Gaussian 09 GINC-KIMIK2025 CBGUSER 000087433 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:17,21,13,12,9,20,18,8,7,11,16,19,15,5,10,6,14,4,3,1,2/CRV:6.3,7.3,11.3,12.3,13.3,15.3,17.3,20.1/rA:44O1ONCCCCCCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s3s7;s8;s9s12;s1s6;s10s14;s10;s3;s15;s2s16;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2220.inp" -scrdir="/scratch/" chk=000087433.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087433 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 18 19 20 21 21 21 14 19 21 6 11 17 5 7 8 10 6 9 22 14 23 11 24 25 12 26 27 13 28 29 15 16 30 31 13 32 33 34 35 15 18 19 36 37 38 39 20 40 20 41 42 43 44 1.2191 1.3635 1.4258 1.4662 1.5152 1.4553 1.5364 1.609 1.549 1.5823 1.535 1.5429 1.1006 1.4858 1.1094 1.606 1.0962 1.0977 1.5364 1.0943 1.0993 1.5283 1.0987 1.095 1.4487 1.3997 1.0959 1.0982 1.5216 1.0964 1.0981 1.0964 1.096 1.5294 1.3939 1.3993 1.0854 1.0961 1.096 1.0964 1.3925 1.0858 1.3971 1.0849 1.0953 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 19 6 6 11 5 5 5 7 7 8 4 4 4 6 6 9 3 3 3 5 5 14 4 4 4 11 11 24 4 4 4 12 12 26 5 5 5 13 13 28 4 4 15 3 3 3 7 7 30 8 8 8 13 13 32 9 9 9 12 12 34 1 1 6 10 10 14 10 10 19 3 3 3 37 37 38 15 15 20 2 2 16 18 18 19 2 2 2 42 42 43 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 11 17 17 7 8 10 8 10 10 6 9 22 9 22 22 5 14 23 14 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 15 16 16 7 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 6 15 15 14 18 18 19 36 36 37 38 39 38 39 39 20 40 40 16 20 20 19 41 41 42 43 44 43 44 44 116.9928 106.5697 112.0103 112.0879 105.5785 107.831 105.9016 110.2504 111.8267 114.8538 101.5462 115.7006 108.7422 116.876 110.3593 103.5792 114.4282 132.9406 97.3186 111.1109 94.8259 90.0321 114.6653 110.8062 109.0909 108.0451 107.4329 106.4343 115.4805 111.7223 108.9154 109.5492 106.1255 104.2978 113.3778 107.6999 113.3934 108.552 108.785 104.5569 121.7057 120.8982 117.3939 115.1668 108.2572 110.3281 108.6368 107.2586 106.88 114.8693 109.381 108.4441 109.5931 108.3384 105.8168 112.6289 109.3482 109.8518 109.7404 109.377 105.6576 125.2562 124.3294 110.3694 119.3834 121.5715 118.8696 120.5038 121.1208 118.3755 113.2078 109.8102 111.0865 107.6295 108.7262 106.0768 119.0308 121.4125 119.5443 119.5207 119.5341 120.9452 120.4996 115.7585 123.7335 111.6244 107.1208 111.6249 106.8568 112.3777 106.8556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 11 11 11 17 17 17 6 6 6 17 17 17 6 6 6 11 11 11 7 7 7 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 5 5 7 7 8 8 4 4 4 9 9 9 22 22 22 4 4 4 6 6 6 22 22 22 3 3 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 16 16 4 4 15 15 8 8 8 32 32 32 33 33 33 1 1 6 6 10 10 14 14 10 10 36 36 15 15 40 40 2 2 16 16 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 6 6 6 6 6 6 11 11 11 11 11 11 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 20 42 43 44 5 14 23 5 14 23 7 30 31 7 30 31 37 38 39 37 38 39 6 9 22 6 9 22 6 9 22 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 15 16 15 16 15 16 3 14 23 3 14 23 3 14 23 13 28 29 13 28 29 13 28 29 1 15 1 15 1 15 3 30 31 3 30 31 3 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 14 18 14 18 19 36 19 36 9 34 35 9 34 35 9 34 35 10 18 10 18 20 40 20 40 2 20 2 20 19 41 19 41 18 41 18 41 -179.9936 -0.0031 -63.3597 179.9921 63.3452 -37.2318 127.146 -135.9453 85.6861 -109.9361 -13.0274 -26.3642 -148.1539 95.2127 -149.2335 88.9768 -27.6566 -57.8782 -178.1898 64.7857 61.858 -58.4536 -175.478 -56.5315 175.8519 59.8465 -174.38 58.0034 -58.002 62.2037 -65.4129 178.5818 0.8628 -121.7624 121.3795 117.0744 -5.5507 -122.4088 -113.8495 123.5253 6.6672 -39.7747 -165.8511 79.4698 -154.5692 79.3544 -35.3247 78.0121 -48.0643 -162.7434 -23.4873 155.9721 91.0262 -89.5144 -142.3593 37.1001 86.3595 -81.4407 -173.3431 -146.7879 45.412 -46.4905 -28.8297 163.3701 71.4676 -20.6708 -140.7899 104.0265 -140.205 99.6758 -15.5077 98.2166 -21.9025 -137.0861 61.5462 -116.0955 -133.6916 48.6666 -38.5052 143.853 46.3954 167.9799 -76.8277 170.4995 -67.9159 47.2764 -75.0329 46.5516 161.744 -12.8134 -136.5158 108.5293 114.3639 -9.3384 -124.2933 -133.5832 102.7145 -12.2404 -34.4719 -156.762 87.7139 85.1617 -37.1284 -152.6525 -161.6231 76.0868 -39.4373 -7.9738 176.8958 172.5486 -2.5817 -177.1043 2.9069 2.3776 -177.6112 52.1788 174.2476 -70.2745 175.7683 -62.1629 53.315 -69.2217 52.8471 168.325 178.3822 -6.3552 -3.9497 171.313 0.9687 179.6872 -174.186 4.5325 179.3513 -0.6391 -0.6596 179.35 0.8779 179.8577 -177.865 1.1149 178.9383 0.0432 -1.0713 -179.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13599 LenP2D= 44166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00245 0.00493 0.00529 0.00886 0.00901 0.01080 0.01182 0.01349 0.01374 0.01493 0.01986 0.02055 0.02101 0.02113 0.02126 0.02152 0.02170 0.02179 0.02185 0.02361 0.02767 0.03374 0.03493 0.03894 0.04091 0.04205 0.04453 0.04549 0.04642 0.04791 0.04821 0.05071 0.05149 0.05194 0.05516 0.05727 0.06004 0.06485 0.07000 0.07129 0.07535 0.07592 0.08077 0.08313 0.08351 0.08366 0.08453 0.08793 0.08903 0.09122 0.09841 0.10046 0.10718 0.10936 0.11374 0.12158 0.13976 0.15800 0.15893 0.15989 0.16000 0.16000 0.16008 0.16026 0.16042 0.16080 0.16250 0.16782 0.17936 0.18417 0.19676 0.20339 0.22326 0.23108 0.23539 0.23745 0.24569 0.24690 0.24795 0.24894 0.25627 0.26564 0.26722 0.27683 0.28239 0.28893 0.29244 0.29556 0.30418 0.31128 0.32867 0.33532 0.33631 0.33695 0.33779 0.33847 0.33852 0.33914 0.33963 0.34080 0.34083 0.34093 0.34122 0.34136 0.34180 0.34205 0.34207 0.34220 0.34246 0.34299 0.34469 0.35250 0.35308 0.35492 0.35722 0.36341 0.37726 0.41621 0.42307 0.44439 0.46185 0.46550 0.46953 0.55533 0.92641 RFO step: Lambda=-1.29658680D-07. 1 2 3 0.00107659 0.00000105 0.00000000 0.00000114 0.00000083 0.00000083 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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1.92622 1.88784 1.97477 1.91477 1.90937 1.90813 1.88222 1.87155 2.00269 1.92162 1.87058 1.92872 1.89212 1.83975 1.97177 1.88846 1.92494 1.91479 1.90578 1.85439 2.08732 2.13068 2.06209 1.91084 1.88759 1.96903 1.90373 1.93340 1.85711 1.96194 1.91961 1.91027 1.92255 1.89128 1.85486 1.93501 1.91525 1.91715 1.92397 1.90924 1.86182 2.10400 2.14084 2.03713 2.13144 2.09040 2.06104 2.11863 2.12248 2.04208 1.97789 1.91731 1.90881 1.88740 1.88511 1.88488 2.12681 2.04813 2.10824 2.00531 2.17277 2.10511 2.06333 2.09771 2.12215 1.94168 1.83355 1.94141 1.91588 1.91397 1.91591 3.14000 -0.00290 -1.07211 3.13911 1.06725 0.03721 2.12891 -2.12811 2.53233 -1.65915 0.36701 -0.95926 -3.03163 1.20235 2.84369 0.77132 -1.27789 -1.24734 2.92268 0.85682 1.23660 -0.87656 -2.94242 -0.96253 -3.12558 1.08307 -3.03578 1.08436 -0.99018 1.06397 -1.09907 3.10958 0.06423 -2.07164 2.16304 2.11671 -0.01916 -2.06766 -1.98143 2.16589 0.11738 -0.67368 -2.86253 1.42819 -2.74697 1.34736 -0.64511 1.43843 -0.75042 -2.74289 -0.58394 2.64379 1.47279 -1.58267 -2.68699 0.54074 0.94607 -1.07688 3.11660 3.13353 1.11057 -0.97913 -1.08071 -3.10366 1.08983 -0.41986 -2.54335 1.71834 -2.56755 1.59214 -0.42936 1.64199 -0.48151 -2.50300 1.55579 -1.53423 -2.61618 0.57699 -0.50361 2.68956 0.88354 2.94588 -1.29884 3.02310 -1.19774 0.84072 -1.23068 0.83166 2.87012 -0.34192 -2.49096 1.76060 1.84322 -0.30582 -2.33745 -2.43185 1.70230 -0.32933 -0.62978 -2.75921 1.48243 1.47881 -0.65062 -2.69217 -2.77863 1.37512 -0.66643 0.10410 -3.06447 -3.12025 -0.00564 3.06084 -0.08064 0.00418 -3.13729 1.03370 -3.12516 -1.08317 -3.10209 -0.97777 1.06422 -1.07973 1.04459 3.08658 3.10353 -0.01152 -0.09082 3.07731 0.00397 -3.13640 3.11967 -0.02070 3.13941 -0.00093 -0.00229 3.14055 -0.00064 3.14025 3.13969 -0.00261 -3.14113 0.00118 -0.00092 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.007848 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.123309e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 18 19 20 21 21 21 14 19 21 6 11 17 5 7 8 10 6 9 22 14 23 11 24 25 12 26 27 13 28 29 15 16 30 31 13 32 33 34 35 15 18 19 36 37 38 39 20 40 20 41 42 43 44 1.2711 1.4007 1.4664 1.4882 1.4712 1.4655 1.5618 1.5907 1.5624 1.5451 1.5403 1.5626 1.1081 1.5405 1.1115 1.5436 1.1068 1.104 1.5625 1.1053 1.1073 1.5515 1.1076 1.107 1.4377 1.4073 1.1069 1.1202 1.5436 1.1062 1.1086 1.1068 1.1053 1.4922 1.4169 1.4176 1.0934 1.1186 1.1055 1.1042 1.4055 1.0956 1.4187 1.0937 1.1069 1.0997 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 6 6 11 5 5 5 7 7 8 4 4 4 6 6 9 3 3 3 5 5 14 4 4 4 11 11 24 4 4 4 12 12 26 5 5 5 13 13 28 4 4 15 3 3 3 7 7 30 8 8 8 13 13 32 9 9 9 12 12 34 1 1 6 10 10 14 10 10 19 3 3 3 37 37 38 15 15 20 2 2 16 18 18 19 2 2 2 42 42 43 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 11 17 17 7 8 10 8 10 10 6 9 22 9 22 22 5 14 23 14 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 15 16 16 7 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 6 15 15 14 18 18 19 36 36 37 38 39 38 39 39 20 40 40 16 20 20 19 41 41 42 43 44 43 44 44 117.7711 115.8976 115.3239 117.5602 109.4389 107.5331 108.4728 109.4512 106.7348 115.1255 109.2069 113.1985 106.838 110.8038 108.5135 108.1 112.3786 104.0749 110.9241 110.7196 110.3355 108.1752 113.1572 109.7164 109.4018 109.3285 107.825 107.2253 114.7428 110.0979 107.1838 110.5049 108.4101 105.412 112.969 108.1985 110.2924 109.7015 109.2044 106.2509 119.5896 122.0836 118.1472 109.4847 108.163 112.8144 109.0625 110.7781 106.4043 112.4026 109.9855 109.4562 110.1687 108.3526 106.2726 110.8399 109.7402 109.8468 110.2469 109.3979 106.6792 120.5553 122.6547 116.7181 122.1317 119.7691 118.0817 121.3931 121.6135 116.9935 113.3249 109.863 109.3728 108.1321 108.0094 107.9865 121.8629 117.3516 120.7855 114.89 124.4987 120.6112 118.2158 120.1904 121.5938 111.2518 105.0588 111.2383 109.7734 109.6522 109.7728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 11 11 11 17 17 17 6 6 6 17 17 17 6 6 6 11 11 11 7 7 7 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 5 5 7 7 8 8 4 4 4 9 9 9 22 22 22 4 4 4 6 6 6 22 22 22 3 3 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 16 16 4 4 15 15 8 8 8 32 32 32 33 33 33 1 1 6 6 10 10 14 14 10 10 36 36 15 15 40 40 2 2 16 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 21 21 21 6 6 6 6 6 6 11 11 11 11 11 11 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 20 42 43 44 5 14 23 5 14 23 7 30 31 7 30 31 37 38 39 37 38 39 6 9 22 6 9 22 6 9 22 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 15 16 15 16 15 16 3 14 23 3 14 23 3 14 23 13 28 29 13 28 29 13 28 29 1 15 1 15 1 15 3 30 31 3 30 31 3 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 14 18 14 18 19 36 19 36 9 34 35 9 34 35 9 34 35 10 18 10 18 20 40 20 40 2 20 2 20 19 41 19 41 18 41 18 179.8945 -0.1837 -61.4093 179.8706 61.1582 2.093 121.9397 -121.9474 145.1054 -95.048 21.0649 -54.9214 -173.6514 68.9322 162.9171 44.187 -73.2294 -71.5439 167.384 49.0207 70.8304 -50.2417 -168.6049 -55.1241 -179.0757 62.0527 -173.9295 62.1189 -56.7527 60.9692 -62.9823 178.146 3.6508 -118.74 123.8905 121.2602 -1.1306 -118.5001 -113.5417 124.0675 6.698 -38.4846 -163.8883 81.9466 -157.2821 77.3141 -36.8509 82.5252 -42.8785 -157.0436 -33.4807 151.4825 84.349 -90.6879 -153.9772 30.9859 54.2205 -61.6873 178.587 179.572 63.6642 -56.0615 -61.8921 -177.7999 62.4744 -24.1027 -145.7553 98.4192 -147.1762 91.1712 -24.6543 94.0376 -27.6149 -143.4404 89.0691 -87.9274 -149.9678 33.0358 -28.9542 154.0494 50.6227 168.7936 -74.4182 173.2293 -68.5998 48.1885 -70.512 47.659 164.4472 -19.738 -142.8823 100.7138 105.4531 -17.6912 -134.0951 -139.4899 97.3658 -19.0381 -36.0642 -158.0703 84.9476 84.7371 -37.269 -154.2511 -159.1917 78.8022 -38.1798 5.986 -175.5668 -178.7827 -0.3355 175.354 -4.6303 0.2486 -179.7357 59.3117 -178.9789 -61.965 -177.6468 -55.9374 61.0765 -61.775 59.9344 176.9483 177.8711 -0.6011 -5.201 176.3267 0.2337 -179.6994 178.7433 -1.1898 179.8732 -0.052 -0.1419 179.933 -0.0326 179.9301 179.8983 -0.1391 -179.978 0.0599 -0.0604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:17,21,13,12,9,20,18,8,7,11,16,19,15,5,10,6,14,4,3,1,2/CRV:6.3,7.3,11.3,12.3,13.3,15.3,17.3,20.1/rA:44O1ONCCCCCCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s3s7;s8;s9s12;s1s6;s10s14;s10;s3;s15;s2s16;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428276 0.000000 3.360163 7.307965 0.000000 4.249109 4.981302 3.128904 0.000000 3.540074 6.097575 2.523442 1.536371 0.000000 2.405221 6.336219 1.466220 2.379268 1.535050 0.000000 4.786818 5.727084 2.635288 1.609041 2.505443 2.696700 0.000000 5.630003 5.240849 4.449429 1.548978 2.493433 3.771379 2.591077 0.000000 3.764257 6.258418 3.848300 2.607059 1.542853 2.622604 3.948421 3.019238 0.000000 3.703935 3.668959 3.809248 1.582264 2.489193 2.761964 2.643052 2.638775 3.074425 0.000000 4.609418 7.134294 1.515159 2.706522 2.692045 2.390106 1.606047 3.754910 4.219158 3.774145 0.000000 5.900100 5.740445 5.257589 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AuxInfo=1/0/N:17,21,13,12,9,20,18,8,7,11,16,19,15,5,10,6,14,4,3,1,2/CRV:6.3,7.3,11.3,12.3,13.3,15.3,17.3,20.1/rA:44O1ONCCCCCCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s3s7;s8;s9s12;s1s6;s10s14;s10;s3;s15;s2s16;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474414 0.000000 3.118682 6.934733 0.000000 4.269002 4.955516 2.926398 0.000000 3.669643 6.142729 2.516535 1.561764 0.000000 2.445368 6.569199 1.488240 2.528730 1.540316 0.000000 4.708424 5.556633 2.462138 1.590723 2.573535 2.935935 0.000000 5.715380 5.188521 4.328958 1.562386 2.519987 3.884905 2.574237 0.000000 3.976156 6.252905 3.890225 2.608380 1.562641 2.554247 3.993472 3.048447 0.000000 3.727136 3.690362 3.474168 1.545128 2.521060 2.956069 2.516600 2.622695 3.067675 0.000000 4.460851 6.905590 1.471228 2.616151 2.719588 2.508385 1.543580 3.707037 4.280083 3.586754 0.000000 6.081518 5.774471 5.205605 2.631716 2.853451 4.365113 3.966244 1.562487 2.548330 3.421259 4.852409 0.000000 5.130534 5.600440 5.043457 2.846822 2.596400 3.865628 4.412537 2.581178 1.551523 3.141613 5.135562 1.543608 0.000000 1.271129 5.712960 2.388109 2.998487 2.534698 1.540493 3.546299 4.454322 3.051853 2.564327 3.514836 4.917621 4.124561 0.000000 2.426789 4.221168 3.216079 2.578432 2.868787 2.582009 3.296882 3.906374 3.286230 1.437721 3.883228 4.495135 3.804408 1.492193 0.000000 4.866665 2.375496 4.776187 2.584145 3.806545 4.362943 3.369277 3.044464 4.136526 1.407285 4.697965 3.823240 3.720935 3.828077 2.440577 0.000000 3.462909 8.219811 1.465481 4.383168 3.765176 2.495649 3.810168 5.746790 4.985877 4.863149 2.511429 6.544737 6.301292 3.245684 4.357764 6.159082 0.000000 2.850744 3.741625 4.414451 3.879105 4.262409 3.875826 4.502611 5.066406 4.452603 2.469314 5.142092 5.587812 4.779587 2.494946 1.416899 2.805120 5.373576 0.000000 5.084643 1.400664 5.650061 3.890513 4.944425 5.231012 4.561429 4.447744 5.114845 2.463452 5.782491 5.073768 4.721350 4.315379 2.824563 1.417639 6.909373 2.423516 0.000000 4.255966 2.495092 5.513687 4.415706 5.143599 5.048388 5.045455 5.310854 5.260854 2.873182 5.984083 5.854285 5.192956 3.806196 2.466862 2.463861 6.582855 1.405465 1.418688 0.000000 7.142633 1.466410 8.012016 6.294096 7.384580 7.645349 6.853477 6.627491 7.414170 4.915272 8.121001 7.141389 6.812067 6.590398 5.138802 3.722874 9.196564 4.293755 2.454842 2.890303 0.000000 4.536693 7.032061 2.771467 2.160942 1.108129 2.164366 2.775293 2.674034 2.178472 3.465212 2.622837 2.973384 3.110298 3.485107 3.933460 4.665844 3.851041 5.341535 5.903434 6.199772 8.335185 0.000000 2.590105 7.539085 2.152196 3.505754 2.190453 1.111543 3.948532 4.700135 2.770998 3.969463 3.267021 4.921702 4.278674 2.162607 3.459354 5.369628 2.564413 4.630690 6.184915 5.889186 8.567441 2.523797 0.000000 5.808737 5.899373 3.413849 2.223340 3.301465 3.920834 1.106769 2.521671 4.640448 3.287179 2.176804 4.024112 4.824602 4.629907 4.288221 3.842913 4.657651 5.443864 5.108234 5.809850 7.259789 3.235083 4.864527 0.000000 4.620780 4.996896 2.771886 2.217214 3.331704 3.385060 1.104019 3.295144 4.652696 2.446347 2.155181 4.712757 5.019218 3.560449 3.067065 3.067499 4.021036 4.023046 4.029579 4.448269 6.191306 3.751981 4.461126 1.779740 0.000000 6.290513 4.491378 5.037187 2.202192 3.476575 4.709103 2.958691 1.105329 3.940361 2.767180 4.342616 2.207500 3.215131 5.035563 4.190812 2.651143 6.486914 5.140694 4.003389 5.094053 5.955818 3.742972 5.617840 2.733861 3.390886 0.000000 6.328776 6.112201 4.421504 2.165474 2.909465 4.227657 2.584988 1.107261 3.679068 3.504463 3.505858 2.181781 3.416511 5.075436 4.722356 3.991371 5.744659 5.959546 5.408697 6.269254 7.566381 2.639101 4.973138 2.166978 3.486503 1.760198 0.000000 4.577853 7.340566 4.351409 3.469054 2.179390 3.045077 4.703603 3.725523 1.107612 4.139626 4.738060 3.002264 2.189223 3.811984 4.303176 5.221556 5.247097 5.471307 6.220405 6.340618 8.502210 2.308191 2.889713 5.266732 5.486016 4.713341 4.129316 0.000000 3.257359 6.144859 4.039528 3.183960 2.206130 2.579148 4.518737 3.898417 1.106956 3.155559 4.745643 3.473976 2.182306 2.573515 2.917887 4.221089 5.008201 3.874776 4.931545 4.799501 7.147682 3.031840 2.677955 5.323486 4.980883 4.660502 4.638278 1.771547 0.000000 5.062093 7.373287 2.098803 3.555227 3.816750 3.432177 2.173446 4.590263 5.374389 4.357811 1.106886 5.853124 6.202227 4.258330 4.587597 5.331598 2.656322 5.700896 6.314888 6.488672 8.527817 3.703403 4.131802 2.558751 2.397743 5.077053 4.300637 5.834684 5.786501 0.000000 5.146327 7.681514 2.167361 3.000030 2.803072 2.897541 2.205520 3.738762 4.289004 4.269589 1.120208 4.716194 5.154210 4.203267 4.683832 5.390310 2.941954 6.026248 6.590891 6.876797 8.966174 2.253822 3.401824 2.460247 3.084810 4.523593 3.280439 4.511168 4.933811 1.783373 0.000000 6.984861 5.691255 6.228755 3.489694 3.927167 5.414214 4.760799 2.201468 3.510671 4.051365 5.803226 1.106179 2.187191 5.829687 5.215835 4.090515 7.600689 6.149313 5.242679 6.185989 7.036697 4.066075 5.998472 4.677027 5.407867 2.349511 2.776638 3.947622 4.325645 6.749746 5.690849 0.000000 6.539734 6.868549 5.394010 3.216090 3.061878 4.585096 4.360290 2.196420 2.782584 4.279414 4.977710 1.108592 2.165482 5.414797 5.252743 4.846142 6.615147 6.448321 6.129884 6.846717 8.242569 2.796152 4.962240 4.326962 5.266605 3.007984 2.307620 2.825983 3.839419 5.987143 4.592034 1.771962 0.000000 5.833276 6.333565 5.985184 3.942439 3.516108 4.714405 5.493038 3.539182 2.189123 4.195421 6.136824 2.188662 1.106807 4.961673 4.734956 4.676628 7.156892 5.591882 5.549690 5.973111 7.460520 3.896962 4.935466 5.865391 6.124548 4.122728 4.274126 2.393306 2.645141 7.221849 6.060371 2.505125 2.503883 0.000000 4.946278 4.614374 5.247252 2.923669 3.053107 4.110627 4.498182 2.835290 2.189338 2.664812 5.410246 2.176599 1.105255 3.972386 3.310264 2.963403 6.555675 4.043334 3.775673 4.264669 5.763192 3.811765 4.668980 4.980534 4.875535 3.150366 3.863469 3.067861 2.390221 6.413987 5.640567 2.524201 3.080780 1.774491 0.000000 5.857089 2.520889 5.372202 2.827916 4.215817 5.032499 3.534776 2.732372 4.554208 2.188376 5.013811 3.573121 3.862702 4.743459 3.450083 1.093361 6.805970 3.897221 2.147600 3.430626 3.985181 4.896030 6.044645 3.689686 3.358619 1.985671 3.603862 5.570838 4.851598 5.622542 5.578051 3.614692 4.602914 4.776345 3.206568 0.000000 4.178720 9.083049 2.167295 4.857227 3.995628 2.909772 4.364535 6.056551 5.133719 5.569960 2.929152 6.713412 6.520386 3.967011 5.169189 6.914068 1.118639 6.277940 7.772015 7.507043 10.122564 3.809857 2.638036 5.082210 4.792196 6.910965 5.921527 5.160102 5.262514 3.139846 2.932667 7.801826 6.598900 7.282037 6.944011 7.487668 0.000000 4.218655 8.508864 2.114373 4.936457 4.595740 3.429158 4.035838 6.282370 5.929624 5.379777 2.721587 7.260142 7.150075 4.021442 4.936634 6.560387 1.105464 5.845469 7.263285 6.960335 9.450251 4.645012 3.649010 4.773250 4.069702 6.913312 6.198375 6.253091 5.986472 2.393914 3.254594 8.278090 7.362190 8.066252 7.345379 7.165275 1.800861 0.000000 2.798484 8.287459 2.107237 4.872298 4.158741 2.673855 4.526842 6.324974 5.142876 5.068440 3.429648 7.001943 6.522634 2.988854 4.260829 6.362122 1.104204 5.080569 6.930392 6.386180 9.136265 4.446344 2.551627 5.483690 4.603902 7.048146 6.479576 5.423944 4.925587 3.629605 3.941946 8.052603 7.145398 7.320463 6.684965 7.141732 1.798445 1.787506 0.000000 2.473108 4.661733 4.703925 4.729613 4.854238 4.172211 5.271431 6.010089 4.986105 3.445542 5.663554 6.459973 5.514131 2.645180 2.152759 3.900133 5.404215 1.095592 3.428624 2.179883 4.980186 5.920420 4.737294 6.281701 4.789110 6.174856 6.866274 5.905032 4.234855 6.165928 6.557335 7.079414 7.251222 6.242469 4.841560 4.992597 6.317590 5.880750 4.897096 0.000000 4.896554 2.793894 6.454544 5.509051 6.198057 6.011840 6.088851 6.378690 6.239776 3.966859 6.989404 6.871915 6.149078 4.666830 3.453362 3.463116 7.421615 2.171998 2.198794 1.093719 2.594962 7.266727 6.793084 6.844508 5.420563 6.107229 7.345508 7.299107 5.683706 7.430292 7.915795 7.139102 7.880567 6.847856 5.172163 4.337475 8.381008 7.754183 7.125074 2.516225 0.000000 7.035266 2.133629 7.930665 6.565576 7.654453 7.719549 6.918321 7.094364 7.843538 5.153263 8.089971 7.766239 7.428106 6.589431 5.197118 4.094387 9.010800 4.225783 2.779974 2.879759 1.106928 8.616387 8.653662 7.378178 6.120131 6.466687 7.980400 8.946095 7.527308 8.376715 9.022241 7.777296 8.845312 8.157487 6.412299 4.485805 10.002449 9.162430 8.908237 4.783137 2.393450 0.000000 8.198407 2.048801 8.898251 7.000669 8.179800 8.559110 7.532187 7.141135 8.198416 5.726479 8.882207 7.638021 7.449186 7.586709 6.112785 4.423775 10.125766 5.357347 3.328442 3.961805 1.099680 9.076166 9.505964 7.808089 6.889235 6.348105 8.038300 9.272948 8.014770 9.265947 9.689094 7.391961 8.741451 8.053107 6.413829 4.441557 11.036983 10.350454 10.126505 6.075111 3.689015 1.805047 0.000000 7.014138 2.133503 8.269420 6.593848 7.504051 7.732108 7.337676 6.961051 7.328258 5.151262 8.534136 7.269671 6.727424 6.578423 5.194374 4.094104 9.420481 4.220584 2.778025 2.873809 1.106982 8.509314 8.561604 7.839404 6.750915 6.396808 7.974049 8.385337 6.935954 9.030329 9.355792 7.168535 8.367302 7.257346 5.634829 4.488034 10.320890 9.772190 9.257772 4.776026 2.384572 1.809667 1.805084 0.000000 0.4579750 0.2546700 0.2121294 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= 250 250 250 251 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13622 LenP2D= 44204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.60D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 252 252 252 252 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.238693562287 -903.370493333248 -0.131799770961 -903.523863843961 -0.153370510714 -900.603843632509 2.920020211452 -903.250663404962 -2.646819772453 -903.584381207778 -0.333717802816 -903.606087816693 -0.021706608914 -903.607207587434 -0.001119770741 -903.607555769257 -0.000348181823 -903.607563561538 -0.000007792280 -903.607566074968 -0.000002513430 -903.607450729345 0.000115345623 -903.607451613670 -0.000000884325 -903.607451462118 0.000000151552 -903.607451670877 -0.000000208758 -903.607451674835 -0.000000003959 -903.607451675692 -0.000000000857 -903.607451675919 -0.000000000227 -903.607451675891 0.000000000028 -903.607451676 19 9.000754196932e+02 -5.687950962312e+03 2.092350795440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.52789734e-01 1.23149058e+00 -2.21971469e-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 8 8 7 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 0.007705491 -0.050640610 0.032255750 -0.004941857 0.027423798 -0.016884554 -0.035640295 0.010688023 -0.035135147 -0.001066054 0.001421334 -0.003208979 -0.015723082 0.006869588 -0.015863599 0.080838115 0.005256063 0.087554806 0.006203732 -0.021876712 0.011801870 -0.004628555 0.000421413 -0.009311837 0.001978246 -0.002665182 0.004790752 0.009804496 0.000663452 -0.001210821 -0.016425851 0.000282595 -0.003566667 0.001289718 0.007511266 0.004397136 -0.007951426 -0.001776489 0.003553728 -0.063633117 0.041461115 -0.069557528 0.033178386 0.001573017 0.003984310 0.005719814 0.007430801 -0.004097324 0.008543950 -0.010722230 -0.007684495 -0.005030112 0.005191276 -0.002189072 0.000310159 -0.012413581 0.006638245 0.000653108 -0.020214538 0.011762109 -0.022716505 0.001135642 -0.002958230 0.004960117 -0.002186916 -0.007790624 0.010690363 -0.005511883 0.010127963 0.002177481 0.005270160 -0.001849672 -0.003686417 -0.003657614 -0.002232935 -0.007437574 0.000121004 -0.005007820 0.005191163 -0.002808227 -0.006061138 0.006384636 0.001356153 0.002044583 -0.003347386 -0.007606941 0.001389686 0.000302456 -0.000760705 -0.007792503 0.008115554 0.007288499 0.003567721 -0.004387281 0.004469228 0.001918461 0.005686976 0.003602497 0.002231501 0.000371902 0.003451041 0.006211718 -0.006319435 -0.003447760 -0.001531562 -0.001236578 0.005773648 -0.002005710 0.004335675 0.012107006 0.007864662 0.003833940 0.000296730 -0.005984368 -0.002654052 -0.003236107 0.003066134 0.005171008 -0.004360246 0.003173064 -0.007267219 0.001208897 -0.001470201 0.001337388 -0.008772007 0.001156125 -0.001394841 0.005521498 -0.003396817 0.000703763 -0.005137996 0.007301280 0.087554806 0.017100559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.687660997296 -903.687671151170 -0.000010153874 -903.687670790105 0.000000361064 -903.687671235105 -0.000000444999 -903.687671281099 -0.000000045995 -903.687671282528 -0.000000001429 -903.687671283117 -0.000000000589 -903.687671283129 -0.000000000012 -903.687671283126 0.000000000003 -903.687671283 9 8.991054664425e+02 -5.677105112569e+03 2.087741272821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799634 -18.731706 -13.988644 -9.970943 -9.964798 -9.955805 -9.923437 -9.921317 -9.919599 -9.918998 -9.907861 -9.905874 -9.905546 -9.903377 -9.902992 -9.900391 -9.892786 -9.892741 -9.889534 -9.889264 -9.885518 -0.974964 -0.925431 -0.842346 -0.788223 -0.756739 -0.707303 -0.704470 -0.687346 -0.677510 -0.651547 -0.642043 -0.624757 -0.584246 -0.568716 -0.557659 -0.548524 -0.530607 -0.510025 -0.492404 -0.471450 -0.454973 -0.439416 -0.434046 -0.430209 -0.418326 -0.416814 -0.410782 -0.396081 -0.388217 -0.383609 -0.381890 -0.372388 -0.365961 -0.359965 -0.350828 -0.345401 -0.343771 -0.335962 -0.332490 -0.327617 -0.323233 -0.313284 -0.308904 -0.304450 -0.301835 -0.295806 -0.290489 -0.282432 -0.269365 -0.259502 -0.258888 -0.248668 -0.220165 -0.197897 -0.190525 -0.149797 -0.075533 -0.038279 0.009286 0.039054 0.073746 0.080458 0.087197 0.091739 0.095381 0.101793 0.103366 0.106379 0.113921 0.117372 0.121082 0.125695 0.132691 0.136825 0.140793 0.146070 0.151521 0.157259 0.159879 0.162155 0.164101 0.167572 0.171983 0.178324 0.182214 0.188792 0.191094 0.193467 0.200363 0.202573 0.209885 0.215670 0.217593 0.226711 0.228056 0.229338 0.236599 0.240642 0.244291 0.247976 0.263357 0.271428 0.277152 0.283770 0.287692 0.293643 0.303046 0.305505 0.308298 0.312483 0.318921 0.319829 0.325338 0.342694 0.346767 0.353716 0.355822 0.365470 0.366312 0.371024 0.378172 0.387942 0.391996 0.395083 0.402276 0.412293 0.416700 0.421331 0.436693 0.441353 0.445358 0.452276 0.460317 0.469210 0.475590 0.482999 0.486442 0.497011 0.498869 0.519522 0.529115 0.535914 0.540747 0.553458 0.563187 0.578117 0.580894 0.595083 0.601343 0.605846 0.632606 0.635759 0.651964 0.659317 0.690116 0.693944 0.710179 0.732606 0.754201 0.765515 0.784884 0.797545 0.822195 0.828399 0.850061 0.861220 0.866093 0.880547 0.894540 0.912290 0.921127 0.927995 0.953849 0.964088 0.974167 0.985897 0.998188 1.008040 1.019740 1.022369 1.041641 1.045800 1.054413 1.065665 1.081213 1.087082 1.099583 1.109521 1.116762 1.124625 1.131447 1.149055 1.151712 1.171602 1.183019 1.195717 1.214258 1.216745 1.233888 1.237557 1.259796 1.276047 1.298447 1.308757 1.354149 1.392317 1.406445 1.446966 1.499125 1.569246 1.608796 1.697429 1.763959 1.789207 22.326446 22.493319 22.508085 22.549329 22.566951 22.580611 22.593134 22.625905 22.636875 22.657290 22.681276 22.700563 22.707506 22.720977 22.729012 22.753887 22.767269 22.812501 31.568573 41.553739 41.589477 29.116378 29.117042 22.048598 15.956268 15.954438 15.958250 15.956106 15.958592 15.953551 15.958349 15.953977 15.953600 15.957500 15.956746 15.952157 15.952289 15.956083 15.957102 15.958277 15.957415 15.957742 2.543131 2.584623 1.712840 1.499078 1.438060 1.444222 1.529976 1.580578 1.558404 1.475744 1.644219 1.545702 1.453990 1.543358 1.477476 1.455318 1.493666 1.388899 1.270616 1.692948 1.257677 1.182171 1.228842 1.214243 1.170167 1.198149 1.214483 1.093698 1.123633 1.376825 1.400668 1.265334 1.243366 1.378213 1.134902 1.244272 1.319361 1.190059 1.561814 1.378315 1.432454 1.369942 1.352724 1.468800 1.407518 1.349248 1.464184 1.751262 1.678025 1.414003 1.347065 1.454185 1.254616 1.780477 2.178376 1.850355 1.908318 1.434061 1.853058 1.921877 1.173130 1.120307 1.179945 1.284021 1.368179 1.315840 1.270089 1.295256 1.246931 1.306116 1.295742 1.109107 1.348157 1.439525 1.326301 1.350061 1.278358 1.544318 1.315657 1.442375 1.186298 1.213960 1.234349 1.347197 1.259180 1.341295 1.673703 1.258275 1.286203 1.548750 1.412703 1.347964 1.427234 1.286585 1.301146 1.536552 1.604563 1.520053 1.314749 1.499600 1.551101 1.509152 1.648157 1.337663 1.773245 1.575849 1.578615 1.611068 1.526652 1.859518 1.738595 1.967229 1.445599 1.740749 1.766951 1.761705 1.760964 2.052846 2.108524 2.050540 1.602366 2.200301 1.672042 1.807324 2.113277 2.269704 1.913465 2.222090 2.276376 2.129277 2.285553 2.188253 2.100446 2.255398 2.539062 2.178842 2.451352 2.225832 2.066537 2.109395 1.976123 2.040958 1.851910 2.147765 1.917161 1.831310 2.471622 1.936556 2.064245 2.447090 2.637161 2.393369 2.097351 2.258514 2.287227 2.158213 2.179141 2.397768 2.421769 2.349241 2.524398 2.666000 2.305296 2.227899 2.932855 2.599326 2.759577 2.517077 2.609687 2.711091 2.630522 2.944595 2.849319 2.835612 2.835954 2.822125 2.870771 2.932076 2.831809 2.956392 2.511782 2.906410 2.639319 2.718106 2.846043 2.760493 2.889871 2.791704 2.859131 2.845977 2.810100 2.750713 2.788946 2.745828 2.795735 2.887135 2.831656 2.768085 2.969065 2.810205 2.784416 2.733948 2.765159 3.061460 3.272756 3.110268 3.183425 2.927296 2.982191 3.270489 3.375907 3.816410 5.137996 5.354406 57.411901 57.412083 57.390625 57.408414 57.409971 57.404763 57.402944 57.405400 57.405565 57.403778 57.395714 57.395426 57.380935 57.401191 57.396602 57.392610 57.397893 57.389575 80.071897 105.841457 105.841500 8.991054664425D+02 PT6373.500S 2017-06-15T15:22:01.000+02:00 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 O O N 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 -0.153783 -0.234253 -0.038401 0.316621 -0.238427 -0.167971 -0.540366 -0.588657 -0.486063 0.410036 -0.417135 -0.419732 -0.427455 -0.074625 0.140813 -0.590931 -0.714747 -0.439833 0.346969 -0.404651 -0.565466 0.256907 0.210993 0.225005 0.239612 0.220859 0.220990 0.203771 0.252669 0.232948 0.179346 0.213462 0.202032 0.205691 0.229867 0.263413 0.194625 0.233258 0.257482 0.283202 0.255336 0.227714 0.252303 0.226573 0.00000 -9.95580 -9.92344 -9.92132 -9.91960 -9.91900 -9.90786 -9.90587 -9.90555 -9.90338 -9.90299 -9.90039 -9.89279 -9.89274 -9.88953 -9.88926 -9.88552 -0.97496 -0.92543 -0.84235 -0.78822 -0.75674 -0.70730 -0.70447 -0.68735 -0.67751 -0.65155 -0.64204 -0.62476 -0.58425 -0.56872 -0.55766 -0.54852 -0.53061 -0.51002 -0.49240 -0.47145 -0.45497 -0.43942 -0.43405 -0.43021 -0.41833 -0.41681 -0.41078 -0.39608 -0.38822 -0.38361 -0.38189 -0.37239 -0.36596 -0.35997 -0.35083 -0.34540 -0.34377 -0.33596 -0.33249 -0.32762 -0.32323 -0.31328 -0.30890 -0.30445 -0.30183 -0.29581 -0.29049 -0.28243 -0.26936 -0.25950 -0.25889 -0.24867 -0.22017 -0.19790 -0.19052 -0.14980 -0.07553 -0.03828 0.00929 0.03905 0.07375 0.08046 0.08720 0.09174 0.09538 0.10179 0.10337 0.10638 0.11392 0.11737 0.12108 0.12569 0.13269 0.13682 0.14079 0.14607 0.15152 0.15726 0.15988 0.16216 0.16410 0.16757 0.17198 0.17832 0.18221 0.18879 0.19109 0.19347 0.20036 0.20257 0.20989 0.21567 0.21759 0.22671 0.22806 0.22934 0.23660 0.24064 0.24429 0.24798 0.26336 0.27143 0.27715 0.28377 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-0.02770 -0.17764 -0.01368 -0.00078 0.00646 0.00355 -0.00189 -0.00523 0.00715 0.01387 0.00018 -0.00394 -0.01425 -0.00745 0.01356 -0.00952 0.00425 -0.00080 0.04855 0.00339 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 N 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 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 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 N 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 1.13252 0.85916 0.97332 0.86529 1.31988 1.05747 0.99168 0.44191 0.25473 0.33920 1.13233 0.85935 0.94580 0.90104 0.96588 1.18406 1.27860 0.15430 0.38218 0.45996 1.15923 0.83107 0.81504 0.72144 1.09977 1.01246 0.93627 0.28149 0.14815 0.08541 1.17435 0.81382 0.71618 0.57890 0.85338 0.86402 0.85756 -0.03883 -0.03049 -0.06742 1.17430 0.81398 0.71482 0.63945 0.88779 0.87090 0.86390 0.15091 0.04613 0.03799 1.17434 0.81390 0.72460 0.67387 0.89726 0.88612 0.82250 0.16446 0.06059 0.06808 1.17431 0.81403 0.72204 0.68012 0.87298 0.92247 0.85754 0.10897 0.17690 0.16877 1.17431 0.81410 0.72039 0.67795 0.92318 0.85084 0.87810 0.23117 0.11770 0.17425 1.17429 0.81415 0.71962 0.65295 0.88990 0.90299 0.86410 0.13254 0.15480 0.15323 1.17443 0.81362 0.75465 0.44668 0.91522 0.88470 0.76589 -0.15591 -0.14874 0.13659 1.17434 0.81419 0.73235 0.63258 0.90066 0.85770 0.86679 0.13417 0.15468 0.15123 1.17430 0.81423 0.72316 0.61998 0.91768 0.88703 0.84780 0.18892 0.15837 0.07492 1.17428 0.81420 0.72159 0.63877 0.89424 0.87160 0.89256 0.17618 0.09629 0.14054 1.17464 0.81358 0.78953 0.37608 0.91809 0.84191 0.69400 0.08443 0.08717 0.17234 1.17429 0.81376 0.74453 0.49124 0.90514 0.89594 0.82596 0.00921 -0.15642 0.14870 1.17427 0.81394 0.74226 0.58217 0.91018 0.91747 0.82512 0.11749 0.23149 0.25176 1.17427 0.81433 0.73519 0.69834 0.85225 0.87663 0.95393 0.14743 0.16150 0.22957 1.17439 0.81392 0.75250 0.59289 0.91326 0.92798 0.76495 0.07708 0.17850 0.21119 1.17449 0.81390 0.77725 0.33512 0.79695 0.92048 0.80312 -0.05240 -0.04602 0.16068 1.17430 0.81408 0.74183 0.56579 0.93490 0.88820 0.82139 0.10523 0.10008 0.24121 1.17435 0.81431 0.74873 0.68800 0.77814 0.88986 0.96698 0.11716 0.16495 0.19319 0.51941 0.24769 0.51408 0.23639 0.51473 0.27954 0.51407 0.24953 0.51884 0.26575 0.51609 0.27255 0.51552 0.28500 0.51576 0.24923 0.51533 0.25852 0.51361 0.30440 0.51542 0.28029 0.51563 0.28746 0.51499 0.28505 0.51508 0.25464 0.51374 0.23361 0.51002 0.29490 0.51316 0.26858 0.50996 0.22814 0.51003 0.20975 0.51517 0.23906 0.51149 0.26381 0.51291 0.24117 0.51154 0.26421 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 O O N 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 -0.235150 -0.263518 -0.090344 0.278538 -0.200183 -0.285731 -0.498138 -0.561984 -0.458566 0.412865 -0.418679 -0.406395 -0.420258 0.048229 0.147645 -0.566150 -0.643435 -0.406661 0.316418 -0.386999 -0.535663 0.232898 0.249537 0.205737 0.236397 0.215404 0.211355 0.199480 0.235017 0.226148 0.181994 0.204286 0.196906 0.199962 0.230287 0.252646 0.195074 0.218268 0.261896 0.280223 0.245768 0.224703 0.245921 0.224251 0.00000 -5.60759274e-01 9.73572503e-01 -6.07645633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4253 2.4746 -1.5445 3.2466 -102.3532 -130.5810 -127.1318 11.6554 -3.1890 5.4700 17.6688 -10.5590 -7.1098 11.6554 -3.1890 5.4700 -123.4314 -7.6386 -25.5312 -27.4085 -48.4746 -18.3722 -3.9886 -0.4174 -21.3018 9.3838 -3680.6452 -2224.0589 -1131.9580 118.5621 -0.4766 28.8404 -35.4325 -71.1749 -47.9753 -1060.5456 -920.3787 -569.8372 8.5469 -47.5911 6.7835 0 -903.6876713 5.139E-9 2.898E-5 13.1363382,-7.8503445,-5.2859936,8.6654787,-2.3709765,4.0667799 C01 [X(C18H23N1O2)] -0.5607593 0.9735725 -0.6076456 @ 0.000007919 0.000049281 0.000030907 0.000025460 -0.000004843 -0.000001526 -0.000036580 -0.000012349 -0.000104739 -0.000029400 -0.000034994 0.000041468 0.000055842 -0.000059869 -0.000051172 -0.000033829 0.000138726 0.000102583 0.000050098 -0.000011293 -0.000057523 0.000003312 0.000007911 -0.000007782 -0.000016359 0.000002503 0.000021076 0.000041876 -0.000018192 -0.000007621 -0.000029860 0.000038265 0.000018203 -0.000009370 0.000006279 0.000026548 0.000036498 -0.000012076 -0.000051854 -0.000020255 -0.000070334 -0.000071326 -0.000014221 0.000001150 0.000046440 -0.000030720 0.000014387 0.000000161 0.000063199 -0.000020785 0.000009052 -0.000012359 -0.000011231 0.000001909 0.000015953 0.000003951 0.000017347 0.000007625 0.000034623 -0.000011539 -0.000018787 -0.000043442 0.000021289 -0.000015939 0.000022698 0.000011490 0.000014552 -0.000033310 -0.000023892 0.000001953 -0.000016642 0.000025188 -0.000018397 -0.000004863 0.000002999 0.000009510 0.000005964 -0.000004074 0.000011539 -0.000000943 0.000003123 0.000003143 -0.000013892 -0.000000980 -0.000006543 0.000007472 -0.000003272 -0.000002894 -0.000013847 0.000028090 0.000012411 0.000007102 -0.000003503 -0.000018110 -0.000021967 0.000006504 -0.000011296 0.000011930 -0.000013185 0.000009745 0.000012332 -0.000003325 -0.000023410 -0.000000329 -0.000005679 0.000013403 -0.000001111 0.000004732 -0.000033279 -0.000007010 0.000004985 -0.000008378 0.000010722 0.000004460 -0.000005333 0.000003960 0.000004709 0.000004820 0.000007866 0.000003658 0.000000585 -0.000001260 -0.000004573 -0.000000830 0.000014497 -0.000003322 0.000000778 0.000000815 -0.000000787 0.000005927 0.000012147 -0.000005249 262.19809999999984 AuxInfo=1/0/N:17,21,13,12,9,20,18,8,7,11,16,19,15,5,10,6,14,4,3,1,2/CRV:6.3,7.3,11.3,12.3,13.3,15.3,17.3,20.1/rA:44O1ONCCCCCCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s3s7;s8;s9s12;s1s6;s10s14;s10;s3;s15;s2s16;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000087433 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:17,21,13,12,9,20,18,8,7,11,16,19,15,5,10,6,14,4,3,1,2/CRV:6.3,7.3,11.3,12.3,13.3,15.3,17.3,20.1/rA:44O1ONCCCCCCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s3s7;s8;s9s12;s1s6;s10s14;s10;s3;s15;s2s16;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3049.inp" -scrdir="/scratch/" chk=000087433-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 000087433 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000720 0.000116 0.114497 0.026083 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.331714e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1786.5707289303 256 596 256 77 77 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 44 44 44 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 0 262.19809999999984 AuxInfo=1/0/N:17,21,13,12,9,20,18,8,7,11,16,19,15,5,10,6,14,4,3,1,2/CRV:6.3,7.3,11.3,12.3,13.3,15.3,17.3,20.1/rA:44O1ONCCCCCCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s3s7;s8;s9s12;s1s6;s10s14;s10;s3;s15;s2s16;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474414 0.000000 3.118683 6.934733 0.000000 4.269003 4.955516 2.926398 0.000000 3.669643 6.142728 2.516534 1.561764 0.000000 2.445368 6.569199 1.488240 2.528730 1.540316 0.000000 4.708425 5.556632 2.462138 1.590723 2.573535 2.935936 0.000000 5.715380 5.188521 4.328957 1.562386 2.519987 3.884905 2.574236 0.000000 3.976156 6.252904 3.890225 2.608380 1.562641 2.554248 3.993473 3.048447 0.000000 3.727136 3.690362 3.474167 1.545128 2.521060 2.956069 2.516599 2.622695 3.067675 0.000000 4.460852 6.905590 1.471227 2.616151 2.719589 2.508385 1.543580 3.707037 4.280083 3.586753 0.000000 6.081517 5.774471 5.205604 2.631716 2.853451 4.365113 3.966243 1.562486 2.548329 3.421259 4.852409 0.000000 5.130533 5.600439 5.043457 2.846821 2.596400 3.865628 4.412537 2.581177 1.551522 3.141612 5.135562 1.543608 0.000000 1.271128 5.712961 2.388108 2.998487 2.534698 1.540493 3.546300 4.454322 3.051854 2.564328 3.514835 4.917621 4.124561 0.000000 2.426789 4.221169 3.216079 2.578431 2.868786 2.582008 3.296882 3.906373 3.286229 1.437721 3.883228 4.495134 3.804407 1.492193 0.000000 4.866665 2.375496 4.776186 2.584144 3.806545 4.362943 3.369276 3.044463 4.136525 1.407286 4.697964 3.823239 3.720935 3.828077 2.440577 0.000000 3.462910 8.219811 1.465482 4.383169 3.765177 2.495649 3.810169 5.746790 4.985878 4.863149 2.511429 6.544737 6.301292 3.245684 4.357764 6.159082 0.000000 2.850744 3.741625 4.414450 3.879104 4.262409 3.875825 4.502611 5.066406 4.452603 2.469315 5.142091 5.587812 4.779587 2.494946 1.416899 2.805120 5.373576 0.000000 5.084643 1.400664 5.650061 3.890513 4.944425 5.231012 4.561429 4.447744 5.114844 2.463453 5.782491 5.073768 4.721349 4.315380 2.824563 1.417640 6.909374 2.423516 0.000000 4.255965 2.495092 5.513686 4.415705 5.143598 5.048387 5.045455 5.310854 5.260854 2.873182 5.984083 5.854285 5.192955 3.806196 2.466863 2.463862 6.582855 1.405465 1.418688 0.000000 7.142633 1.466410 8.012015 6.294095 7.384579 7.645348 6.853476 6.627490 7.414169 4.915272 8.121000 7.141389 6.812066 6.590398 5.138802 3.722874 9.196564 4.293754 2.454841 2.890303 0.000000 4.536693 7.032061 2.771467 2.160943 1.108130 2.164366 2.775293 2.674034 2.178473 3.465212 2.622837 2.973384 3.110299 3.485107 3.933459 4.665843 3.851042 5.341535 5.903434 6.199772 8.335185 0.000000 2.590105 7.539085 2.152196 3.505754 2.190453 1.111543 3.948532 4.700135 2.770998 3.969462 3.267021 4.921702 4.278673 2.162607 3.459354 5.369628 2.564414 4.630690 6.184915 5.889186 8.567441 2.523797 0.000000 5.808738 5.899373 3.413848 2.223340 3.301464 3.920834 1.106769 2.521671 4.640448 3.287178 2.176804 4.024111 4.824601 4.629907 4.288220 3.842912 4.657652 5.443863 5.108234 5.809849 7.259788 3.235083 4.864527 0.000000 4.620781 4.996896 2.771885 2.217214 3.331704 3.385059 1.104019 3.295144 4.652696 2.446347 2.155181 4.712757 5.019218 3.560449 3.067066 3.067499 4.021037 4.023046 4.029580 4.448269 6.191306 3.751981 4.461126 1.779740 0.000000 6.290513 4.491378 5.037187 2.202193 3.476575 4.709104 2.958691 1.105330 3.940361 2.767180 4.342617 2.207499 3.215131 5.035564 4.190812 2.651142 6.486915 5.140694 4.003389 5.094053 5.955818 3.742972 5.617840 2.733861 3.390886 0.000000 6.328776 6.112201 4.421503 2.165474 2.909465 4.227657 2.584987 1.107262 3.679068 3.504462 3.505857 2.181781 3.416511 5.075436 4.722356 3.991371 5.744659 5.959546 5.408697 6.269254 7.566381 2.639101 4.973138 2.166978 3.486503 1.760198 0.000000 4.577853 7.340566 4.351409 3.469055 2.179391 3.045078 4.703604 3.725523 1.107612 4.139626 4.738060 3.002265 2.189223 3.811984 4.303175 5.221556 5.247097 5.471307 6.220406 6.340618 8.502210 2.308192 2.889713 5.266732 5.486017 4.713341 4.129316 0.000000 3.257359 6.144859 4.039528 3.183960 2.206129 2.579148 4.518737 3.898417 1.106956 3.155559 4.745643 3.473976 2.182305 2.573516 2.917886 4.221089 5.008201 3.874776 4.931545 4.799501 7.147682 3.031840 2.677955 5.323486 4.980883 4.660502 4.638278 1.771547 0.000000 5.062093 7.373287 2.098803 3.555227 3.816750 3.432177 2.173447 4.590263 5.374390 4.357811 1.106886 5.853124 6.202227 4.258329 4.587597 5.331598 2.656322 5.700896 6.314888 6.488671 8.527817 3.703403 4.131802 2.558752 2.397744 5.077054 4.300637 5.834684 5.786501 0.000000 5.146327 7.681513 2.167360 3.000030 2.803072 2.897541 2.205521 3.738762 4.289005 4.269588 1.120209 4.716193 5.154210 4.203266 4.683832 5.390310 2.941954 6.026248 6.590891 6.876797 8.966174 2.253821 3.401824 2.460247 3.084810 4.523594 3.280438 4.511168 4.933811 1.783373 0.000000 6.984861 5.691254 6.228754 3.489694 3.927167 5.414214 4.760799 2.201468 3.510671 4.051364 5.803226 1.106179 2.187191 5.829687 5.215834 4.090514 7.600689 6.149313 5.242679 6.185989 7.036696 4.066075 5.998472 4.677027 5.407867 2.349511 2.776639 3.947623 4.325645 6.749746 5.690849 0.000000 6.539734 6.868549 5.394009 3.216089 3.061877 4.585096 4.360290 2.196420 2.782584 4.279413 4.977709 1.108592 2.165482 5.414798 5.252742 4.846142 6.615147 6.448321 6.129884 6.846717 8.242568 2.796151 4.962240 4.326961 5.266605 3.007984 2.307620 2.825983 3.839419 5.987143 4.592034 1.771962 0.000000 5.833276 6.333565 5.985184 3.942440 3.516108 4.714405 5.493038 3.539182 2.189123 4.195421 6.136824 2.188662 1.106807 4.961673 4.734955 4.676628 7.156893 5.591883 5.549691 5.973111 7.460520 3.896963 4.935466 5.865391 6.124548 4.122728 4.274127 2.393306 2.645141 7.221849 6.060372 2.505125 2.503883 0.000000 4.946277 4.614374 5.247252 2.923668 3.053106 4.110627 4.498182 2.835289 2.189337 2.664812 5.410246 2.176599 1.105254 3.972387 3.310263 2.963403 6.555676 4.043334 3.775673 4.264669 5.763192 3.811765 4.668980 4.980533 4.875535 3.150366 3.863469 3.067861 2.390220 6.413987 5.640567 2.524201 3.080780 1.774491 0.000000 5.857089 2.520889 5.372202 2.827916 4.215817 5.032499 3.534775 2.732372 4.554208 2.188376 5.013811 3.573121 3.862702 4.743459 3.450083 1.093361 6.805970 3.897220 2.147601 3.430625 3.985181 4.896031 6.044645 3.689685 3.358618 1.985671 3.603862 5.570838 4.851598 5.622542 5.578050 3.614692 4.602915 4.776345 3.206569 0.000000 4.178720 9.083049 2.167294 4.857227 3.995628 2.909772 4.364535 6.056550 5.133719 5.569960 2.929152 6.713411 6.520386 3.967010 5.169188 6.914067 1.118639 6.277939 7.772014 7.507042 10.122563 3.809856 2.638035 5.082210 4.792196 6.910965 5.921526 5.160102 5.262514 3.139846 2.932666 7.801826 6.598900 7.282036 6.944011 7.487667 0.000000 4.218656 8.508864 2.114373 4.936457 4.595740 3.429157 4.035838 6.282370 5.929624 5.379776 2.721587 7.260142 7.150075 4.021441 4.936634 6.560386 1.105464 5.845469 7.263285 6.960335 9.450250 4.645012 3.649010 4.773250 4.069701 6.913312 6.198374 6.253091 5.986472 2.393913 3.254593 8.278089 7.362189 8.066252 7.345378 7.165274 1.800861 0.000000 2.798484 8.287458 2.107238 4.872298 4.158741 2.673854 4.526843 6.324974 5.142876 5.068440 3.429648 7.001942 6.522634 2.988853 4.260829 6.362122 1.104204 5.080568 6.930392 6.386179 9.136264 4.446344 2.551627 5.483690 4.603902 7.048146 6.479576 5.423944 4.925587 3.629605 3.941946 8.052602 7.145397 7.320464 6.684964 7.141731 1.798445 1.787507 0.000000 2.473108 4.661734 4.703925 4.729613 4.854237 4.172211 5.271431 6.010088 4.986104 3.445542 5.663554 6.459972 5.514130 2.645180 2.152760 3.900133 5.404215 1.095592 3.428624 2.179883 4.980186 5.920420 4.737294 6.281700 4.789110 6.174856 6.866274 5.905031 4.234855 6.165928 6.557334 7.079413 7.251222 6.242469 4.841560 4.992597 6.317589 5.880750 4.897095 0.000000 4.896554 2.793893 6.454544 5.509051 6.198057 6.011840 6.088852 6.378690 6.239775 3.966860 6.989404 6.871915 6.149078 4.666831 3.453363 3.463117 7.421616 2.171999 2.198794 1.093720 2.594961 7.266727 6.793084 6.844508 5.420563 6.107229 7.345508 7.299107 5.683706 7.430293 7.915795 7.139101 7.880567 6.847856 5.172163 4.337475 8.381008 7.754184 7.125074 2.516226 0.000000 7.035266 2.133629 7.930666 6.565576 7.654453 7.719549 6.918321 7.094365 7.843538 5.153264 8.089971 7.766239 7.428106 6.589432 5.197119 4.094388 9.010801 4.225783 2.779974 2.879760 1.106929 8.616387 8.653663 7.378178 6.120132 6.466687 7.980401 8.946096 7.527308 8.376715 9.022241 7.777296 8.845313 8.157487 6.412300 4.485806 10.002449 9.162430 8.908237 4.783138 2.393450 0.000000 8.198407 2.048801 8.898250 7.000669 8.179799 8.559109 7.532186 7.141135 8.198416 5.726479 8.882207 7.638021 7.449185 7.586709 6.112785 4.423775 10.125766 5.357347 3.328441 3.961805 1.099680 9.076166 9.505964 7.808088 6.889235 6.348104 8.038300 9.272948 8.014770 9.265947 9.689094 7.391961 8.741451 8.053107 6.413829 4.441557 11.036982 10.350454 10.126505 6.075112 3.689014 1.805047 0.000000 7.014138 2.133503 8.269420 6.593847 7.504051 7.732107 7.337676 6.961051 7.328257 5.151262 8.534136 7.269671 6.727423 6.578423 5.194374 4.094105 9.420482 4.220584 2.778025 2.873810 1.106983 8.509314 8.561604 7.839404 6.750915 6.396808 7.974049 8.385337 6.935953 9.030329 9.355792 7.168534 8.367302 7.257346 5.634829 4.488034 10.320890 9.772190 9.257771 4.776027 2.384572 1.809668 1.805084 0.000000 C18H23NO2 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 0 262.19809999999984 AuxInfo=1/0/N:17,21,13,12,9,20,18,8,7,11,16,19,15,5,10,6,14,4,3,1,2/CRV:6.3,7.3,11.3,12.3,13.3,15.3,17.3,20.1/rA:44O1ONCCCCCCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s3s7;s8;s9s12;s1s6;s10s14;s10;s3;s15;s2s16;s18s19;s2;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s16;s17;s17;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4579750 0.2546700 0.2121294 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= 14878 NPrTT= 75201 LenC2= 13622 LenP2D= 44204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.60D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 252 252 252 252 252 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.331366389642 -903.454939653257 -0.123573263614 -903.567314951834 -0.112375298577 -900.513791761624 3.053523190210 -903.339174983666 -2.825383222042 -903.666666710565 -0.327491726899 -903.685041985490 -0.018375274926 -903.686731613033 -0.001689627543 -903.687411393062 -0.000679780028 -903.687433538875 -0.000022145814 -903.687436875355 -0.000003336480 -903.687665671055 -0.000228795700 -903.687667056645 -0.000001385590 -903.687666859904 0.000000196741 -903.687667119224 -0.000000259320 -903.687667136067 -0.000000016843 -903.687667138563 -0.000000002496 -903.687667138760 -0.000000000197 -903.687667138779 -0.000000000020 -903.687667138794 -0.000000000015 -903.687667139 20 8.991052592274e+02 -5.677104710985e+03 2.087741055688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589859. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.87D+02 1.48D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.37D+02 2.26D+00. 132 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 5.77D-01 5.48D-02. 132 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.30D-04 1.72D-03. 74 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.57D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.93D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.45D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.632 3.516 190.731 0.945 15.788 162.806 475.866 23.505 351.278 22.785 74.205 302.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5318.600S 2017-06-15T15:44:30.000+02:00 -18.79964 -18.73170 -13.98869 -9.97095 -9.96479 -9.95580 -9.92344 -9.92132 -9.91960 -9.91900 -9.90786 -9.90587 -9.90556 -9.90338 -9.90300 -9.90040 -9.89278 -9.89274 -9.88955 -9.88926 -9.88552 -0.97496 -0.92543 -0.84236 -0.78822 -0.75674 -0.70730 -0.70447 -0.68735 -0.67751 -0.65155 -0.64204 -0.62476 -0.58425 -0.56872 -0.55766 -0.54853 -0.53061 -0.51002 -0.49241 -0.47145 -0.45497 -0.43942 -0.43405 -0.43021 -0.41833 -0.41682 -0.41079 -0.39608 -0.38823 -0.38361 -0.38189 -0.37239 -0.36596 -0.35997 -0.35083 -0.34540 -0.34377 -0.33597 -0.33249 -0.32762 -0.32323 -0.31328 -0.30890 -0.30445 -0.30183 -0.29581 -0.29049 -0.28243 -0.26936 -0.25950 -0.25889 -0.24867 -0.22016 -0.19790 -0.19053 -0.14982 -0.07553 -0.03829 0.00929 0.03906 0.07372 0.08043 0.08720 0.09174 0.09538 0.10179 0.10336 0.10638 0.11392 0.11736 0.12108 0.12570 0.13269 0.13681 0.14077 0.14607 0.15152 0.15725 0.15988 0.16215 0.16410 0.16757 0.17198 0.17831 0.18220 0.18879 0.19109 0.19345 0.20036 0.20257 0.20988 0.21564 0.21759 0.22671 0.22804 0.22933 0.23657 0.24062 0.24430 0.24797 0.26335 0.27138 0.27713 0.28379 0.28769 0.29364 0.30306 0.30549 0.30831 0.31245 0.31892 0.31981 0.32534 0.34267 0.34675 0.35372 0.35577 0.36546 0.36628 0.37102 0.37815 0.38793 0.39201 0.39507 0.40226 0.41229 0.41666 0.42133 0.43664 0.44134 0.44534 0.45227 0.46029 0.46917 0.47557 0.48299 0.48643 0.49699 0.49885 0.51951 0.52907 0.53591 0.54073 0.55345 0.56317 0.57811 0.58090 0.59503 0.60130 0.60585 0.63259 0.63575 0.65193 0.65931 0.69010 0.69395 0.71015 0.73260 0.75418 0.76551 0.78489 0.79752 0.82222 0.82838 0.85007 0.86121 0.86612 0.88055 0.89455 0.91229 0.92113 0.92800 0.95385 0.96410 0.97414 0.98589 0.99817 1.00804 1.01976 1.02238 1.04164 1.04580 1.05440 1.06565 1.08119 1.08707 1.09957 1.10951 1.11677 1.12464 1.13143 1.14906 1.15170 1.17160 1.18301 1.19572 1.21424 1.21675 1.23387 1.23755 1.25978 1.27604 1.29843 1.30875 1.35420 1.39232 1.40643 1.44695 1.49912 1.56925 1.60881 1.69741 1.76395 1.78920 22.32644 22.49332 22.50809 22.54933 22.56694 22.58061 22.59313 22.62590 22.63687 22.65729 22.68128 22.70056 22.70751 22.72097 22.72901 22.75389 22.76727 22.81250 31.56853 41.55373 41.58948 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 O O N 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 -0.235172 -0.263475 -0.090141 0.278746 -0.199811 -0.286385 -0.498558 -0.561934 -0.458400 0.412765 -0.418342 -0.406668 -0.420209 0.048453 0.147632 -0.566207 -0.643556 -0.406563 0.316186 -0.386819 -0.535609 0.232883 0.249604 0.205739 0.236505 0.215388 0.211354 0.199419 0.234957 0.226086 0.181898 0.204333 0.196980 0.199946 0.230287 0.252627 0.195106 0.218289 0.261922 0.280181 0.245728 0.224686 0.245912 0.224238 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 N C C C C C C C C C C C C C C C C C C -0.235172 -0.263475 -0.090141 0.278746 0.033073 -0.036780 -0.056314 -0.135193 -0.024024 0.412765 -0.010358 -0.005356 0.010024 0.048453 0.147632 -0.313580 0.031760 -0.126382 0.316186 -0.141091 0.159228 0.00000 5.77652557e-01 8.92284568e-01 7.07760292e-01 2.68631723e+02 3.51574533e+00 1.90731270e+02 9.44637985e-01 1.57876646e+01 1.62805614e+02 -12.9132 -8.1443 -0.0007 -0.0005 0.0006 7.6002 37.0649 46.0976 73.1440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0375 45.7550 73.1246 87.7451 95.1726 127.5594 158.9924 173.2940 181.4535 198.3520 215.5467 224.4988 237.2803 267.6880 273.0889 292.1278 306.1255 318.9553 349.8108 376.6624 403.6682 408.7048 422.4829 462.9875 481.3812 514.2306 528.6386 552.9037 560.4274 580.4022 640.2277 642.1923 686.8018 691.0484 716.8467 752.1836 768.9831 783.9402 829.5335 841.2852 844.4255 869.5599 886.2604 888.8549 896.8414 920.4799 968.8568 981.2422 986.8831 998.4317 1008.9667 1019.6171 1052.9621 1061.1949 1066.2845 1075.5342 1102.8418 1111.3163 1111.4799 1114.3924 1129.2294 1135.2928 1149.2138 1156.3052 1161.3977 1172.9971 1189.8972 1207.1428 1219.3551 1232.5511 1242.0658 1261.1580 1265.2119 1275.4262 1287.0939 1298.5878 1309.5093 1318.7874 1325.0615 1332.3103 1338.4848 1345.9348 1348.2441 1355.4985 1365.4165 1373.6873 1425.9630 1434.1130 1437.7516 1466.7044 1466.7833 1467.6911 1468.8664 1471.3404 1472.6606 1475.4704 1479.3395 1480.0179 1487.7193 1491.4581 1554.5362 1573.7244 1620.3908 2839.3978 2865.2690 2947.4173 2964.6385 2969.9889 2974.1004 2983.3248 2987.5482 2993.8827 2997.5418 3016.7326 3017.7210 3024.3701 3027.3336 3046.9688 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