19,4,5,6,7,14,15,8,2,3,12,13,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,22.3,23.3,24.3,25.4/rA:51N4CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s1;s8;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24072.inp" -scrdir="/scratch/" chk=000214021-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 000214021 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000034 0.030527 0.010079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.733581e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2195.4411804632 302 704 302 88 88 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 C24H26N(1+) 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 0 302.2634999999998 AuxInfo=1/0/N:9,10,24,25,22,23,20,21,16,17,18,19,4,5,6,7,14,15,8,2,3,12,13,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,22.3,23.3,24.3,25.4/rA:51N4CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s1;s8;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2942431 0.1954054 0.1479170 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= 20503 NPrTT= 103888 LenC2= 18388 LenP2D= 58061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.71D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 293 293 294 294 294 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -982.969323184304 -983.079903612724 -0.110580428420 -983.293963428185 -0.214059815461 -983.304163000399 -0.010199572214 -983.315026652007 -0.010863651608 -983.315608359237 -0.000581707229 -983.315715023988 -0.000106664751 -983.315730297152 -0.000015273165 -983.316094371069 -0.000364073916 -983.316108832883 -0.000014461814 -983.316107021243 0.000001811640 -983.316109158607 -0.000002137364 -983.316109210279 -0.000000051672 -983.316109212931 -0.000000002652 -983.316109213413 -0.000000000482 -983.316109213420 -0.000000000007 -983.316109213378 0.000000000042 -983.316109213 17 9.780331707570e+02 -6.650716388670e+03 2.493925928237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 8.05D+02 2.07D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 9.92D+01 2.13D+00. 153 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 6.58D-01 6.68D-02. 153 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.59D-04 1.56D-03. 86 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.93D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.55D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.94D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 706 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.027 0.017 313.382 -23.674 0.012 221.665 401.845 0.038 632.901 -81.580 0.078 471.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11799.200S 2017-11-25T20:24:31.000+01:00 -14.25879 -10.09640 -10.09637 -10.08570 -10.08489 -10.03658 -10.03652 -10.03220 -10.03217 -10.02916 -10.02371 -10.01236 -10.01231 -10.00997 -10.00995 -9.99796 -9.99752 -9.99739 -9.99736 -9.99451 -9.99450 -9.99369 -9.99368 -9.99261 -9.99261 -1.06754 -0.90468 -0.88685 -0.86773 -0.84881 -0.84841 -0.81990 -0.81584 -0.79058 -0.77766 -0.77301 -0.76772 -0.74289 -0.72843 -0.71967 -0.67752 -0.67307 -0.66471 -0.64060 -0.63499 -0.62970 -0.62003 -0.59496 -0.59151 -0.58920 -0.56958 -0.56945 -0.53978 -0.53339 -0.52505 -0.52412 -0.51941 -0.51679 -0.51595 -0.51132 -0.50331 -0.49695 -0.49476 -0.48591 -0.48494 -0.47846 -0.47085 -0.46645 -0.46193 -0.45648 -0.45370 -0.44348 -0.43357 -0.42958 -0.42638 -0.42158 -0.41887 -0.41388 -0.40244 -0.39168 -0.38591 -0.37994 -0.36158 -0.34269 -0.32478 -0.30930 -0.30860 -0.27983 -0.16615 -0.15600 -0.12647 -0.12259 -0.11593 -0.10036 -0.08516 -0.07534 -0.06740 -0.06636 -0.05877 -0.04752 -0.02843 -0.02831 -0.02069 -0.02044 -0.01198 -0.00044 0.00218 0.00685 0.00983 0.01297 0.01680 0.01803 0.02235 0.02836 0.03269 0.03547 0.04427 0.05016 0.05375 0.05722 0.06061 0.06193 0.06271 0.06792 0.06977 0.07282 0.08230 0.08392 0.09506 0.09959 0.10448 0.10835 0.11052 0.11958 0.12796 0.13349 0.14058 0.14308 0.14608 0.15521 0.15580 0.16136 0.16480 0.17060 0.17344 0.17363 0.17522 0.17679 0.17992 0.19480 0.19605 0.19772 0.20022 0.20420 0.21411 0.22590 0.22934 0.23669 0.24298 0.24627 0.25476 0.25680 0.25904 0.26232 0.27294 0.27453 0.27897 0.27963 0.28386 0.28572 0.29121 0.29226 0.29725 0.30698 0.30774 0.31089 0.31650 0.32016 0.33217 0.33358 0.33558 0.33638 0.34570 0.34666 0.35252 0.35629 0.35705 0.36089 0.36963 0.37262 0.39356 0.39742 0.41158 0.41551 0.42351 0.43901 0.45188 0.46007 0.46293 0.46323 0.46952 0.48638 0.49129 0.49424 0.51411 0.51625 0.52556 0.53297 0.54300 0.54393 0.56494 0.58456 0.58836 0.59342 0.60801 0.61226 0.62512 0.64344 0.65977 0.67190 0.67830 0.70219 0.70669 0.71839 0.74153 0.75670 0.76571 0.78652 0.79645 0.82139 0.83671 0.84661 0.84861 0.86344 0.86694 0.86821 0.87923 0.89260 0.91147 0.91880 0.92319 0.92691 0.93321 0.94029 0.95185 0.95933 0.96274 0.96440 0.99791 1.00996 1.02655 1.02687 1.03583 1.04605 1.06075 1.08206 1.09499 1.10654 1.10891 1.11658 1.12170 1.13533 1.14016 1.14705 1.16460 1.17347 1.20424 1.20548 1.22600 1.24337 1.31149 1.33112 1.35655 1.39763 1.42880 1.43130 1.44816 22.19778 22.32745 22.35226 22.40648 22.43160 22.44114 22.44715 22.47320 22.48507 22.49310 22.49803 22.50963 22.51688 22.53555 22.54939 22.58046 22.59105 22.59830 22.60338 22.63961 22.66381 22.67255 22.70110 22.71212 31.31776 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 N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.095626 -0.112065 -0.111004 -0.499471 -0.499559 -0.634812 -0.636483 0.332648 -0.575427 -0.585974 -0.071235 0.194399 0.194571 0.374864 0.375110 -0.384060 -0.384419 -0.446742 -0.446922 -0.422880 -0.422952 -0.246217 -0.246144 -0.237793 -0.237819 0.292317 0.292282 0.278506 0.275295 0.275325 0.278528 0.294350 0.242538 0.242424 0.294519 0.262565 0.287162 0.262593 0.262313 0.283941 0.262041 0.244546 0.244511 0.227683 0.227585 0.255264 0.255302 0.245101 0.245094 0.247109 0.247118 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N C C C C C C C C C C C C C C C C C C C C C C C C -0.095626 0.180252 0.181278 0.054330 0.054294 -0.097925 -0.099540 0.332648 0.236894 0.222321 -0.071235 0.194399 0.194571 0.374864 0.375110 -0.139515 -0.139908 -0.219059 -0.219337 -0.167616 -0.167650 -0.001116 -0.001050 0.009315 0.009300 1.00000 4.81067925e+00 -2.27970627e-03 9.87906924e-02 2.52026925e+02 1.68152238e-02 3.13382119e+02 -2.36744705e+01 1.23045935e-02 2.21665029e+02 -14.6709 -13.0800 -0.0002 0.0003 0.0008 6.5288 19.6404 41.9795 57.7521 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 17.5950 41.3871 57.7485 59.0946 81.8629 107.6641 116.7661 163.8867 170.8159 178.5256 203.7151 230.6997 256.9801 275.5008 305.7969 313.7985 316.9833 337.8895 383.2269 385.2991 405.3573 406.5286 416.5044 444.3711 454.1794 470.5514 475.6198 502.9186 508.5346 534.0542 545.3181 574.9125 586.1753 624.3105 642.7173 663.4780 674.4737 694.4848 706.7274 727.3446 746.5489 747.9514 779.7767 781.1781 793.0503 813.7771 815.8667 842.4385 852.9851 855.9906 881.3913 884.6596 890.4565 895.3821 905.6274 908.2946 926.2746 961.2678 963.8573 978.1110 989.8623 990.4811 997.2306 999.6823 1007.6754 1009.0509 1038.5093 1042.7492 1048.4719 1084.2026 1092.1924 1097.2551 1114.7512 1129.6458 1143.1181 1154.2613 1163.9823 1179.2101 1180.0256 1181.6786 1184.6150 1201.4418 1216.2616 1224.5958 1224.6568 1240.2406 1247.7565 1253.0667 1255.6855 1268.5480 1290.6262 1293.9852 1302.2515 1315.7179 1322.1087 1324.8443 1339.5642 1343.7842 1371.4151 1379.1416 1409.0581 1416.1585 1421.4166 1445.8360 1452.5640 1454.1571 1455.4958 1472.5256 1474.0371 1474.9986 1484.5224 1484.5913 1489.8514 1501.9638 1512.3042 1557.0072 1566.0481 1599.1961 1601.9505 1626.1438 1637.1173 2980.7984 2983.1941 3029.6325 3031.8879 3033.2151 3039.6632 3052.7953 3055.8483 3057.5030 3062.3491 3091.6299 3093.7175 3108.9289 3118.6843 3125.7764 3126.7687 3128.3336 3132.6781 3133.1562 3135.1991 3150.6446 3150.8523 3170.5590 3170.7887 3174.1798 3184.9949 3.9794 3.5689 4.8575 4.0385 4.1444 2.4843 1.7207 3.7278 1.8063 4.7022 1.5513 2.5063 3.5966 2.0431 3.2727 4.0499 3.5527 3.6162 3.6968 3.4010 3.3773 2.5059 1.8838 2.9759 2.2040 4.1616 2.9182 4.3681 3.6493 4.4026 4.3385 3.7432 3.1973 6.2106 4.1736 3.8342 5.6844 4.9744 5.2973 2.0493 2.5906 2.1487 1.5781 2.2132 1.8182 1.5676 2.8410 3.4203 2.7090 2.6092 1.7584 3.0610 1.6918 1.6174 3.0133 3.8845 3.6220 1.3904 1.3897 2.1859 1.3206 2.2979 1.3412 1.3335 1.9660 2.0677 2.4922 1.9289 1.6910 2.2468 1.2681 2.4586 1.8516 1.1916 1.5185 1.3206 1.9638 1.1425 1.0670 1.5071 1.2964 1.6126 2.7225 1.5583 2.0326 1.3677 1.4624 1.5727 1.5971 1.7130 1.4444 1.4555 1.6602 1.7387 1.4390 1.7329 1.7382 1.3955 10.6002 5.2173 1.5978 1.1349 2.0427 1.1586 1.2616 1.6783 1.0578 1.0645 1.4531 1.5040 1.6299 1.5259 1.0637 1.0863 1.0538 6.6297 6.5760 5.9359 6.0882 7.0411 9.3658 1.0676 1.0678 1.0354 1.0636 1.0361 1.0660 1.0888 1.0935 1.0897 1.0884 1.1030 1.0844 1.1043 1.0946 1.0878 1.0877 1.1045 1.0893 1.0893 1.1043 1.0932 1.0933 1.1005 1.1005 1.1012 1.0997 0.0007 0.0036 0.0095 0.0083 0.0164 0.0170 0.0138 0.0590 0.0311 0.0883 0.0379 0.0786 0.1399 0.0914 0.1803 0.2350 0.2103 0.2432 0.3199 0.2975 0.3270 0.2440 0.1925 0.3462 0.2679 0.5429 0.3889 0.6509 0.5560 0.7398 0.7601 0.7289 0.6473 1.4262 1.0158 0.9944 1.5236 1.4136 1.5589 0.6388 0.8507 0.7082 0.5654 0.7957 0.6737 0.6116 1.1142 1.4302 1.1613 1.1264 0.8048 1.4114 0.7903 0.7640 1.4561 1.8882 1.8309 0.7570 0.7606 1.2321 0.7624 1.3282 0.7858 0.7852 1.1762 1.2404 1.5836 1.2357 1.0952 1.5561 0.8913 1.7440 1.3557 0.8959 1.1691 1.0366 1.5676 0.9361 0.8754 1.2399 1.0719 1.3715 2.3729 1.3768 1.7961 1.2395 1.3414 1.4549 1.4837 1.6242 1.4175 1.4359 1.6588 1.7734 1.4820 1.7921 1.8377 1.4847 11.7463 5.8467 1.8691 1.3410 2.4316 1.4270 1.5683 2.0910 1.3203 1.3599 1.8602 1.9279 2.1163 1.9814 1.3910 1.4439 1.4200 9.4695 9.5021 8.9442 9.2053 10.9700 14.7895 5.5891 5.5990 5.5992 5.7605 5.6166 5.8031 5.9783 6.0164 6.0020 6.0137 6.2117 6.1149 6.2887 6.2724 6.2618 6.2653 6.3688 6.2982 6.3001 6.3954 6.3936 6.3949 6.5182 6.5192 6.5371 6.5726 0.5923 0.0123 0.0223 0.7660 0.3395 0.2403 0.5215 1.2426 0.0641 6.8807 0.0378 0.3726 4.0436 0.0319 1.4858 5.6608 0.0330 3.1332 1.5295 1.7997 0.3554 0.1087 0.0891 4.9173 3.0277 5.8695 8.3057 0.6027 0.1389 0.1545 1.0929 3.8024 0.0005 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