Gaussian 09 GINC-KIMIK2063 CBGUSER 000134225 EM64L-G09RevD.01 13-Jul-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 234.18799999999987 0 1 AuxInfo=1/0/N:10,14,18,19,6,7,12,13,16,17,4,5,8,9,11,15,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3/rA:44ONCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s1s11;s11;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31963.inp" -scrdir="/scratch/" chk=000134225.chk nprocshared=4 mem=3GB #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 000134225 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 15 44 3 8 9 4 5 11 6 20 21 7 22 23 10 24 25 10 26 27 12 28 29 13 30 31 32 33 15 16 14 34 35 14 36 37 38 39 17 18 40 19 41 19 42 43 1.3626 0.9725 1.4627 1.4697 1.4697 1.557 1.5575 1.5412 1.5305 1.092 1.094 1.5329 1.0949 1.0914 1.5247 1.0964 1.0963 1.5247 1.0901 1.0976 1.5295 1.0948 1.0946 1.5296 1.0902 1.0915 1.096 1.0972 1.3921 1.3922 1.5244 1.0961 1.0975 1.5244 1.0978 1.0963 1.0956 1.0969 1.3949 1.395 1.0801 1.3948 1.0867 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 8 2 2 2 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 10 10 24 5 5 5 10 10 26 2 2 2 12 12 28 2 2 2 13 13 30 6 6 6 7 7 32 3 3 15 8 8 8 14 14 34 9 9 9 14 14 36 12 12 12 13 13 38 1 1 11 11 11 18 15 15 19 16 16 19 17 17 18 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 44 8 9 9 4 5 11 5 11 11 6 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 7 32 33 32 33 33 15 16 16 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 11 17 17 18 40 40 19 41 41 19 42 42 18 43 43 109.0558 110.466 110.4753 111.1888 107.4201 107.2065 107.4256 106.6144 112.6021 115.2041 112.5098 113.8029 112.943 101.9423 108.8163 106.0618 113.2929 113.4226 113.8757 106.7386 102.5912 106.0108 111.2297 109.5969 110.1273 109.31 109.8493 106.6146 111.8448 114.3776 108.6593 107.8848 108.6072 105.1338 111.1382 113.0643 112.8179 106.2217 105.7272 107.3794 111.1482 113.774 115.2283 102.0853 104.4895 108.9292 111.895 109.8261 109.268 109.8209 109.2365 106.6504 120.5418 119.0693 120.389 111.3412 109.8602 109.5371 109.6285 109.4649 106.9047 111.3213 109.6148 110.0163 109.3208 109.618 106.8423 110.456 110.0762 109.5252 110.0797 109.5329 107.1067 120.9574 119.2402 119.8025 119.8058 124.56 115.3633 120.0043 120.7803 119.2153 119.9957 120.073 119.9175 120.0027 120.0054 119.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 2 2 4 4 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 16 16 3 3 15 15 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 1 1 11 11 11 11 40 40 15 15 41 41 16 16 42 42 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 17 17 17 17 18 18 18 18 15 15 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 17 4 5 11 4 5 11 12 28 29 12 28 29 13 30 31 13 30 31 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 15 16 15 16 15 16 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 1 17 1 17 18 40 18 40 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 43 179.9889 -0.0227 -178.6216 -64.3615 60.0018 -55.1747 59.0854 -176.5514 -178.0104 62.6387 -59.4585 58.9569 -60.394 177.5088 178.0003 63.4365 -63.3912 -58.9724 -173.5362 59.6361 172.0505 56.734 -64.2699 57.3946 -57.9219 -178.9258 -69.8765 174.8069 53.803 -170.6815 67.4329 -53.9307 -55.881 -177.7666 60.8698 69.831 -52.0546 -173.4183 58.0875 -121.9246 -59.9822 120.0057 177.454 -2.5581 -58.0394 -179.0282 63.9884 64.2495 -56.7392 -173.7227 176.0164 55.0277 -61.9558 54.9245 -68.0936 174.8058 -179.5257 57.4562 -59.6444 -68.2844 168.6975 51.5969 53.735 175.9681 -67.3722 174.8919 -62.875 53.7847 -68.454 53.7791 170.4388 -52.1659 -174.402 68.9595 74.4623 -47.7738 -164.4123 -172.0778 65.6861 -50.9524 -55.803 -177.4434 65.4126 67.559 -54.0813 -171.2254 -178.543 59.8167 -57.3274 55.8186 -65.2553 177.539 177.4777 56.4038 -60.8019 -69.0702 169.8559 52.6502 -0.0167 179.9949 179.9955 0.0072 -179.9902 6.2746 -0.0023 -173.7375 52.3249 174.0919 -68.3987 174.0998 -64.1332 53.3762 -68.9329 52.8341 170.3435 -52.3231 -174.088 68.396 68.9226 -52.8423 -170.3583 -174.2747 63.9604 -53.5556 -179.997 -0.074 -0.0084 179.9146 -0.0013 -178.6478 174.291 -4.3555 0.0049 179.6772 -179.9193 -0.247 0.0 -179.6724 178.6487 -1.0238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13530 NPrTT= 67635 LenC2= 12668 LenP2D= 41355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.73D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00514 0.00535 0.00588 0.00662 0.00673 0.00928 0.01337 0.01510 0.01598 0.01835 0.02136 0.02150 0.02157 0.02158 0.02159 0.02163 0.02178 0.02223 0.02327 0.02506 0.02776 0.02853 0.03777 0.03980 0.04094 0.04242 0.04426 0.04600 0.04793 0.04854 0.04999 0.05045 0.05094 0.05464 0.05696 0.05842 0.05861 0.05988 0.06212 0.06406 0.06795 0.07713 0.07889 0.07911 0.07974 0.08011 0.08076 0.08182 0.08245 0.08387 0.08553 0.08727 0.08794 0.09042 0.09144 0.09310 0.10158 0.11876 0.12010 0.12202 0.12297 0.13700 0.15609 0.15703 0.15989 0.15999 0.16000 0.16066 0.16813 0.17200 0.17596 0.21308 0.21943 0.21976 0.22593 0.23877 0.24962 0.25652 0.26555 0.27525 0.28058 0.28355 0.28951 0.29062 0.29280 0.29364 0.29599 0.30888 0.32090 0.32896 0.33631 0.33932 0.33936 0.33965 0.34002 0.34025 0.34060 0.34087 0.34104 0.34119 0.34126 0.34167 0.34207 0.34283 0.34440 0.34539 0.34651 0.34661 0.34986 0.35038 0.35190 0.35248 0.35271 0.35818 0.38848 0.40016 0.42489 0.43869 0.44081 0.46315 0.46501 0.47880 0.49728 0.51435 0.52846 RFO step: Lambda=-3.40121525D-07. 1 2 3 0.00217827 0.00000265 0.00000000 0.00000178 0.00000051 0.00000051 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 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 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 2.66432 1.87151 2.86802 2.80332 2.79640 2.95546 2.97096 2.93916 2.92108 2.09286 2.07975 2.93350 2.09103 2.09688 2.92008 2.09300 2.09399 2.92069 2.09140 2.09482 2.91695 2.12091 2.08633 2.92279 2.08026 2.12464 2.09289 2.09801 2.70220 2.68092 2.91878 2.09368 2.09230 2.91742 2.09239 2.09403 2.09182 2.09867 2.67709 2.67052 2.06583 2.66401 2.07742 2.66438 2.06932 2.06998 1.91563 2.00067 2.07316 1.94210 1.93664 1.93904 1.83773 1.85078 1.92722 1.97432 1.96331 1.89320 1.91498 1.86455 1.93987 1.88511 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1.91345 1.93516 1.90633 1.93171 1.90945 1.86697 2.08684 2.07511 2.12124 2.15244 2.07250 2.05817 2.10839 2.08284 2.09195 2.08513 2.09417 2.10388 2.07772 2.09465 2.11080 -3.08390 0.05873 -3.00925 -0.95409 1.18899 -0.65222 1.40295 -2.73716 -2.82220 1.35530 -0.71210 1.04660 -1.05909 -3.12649 2.87790 0.79495 -1.28878 -1.02411 -3.10705 1.09240 3.11336 1.05447 -1.00088 1.00544 -1.05345 -3.10880 -1.13936 3.08493 1.02958 -3.02400 1.07037 -0.92925 -0.91799 -3.10682 1.17675 1.19689 -0.99193 -2.99155 1.15150 -1.91325 -0.93953 2.27890 -3.01107 0.20737 -1.08828 3.07869 1.03583 0.98742 -1.12879 3.11154 3.03985 0.92364 -1.11922 0.90204 -1.20760 3.03911 3.10363 0.99398 -1.04249 -1.16986 3.00368 0.96721 0.99088 3.12485 -1.11059 3.09589 -1.05331 0.99443 -1.13723 0.99675 3.04449 -0.89807 -3.04015 1.19614 1.22841 -0.91368 -2.96057 -3.02494 1.11616 -0.93073 -1.00485 -3.13540 1.09589 1.14004 -0.99051 -3.04241 -3.10591 1.04673 -1.00517 0.97805 -1.12240 3.11708 3.07610 0.97565 -1.06805 -1.17588 3.00686 0.96316 0.05501 -3.08765 3.12421 -0.01845 3.08464 -0.04398 0.01537 -3.11325 0.94422 3.08228 -1.14781 3.06058 -1.08455 0.96854 -1.14658 0.99148 3.04457 -0.93799 -3.07810 1.15213 1.15024 -0.98988 -3.04283 -3.06089 1.08218 -0.97077 -3.13245 0.00550 0.01020 -3.13503 -0.00363 -3.14151 3.12509 -0.01279 0.00245 3.14027 -3.13549 0.00233 -0.00570 3.13970 3.13216 -0.00563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000022 0.009943 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.001126e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 15 44 3 8 9 4 5 11 6 20 21 7 22 23 10 24 25 10 26 27 12 28 29 13 30 31 32 33 15 16 14 34 35 14 36 37 38 39 17 18 40 19 41 19 42 43 1.4099 0.9904 1.5177 1.4835 1.4798 1.564 1.5722 1.5553 1.5458 1.1075 1.1006 1.5523 1.1065 1.1096 1.5452 1.1076 1.1081 1.5456 1.1067 1.1085 1.5436 1.1223 1.104 1.5467 1.1008 1.1243 1.1075 1.1102 1.4299 1.4187 1.5446 1.1079 1.1072 1.5438 1.1072 1.1081 1.1069 1.1106 1.4167 1.4132 1.0932 1.4097 1.0993 1.4099 1.095 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 15 3 3 8 2 2 2 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 10 10 24 5 5 5 10 10 26 2 2 2 12 12 28 2 2 2 13 13 30 6 6 6 7 7 32 3 3 15 8 8 8 14 14 34 9 9 9 14 14 36 12 12 12 13 13 38 1 1 11 11 11 18 15 15 19 16 16 19 17 17 18 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 44 8 9 9 4 5 11 5 11 11 6 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 7 32 33 32 33 33 15 16 16 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 11 17 17 18 40 40 19 41 41 19 42 42 18 43 43 109.7577 114.6297 118.783 111.2742 110.961 111.0989 105.2943 106.0416 110.4217 113.1204 112.4892 108.4721 109.7203 106.8306 111.1465 108.0086 115.2548 111.05 106.0754 109.6348 108.4543 105.8611 110.3631 109.1239 110.3269 110.2115 109.9457 106.8032 112.2899 110.084 109.139 108.3971 110.1636 106.6073 111.0823 111.7772 108.8294 107.9553 109.7247 107.3915 110.6659 109.6687 112.132 108.2253 108.4854 107.5356 110.4748 110.8558 108.8933 110.0575 109.5824 106.8964 122.0637 121.9931 115.8063 110.3275 109.3862 108.7504 110.7414 109.7119 107.8647 111.49 108.2072 109.0971 109.4039 110.6834 107.8569 109.6416 110.885 109.2137 110.6732 109.3996 106.9722 119.5698 118.8876 121.5426 123.3274 118.7495 117.9191 120.8005 119.3418 119.8574 119.4703 119.9932 120.5362 119.0448 120.0187 120.9361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 44 44 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 2 2 4 4 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 16 16 3 3 15 15 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 1 1 11 11 11 11 40 40 15 15 41 41 16 16 42 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 17 17 17 17 18 18 18 15 15 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 17 4 5 11 4 5 11 12 28 29 12 28 29 13 30 31 13 30 31 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 15 16 15 16 15 16 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 1 17 1 17 18 40 18 40 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 -176.6719 3.3747 -172.212 -54.5023 68.3073 -37.1981 80.5117 -156.6788 -161.6623 77.6875 -40.7567 60.0126 -60.6376 -179.0818 164.9122 45.5852 -73.8073 -58.6872 -178.0143 62.5933 178.4161 60.4666 -57.3086 57.6686 -60.2809 -178.0561 -65.2216 176.8289 59.0537 -173.2978 61.2759 -53.2857 -52.6395 -178.0658 67.3726 68.5275 -56.8988 -171.4604 66.0038 -109.5636 -53.8347 130.598 -172.4932 11.9395 -62.399 176.3531 59.3049 56.5153 -64.7326 178.2192 174.1171 52.8692 -64.1791 51.6967 -69.1707 174.1491 177.8508 56.9834 -59.6969 -67.0007 172.1319 55.4516 56.7584 179.0352 -63.6344 177.3575 -60.3657 56.9646 -65.1707 57.1062 174.4365 -51.4314 -174.1754 68.548 70.4025 -52.3415 -169.6181 -173.3019 63.9541 -53.3225 -57.6143 -179.6691 62.7573 65.2667 -56.7881 -174.3616 -177.9913 59.9539 -57.6196 56.0189 -64.3366 178.5673 176.2126 55.8571 -61.239 -67.393 172.2515 55.1554 3.1797 -176.8682 179.0043 -1.0436 176.7014 -2.5598 0.8736 -178.3876 54.0963 176.6023 -65.7624 175.3481 -62.1458 55.4895 -65.6963 56.8097 174.4451 -53.7166 -176.3485 66.0283 65.9331 -56.6987 -174.3219 -175.3497 62.0184 -55.6048 -179.4783 0.3158 0.5693 -179.6367 -0.2063 -179.9938 179.0607 -0.7268 0.1493 179.9212 -179.6437 0.1282 -0.329 179.9012 179.4573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:10,14,18,19,6,7,12,13,16,17,4,5,8,9,11,15,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3/rA:44ONCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s1s11;s11;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.881159 0.000000 2.880602 1.462705 0.000000 3.031419 2.434623 1.557005 0.000000 4.426229 2.431698 1.557502 2.497370 0.000000 4.050389 3.809983 2.567329 1.530468 2.941344 0.000000 5.210429 3.815526 2.581425 2.942433 1.532895 2.526485 0.000000 3.666420 1.469692 2.408901 3.762934 2.877007 4.967265 4.340089 0.000000 4.014024 1.469709 2.409052 2.781094 2.818876 4.149127 4.166995 2.425176 0.000000 5.248152 4.282717 3.016581 2.521289 2.532547 1.524675 1.524701 5.204939 4.424270 0.000000 2.397101 2.421781 1.541208 2.577617 2.616402 3.181338 3.244265 2.824545 3.747740 3.807495 0.000000 4.405422 2.473963 3.772925 4.906585 4.269334 6.263703 5.781141 1.529467 2.900307 6.567412 4.203358 0.000000 4.707950 2.474205 3.773207 4.176210 4.229346 5.615462 5.648306 2.900716 1.529563 5.947297 4.892341 2.504375 0.000000 5.245625 2.922599 4.291468 5.132514 4.574612 6.530554 6.094887 2.521948 2.521664 6.725226 5.148616 1.524442 1.524365 0.000000 1.362575 2.972256 2.548312 3.144039 3.908765 3.863711 4.544420 3.432230 4.338122 4.848684 1.392117 4.490116 5.237425 5.539584 0.000000 3.665895 3.503816 2.529520 3.636779 2.887885 3.806331 3.129703 3.484617 4.765726 4.035588 1.392179 4.929526 5.934350 5.970247 2.415982 0.000000 2.378915 4.272990 3.830050 4.444692 5.025274 4.913804 5.485611 4.447293 5.686380 5.862321 2.411232 5.415389 6.503329 6.638890 1.394912 2.789678 0.000000 4.152308 4.658526 3.817676 4.805933 4.279707 4.868849 4.385900 4.487988 6.019050 5.209959 2.411387 5.785068 7.076765 7.002386 2.789815 1.394982 2.415915 0.000000 3.653941 4.969085 4.325427 5.134258 5.174155 5.341678 5.420693 4.894816 6.406176 6.015252 2.784301 5.998268 7.322400 7.297098 2.416014 2.415987 1.394800 1.394821 0.000000 3.846892 2.710818 2.233638 1.092000 2.758702 2.055836 3.261095 4.090603 2.438425 2.677913 3.544372 5.055435 3.797281 4.949725 4.138316 4.564736 5.480350 5.809136 6.192218 0.000000 2.369848 2.757705 2.224665 1.094012 3.485439 2.149249 3.967469 4.132841 3.212478 3.458294 2.825083 5.103100 4.365912 5.395288 2.870892 4.063575 4.132047 5.034356 5.062052 1.746537 0.000000 4.891561 2.786900 2.231646 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3.858132 5.026366 4.509882 6.386575 6.023841 1.543584 2.936724 6.805277 4.192805 0.000000 4.477358 2.489472 3.895973 4.307425 4.734450 5.844449 6.166018 2.915363 1.546672 6.423434 4.820655 2.524304 0.000000 5.261683 2.949199 4.447997 5.286293 5.057586 6.767179 6.597042 2.534705 2.554428 7.176220 5.171521 1.544553 1.543833 0.000000 1.409898 3.088476 2.612494 3.114623 3.953311 3.707304 4.546611 3.768581 4.309795 4.783906 1.429940 4.552443 5.035426 5.505863 0.000000 3.713829 3.478502 2.601893 3.745513 2.947167 3.931516 3.307331 3.529392 4.907666 4.232245 1.418680 4.768161 5.898793 5.963719 2.413220 0.000000 2.434034 4.363213 3.918330 4.466566 5.088686 4.812246 5.523207 4.756763 5.643925 5.842344 2.484168 5.386468 6.221162 6.517308 1.416655 2.789600 0.000000 4.229184 4.654607 3.919126 4.937071 4.354582 4.996194 4.558073 4.572910 6.118840 5.403762 2.492540 5.574145 6.945178 6.912558 2.819688 1.413180 2.430061 0.000000 3.732279 5.020372 4.440618 5.232858 5.261131 5.371988 5.538412 5.107881 6.434570 6.115682 2.886592 5.856061 7.089256 7.164485 2.457537 2.438334 1.409731 1.409930 0.000000 3.796656 2.772198 2.184058 1.107494 2.707760 2.146460 3.243035 4.117095 2.610381 2.703275 3.510709 5.184004 4.051130 5.144300 4.132905 4.636925 5.518210 5.912601 6.284935 0.000000 2.161435 2.763613 2.195171 1.100554 3.478645 2.197281 4.002052 4.196117 3.074355 3.501909 2.790230 5.079587 4.178346 5.296093 2.803618 4.141920 4.132269 5.148188 5.145882 1.786451 0.000000 5.002448 2.827696 2.223916 3.492396 1.106526 3.963850 2.188273 2.689097 3.762146 3.523063 2.856090 4.209546 4.980047 4.959974 4.255422 2.770237 5.218126 4.096069 5.165673 3.740083 4.363750 0.000000 5.050160 2.687183 2.160806 2.739776 1.109621 3.366902 2.175209 3.189168 2.942025 2.859352 3.521404 4.570425 4.386774 4.787577 4.754736 4.018055 5.994924 5.429591 6.285542 2.474552 3.725328 1.768277 0.000000 4.226506 4.711449 3.533496 2.176667 3.969189 1.107569 3.503857 6.010847 4.979448 2.190216 4.074214 7.196471 6.338935 7.429340 4.417848 4.968405 5.482067 5.944691 6.168689 2.498299 2.483525 5.019602 4.209988 0.000000 3.533247 4.242759 2.833776 2.192547 3.338762 1.108091 2.825861 5.301719 5.025630 2.187198 2.761200 6.579270 6.360208 7.173799 3.193526 3.399411 4.063762 4.239103 4.525125 3.077975 2.573413 4.171943 4.027027 1.778807 0.000000 5.147869 4.366273 2.971105 3.449854 2.194200 2.847739 1.106721 4.781266 5.341067 2.166395 3.030490 6.303689 6.752991 7.092274 4.266489 2.701386 5.002807 3.758637 4.805548 4.003811 4.346896 2.509062 3.093667 3.848429 2.688151 0.000000 6.266060 4.722620 3.573713 3.936015 2.183343 3.501803 1.108533 5.072872 5.315930 2.190609 4.265593 6.597313 6.787740 7.109615 5.602660 4.129923 6.541938 5.332085 6.438070 4.005450 5.012423 2.512889 2.468571 4.349320 3.855692 1.776222 0.000000 5.091146 2.166948 2.964643 4.296058 2.848627 5.407814 4.353078 1.122340 2.741560 5.364695 3.709209 2.170350 3.325760 2.798175 4.696101 4.029146 5.703367 5.167648 5.914400 4.322540 4.816316 2.357084 2.801245 6.335738 5.728097 4.772604 4.695899 0.000000 4.054144 2.115829 2.631238 4.145483 3.063493 5.144165 4.383852 1.104037 3.394651 5.406629 2.550271 2.179879 3.918648 3.493193 3.352696 2.710052 4.105774 3.603535 4.222372 4.610651 4.461383 2.553500 3.592245 6.134648 5.120769 4.411610 4.996562 1.794235 0.000000 3.685962 2.120890 2.752425 2.472261 3.639143 3.951342 4.755023 3.399241 1.100824 4.609312 4.000107 3.920658 2.160789 3.491248 4.337500 5.255532 5.724627 6.456107 6.657092 1.999272 2.438349 4.332513 3.257449 4.294247 4.652324 5.450951 5.466402 3.754999 4.220912 0.000000 4.916248 2.169672 3.003335 3.385904 3.192273 4.713648 4.534837 2.762550 1.124312 4.836776 4.404248 3.381606 2.181509 2.849118 5.157392 5.328381 6.494557 6.634405 7.142963 2.813625 3.810484 3.576270 2.487008 5.290106 5.440916 5.343799 4.952622 2.580600 3.757712 1.794910 0.000000 5.863139 5.496330 4.071159 3.508265 3.526990 2.198383 2.188481 6.381251 5.994712 1.107507 4.560346 7.841111 7.522304 8.269084 5.465959 4.791043 6.363812 5.797668 6.517244 3.729067 4.362835 4.354133 3.874187 2.545613 2.521137 2.454453 2.557156 6.367270 6.316374 5.677370 5.935545 0.000000 5.646615 4.625510 3.490695 2.796028 2.888010 2.175170 2.184391 5.602039 4.744506 1.110218 4.545333 6.971975 6.279564 7.113519 5.519186 5.101741 6.695809 6.358992 7.067312 2.497502 3.770336 3.882167 2.731188 2.495078 3.094698 3.081717 2.483071 5.466829 5.838022 4.390532 4.509973 1.781541 0.000000 5.581354 3.446609 4.674818 5.971766 5.101592 7.252656 6.591016 2.178415 3.936088 7.541883 4.880573 1.107929 3.496006 2.196641 5.311435 5.184461 5.975704 5.864728 6.237922 6.141007 6.101737 4.580301 5.189677 8.126315 7.394019 6.804945 7.055337 2.470903 2.510204 4.967645 4.196340 8.545476 7.734329 0.000000 4.085205 2.757985 4.045889 5.112335 4.998292 6.468163 6.433293 2.169625 3.344801 7.107204 4.073281 1.107198 2.809218 2.182922 4.082664 4.733697 4.768133 5.343564 5.363479 5.428819 4.950931 4.791159 5.207629 7.227974 6.534459 6.596102 7.139770 3.083711 2.484891 4.139159 4.060445 8.113000 7.374783 1.790537 0.000000 3.886607 2.755648 4.088785 4.378917 5.215537 5.914416 6.577905 3.333363 2.165265 6.731472 4.748929 2.806566 1.107245 2.178354 4.642293 5.921538 5.736455 6.822576 6.745605 4.311170 3.979841 5.513488 5.044201 6.339725 6.309867 7.050925 7.328971 4.019653 4.156296 2.443132 3.086166 7.797202 6.698802 3.831517 2.637694 0.000000 5.336963 3.438644 4.729100 4.908123 5.441662 6.416234 6.814479 3.911499 2.177516 6.940573 5.795623 3.495867 1.108113 2.195408 6.017245 6.905973 7.241045 8.000997 8.152456 4.434594 4.779277 5.761804 4.908891 6.783732 7.056148 7.512331 7.360726 4.130591 4.959666 2.492872 2.467984 8.036328 6.632864 4.355206 3.834997 1.790635 0.000000 5.888218 3.946300 5.461684 6.245531 6.149908 7.752876 7.687562 3.504419 3.517785 8.241097 6.064194 2.197720 2.194396 1.106941 6.226717 6.853470 7.128497 7.686605 7.815937 6.114634 6.132356 6.027674 5.892301 8.369660 8.128580 8.151915 8.213631 3.815686 4.347580 4.331152 3.859671 9.334212 8.176330 2.564745 2.514758 2.505394 2.559330 0.000000 6.076611 3.378759 4.757703 5.628531 5.030406 7.043039 6.561257 2.816512 2.844377 7.224168 5.657728 2.178992 2.180769 1.110566 6.216281 6.332645 7.277313 7.378538 7.810057 5.338676 5.825165 4.853272 4.589966 7.731951 7.542530 7.151412 6.909371 2.617603 3.820525 3.840353 2.683890 8.313167 7.053665 2.498635 3.094573 3.092921 2.500800 1.782240 0.000000 4.610466 3.708506 2.792376 4.024576 2.516375 4.117181 2.773194 3.571695 5.048556 4.008529 2.167860 4.952786 6.138917 6.098334 3.410555 1.093191 3.882406 2.153797 3.415909 4.746979 4.656358 2.081702 3.581354 5.211655 3.751650 2.171956 3.375343 3.760657 2.801506 5.487378 5.239562 4.539561 4.819397 5.254472 5.149748 6.350135 7.093187 7.055127 6.277355 0.000000 2.650886 5.093506 4.788886 5.143885 6.072936 5.512964 6.514789 5.551798 6.248454 6.688095 3.470944 5.971395 6.659544 7.022881 2.177544 3.888850 1.099325 3.428756 2.176907 6.174481 4.605820 6.257420 6.921942 6.029339 4.764284 6.022694 7.560857 6.567388 4.982691 6.238439 7.192409 7.185750 7.511322 6.585607 5.200233 6.014138 7.640332 7.512648 7.882870 4.981690 0.000000 5.324123 5.524464 4.779277 5.852760 4.936832 5.789769 4.994713 5.257325 6.990703 5.983558 3.472865 6.261789 7.824376 7.658047 3.914541 2.177925 3.429206 1.095038 2.180801 6.785205 6.161247 4.512700 6.018416 6.760102 5.023406 4.088320 5.600975 5.708275 4.221075 7.394850 7.404911 6.263317 6.958379 6.395319 6.110580 7.771921 8.881605 8.429180 8.037873 2.472538 4.343163 0.000000 4.607950 6.071393 5.535878 6.294145 6.324028 6.361242 6.532602 6.077925 7.481029 7.104113 3.981926 6.709160 8.052596 8.063618 3.447854 3.439213 2.175380 2.185333 1.095385 7.358380 6.154918 6.175091 7.361294 7.106900 5.448950 5.724976 7.395578 6.887758 5.149949 7.706159 8.208905 7.421059 8.088677 7.002681 6.143695 7.650180 9.124784 8.641157 8.739534 4.327392 2.505029 2.529424 0.000000 0.990360 3.980088 3.934376 3.861353 5.471568 4.616132 6.121926 4.886747 4.731995 5.994702 3.276300 5.209133 5.075806 5.830167 1.978042 4.390508 2.449366 4.642121 3.854778 4.708154 2.999087 5.931508 6.038219 4.934498 4.255492 6.002399 7.208197 5.918626 4.768500 4.477191 5.782017 6.683973 6.559591 6.103229 4.478442 4.319476 5.906792 6.316860 6.736302 5.370831 2.230678 5.720631 4.550822 0.000000 0.4590567 0.3382886 0.2604198 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= 236 236 236 236 236 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 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= 13530 NPrTT= 67635 LenC2= 12624 LenP2D= 40975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -791.220930483124 -791.380206890210 -0.159276407087 -791.638261864272 -0.258054974062 -791.638689137624 -0.000427273351 -791.647875702147 -0.009186564524 -791.648348019486 -0.000472317339 -791.648393707922 -0.000045688435 -791.648399619493 -0.000005911572 -791.648989638555 -0.000590019062 -791.648993174969 -0.000003536414 -791.648991751216 0.000001423753 -791.648993710193 -0.000001958977 -791.648993742931 -0.000000032738 -791.648993743806 -0.000000000875 -791.648993743943 -0.000000000136 -791.648993744021 -0.000000000078 -791.648993744 16 7.888607500464e+02 -4.998637841116e+03 1.839826883794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 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. 2.46727488e-01 2.54125897e-01 2.90880025e-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 8 7 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 -0.022187334 -0.009760238 0.017346107 -0.017529422 0.006109513 -0.000273029 -0.004299254 -0.017196881 0.006652415 0.019227004 -0.010752673 0.006232841 0.033003131 -0.012297981 -0.011699536 0.008310658 0.002965128 0.000217393 0.002660342 -0.010987719 -0.003365440 -0.016388709 0.020983244 0.001871867 -0.030579255 0.021100424 0.015589951 0.002000643 -0.005395341 0.001107498 -0.025721787 -0.040291276 -0.006535208 -0.002511168 0.003669325 0.002189134 -0.004033636 0.009176513 0.000534014 -0.004283035 0.002872434 0.000647519 0.014158443 0.005483152 -0.005455528 0.011609747 0.014736656 -0.007306221 0.009697147 0.007722188 -0.001632801 0.009269762 0.002659012 -0.009627989 0.009475597 0.006266978 -0.000163068 -0.010850849 0.002873028 -0.004517931 -0.000752903 0.009460780 0.000978052 -0.001441734 0.007411525 -0.003430392 -0.008861008 0.003770235 0.007413094 0.000272388 -0.003094273 0.006916284 0.008056140 0.002623039 -0.000972461 0.007141007 0.006720395 -0.001173022 -0.002229026 -0.004733807 -0.006670860 -0.000306151 -0.008519184 -0.011643730 0.009801998 -0.003282451 0.003075523 0.010377021 -0.005504815 0.002049995 0.001648862 -0.010577500 -0.011550989 0.005073645 -0.005964422 -0.000969375 -0.007391135 -0.004562495 0.001976586 0.001160107 0.004121930 -0.006749186 0.001758549 0.003111606 0.005802221 0.001940604 0.003561186 0.005251587 -0.004737817 -0.006370572 0.001321601 -0.006630816 0.004286626 0.000042075 -0.002173772 -0.004436006 -0.007226041 -0.006563015 -0.008242154 -0.000297900 0.000592601 0.005309838 0.006820652 0.003917072 -0.000297675 -0.005073920 0.005167036 0.004220555 0.000091697 0.003152322 0.011052155 0.012206522 0.040291276 0.009620812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -791.684986812408 -791.685233910551 -0.000247098143 -791.685230633136 0.000003277415 -791.685235721564 -0.000005088428 -791.685257917119 -0.000022195555 -791.685260673366 -0.000002756247 -791.685259622136 0.000001051230 -791.685260976059 -0.000001353923 -791.685260992054 -0.000000015995 -791.685260992358 -0.000000000304 -791.685260992447 -0.000000000088 -791.685260992517 -0.000000000071 -791.685260993 12 7.874561668955e+02 -4.942263284246e+03 1.812517659843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785798 -13.966818 -9.962393 -9.931872 -9.906743 -9.904699 -9.904051 -9.899977 -9.897765 -9.897708 -9.895959 -9.881310 -9.880458 -9.879325 -9.878289 -9.876773 -9.876576 -9.875565 -9.871120 -0.964127 -0.823475 -0.769818 -0.738392 -0.701662 -0.679118 -0.666949 -0.663129 -0.652988 -0.637062 -0.570328 -0.560193 -0.548366 -0.541451 -0.524831 -0.511400 -0.490974 -0.480995 -0.465068 -0.438756 -0.427051 -0.415496 -0.400150 -0.394633 -0.387412 -0.382910 -0.376577 -0.367904 -0.364488 -0.359532 -0.346899 -0.343772 -0.339436 -0.333624 -0.325358 -0.320391 -0.309879 -0.306587 -0.303341 -0.288003 -0.286202 -0.285638 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2.274550 2.222170 2.121240 2.262934 2.198451 1.965299 1.787176 2.088449 2.017248 1.948037 2.276291 2.063208 2.284496 1.977947 3.145654 2.118782 1.858592 2.190831 2.813413 2.198664 2.497648 1.977402 1.990350 2.254912 2.159095 2.293403 2.702815 2.983776 2.869385 2.692475 2.876131 3.006769 2.885947 2.916648 2.936604 2.970542 2.962561 3.008255 3.035580 2.985145 2.955208 2.956277 3.022798 2.851278 2.825980 2.722548 2.666728 2.752453 2.647907 2.697064 2.661308 2.687718 2.680797 2.790846 2.757081 2.745631 2.746758 2.740658 2.810300 2.832129 2.774582 2.813328 2.999395 2.758807 3.005034 2.839268 2.765890 3.184966 2.931139 2.951993 2.960115 4.290817 5.121981 57.407595 57.414233 57.418455 57.409231 57.405736 57.412670 57.400367 57.411735 57.400817 57.396177 57.370735 57.382213 57.375035 57.403100 57.392224 57.395836 57.383921 80.069819 105.844739 7.874561668955D+02 PT7960.500S 2017-07-13T04:37:13.000+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 N 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 -0.396918 -0.107228 0.458866 -0.557080 -0.580973 -0.406768 -0.440640 -0.373275 -0.364684 -0.410085 0.215497 -0.432276 -0.442589 -0.405552 0.193266 -0.341205 -0.459574 -0.317839 -0.219530 0.198596 0.267043 0.218276 0.227784 0.192931 0.215355 0.224194 0.190760 0.177826 0.231456 0.208845 0.169003 0.204307 0.188573 0.188726 0.209100 0.210310 0.187230 0.210423 0.189289 0.258458 0.215460 0.229345 0.228001 0.347297 0.00000 -9.90470 -9.90405 -9.89998 -9.89777 -9.89771 -9.89596 -9.88131 -9.88046 -9.87932 -9.87829 -9.87677 -9.87658 -9.87557 -9.87112 -0.96413 -0.82347 -0.76982 -0.73839 -0.70166 -0.67912 -0.66695 -0.66313 -0.65299 -0.63706 -0.57033 -0.56019 -0.54837 -0.54145 -0.52483 -0.51140 -0.49097 -0.48100 -0.46507 -0.43876 -0.42705 -0.41550 -0.40015 -0.39463 -0.38741 -0.38291 -0.37658 -0.36790 -0.36449 -0.35953 -0.34690 -0.34377 -0.33944 -0.33362 -0.32536 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0.86197 0.85217 0.89019 0.16633 0.17228 0.00242 0.51660 0.29706 0.51098 0.20720 0.51854 0.27084 0.51386 0.27243 0.51510 0.29797 0.51334 0.27209 0.51601 0.26940 0.51459 0.29896 0.51244 0.31913 0.51842 0.24373 0.52077 0.25336 0.51126 0.32921 0.51542 0.28525 0.51394 0.30158 0.51415 0.30136 0.51203 0.28555 0.51193 0.28422 0.51424 0.30186 0.51589 0.27463 0.51314 0.30174 0.52002 0.23171 0.51382 0.27870 0.51652 0.25764 0.51607 0.25791 0.48550 0.16563 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 N 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 -0.441470 -0.143673 0.343353 -0.548789 -0.521099 -0.394011 -0.405903 -0.370805 -0.379885 -0.396559 0.299299 -0.399797 -0.397011 -0.400998 0.184684 -0.378046 -0.427033 -0.296431 -0.222105 0.186340 0.281816 0.210625 0.213709 0.186930 0.214569 0.214596 0.186452 0.168428 0.237850 0.225876 0.159532 0.199334 0.184474 0.184481 0.202420 0.203859 0.183902 0.209478 0.185120 0.248278 0.207479 0.225840 0.226025 0.348866 0.00000 2.18534953e-01 2.56326029e-01 1.71038710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5555 0.6515 0.4347 0.9602 -113.9628 -111.8838 -108.7557 5.4988 1.0383 5.2829 -2.4287 -0.3497 2.7784 5.4988 1.0383 5.2829 30.8756 32.6765 25.7431 20.6400 23.7622 0.0937 23.3678 25.5538 20.0991 7.8566 -3349.3581 -2361.4083 -941.5823 184.9584 -45.2121 150.0641 43.7307 2.3043 59.0062 -895.1613 -704.1783 -521.7437 2.1147 17.6194 67.4305 0 -791.685261 9.101E-9 3.558E-5 -1.805681,-0.2599665,2.0656475,4.0882452,0.7719396,3.9277282 C01 [X(C17H25N1O1)] 0.218535 0.256326 0.1710387 @ -0.000011171 0.000005449 0.000012893 -0.000156424 0.000072926 -0.000089319 0.000095602 -0.000106777 -0.000059768 -0.000015728 0.000035769 0.000060051 0.000013589 0.000036595 0.000028229 0.000012196 -0.000029602 -0.000015855 0.000024887 0.000008880 -0.000046727 0.000053690 -0.000024513 0.000137183 0.000142787 0.000017644 0.000012616 -0.000019810 0.000022332 0.000003920 -0.000110442 -0.000017451 -0.000012061 0.000002412 -0.000043919 -0.000019257 -0.000028749 -0.000056694 0.000046450 -0.000019420 0.000013977 -0.000014091 0.000031950 0.000053624 -0.000000554 -0.000010934 0.000011983 -0.000002412 -0.000008477 -0.000021100 0.000005917 -0.000000092 -0.000010200 -0.000012155 -0.000002085 0.000035026 -0.000017799 -0.000010629 0.000004876 0.000018935 0.000011140 -0.000010378 -0.000018767 0.000029717 0.000001840 0.000000568 0.000006015 0.000005416 -0.000010053 0.000033362 -0.000010154 -0.000024306 0.000009014 -0.000008400 -0.000006458 -0.000006840 0.000012819 -0.000021766 -0.000001747 0.000020360 0.000010628 -0.000016187 0.000032214 -0.000008209 0.000013409 0.000030815 -0.000018399 -0.000008148 -0.000047198 0.000002953 -0.000023124 -0.000002940 0.000016452 0.000001649 0.000014565 -0.000008104 0.000013053 0.000002229 -0.000004334 0.000002889 0.000004363 0.000011889 -0.000016855 0.000000131 0.000021527 0.000007745 0.000006227 0.000021650 0.000036763 -0.000002122 0.000027785 0.000005528 -0.000012540 0.000000130 -0.000012678 0.000003677 0.000026439 -0.000033844 -0.000024048 -0.000035094 -0.000002126 -0.000009788 -0.000003240 -0.000026199 -0.000002213 -0.000012806 -0.000007148 0.000001138 0.000005509 0.000001461 -0.000014837 -0.000010190 234.18799999999987 AuxInfo=1/0/N:10,14,18,19,6,7,12,13,16,17,4,5,8,9,11,15,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3/rA:44ONCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s1s11;s11;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000134225 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:10,14,18,19,6,7,12,13,16,17,4,5,8,9,11,15,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3/rA:44ONCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s1s11;s11;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27473.inp" -scrdir="/scratch/" chk=000134225-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 000134225 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000511 0.000115 0.081478 0.026065 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.050525e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.6041996469 240 556 240 71 71 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 0 234.18799999999987 AuxInfo=1/0/N:10,14,18,19,6,7,12,13,16,17,4,5,8,9,11,15,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3/rA:44ONCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s1s11;s11;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.099749 0.000000 2.953641 1.517692 0.000000 2.926625 2.539212 1.563961 0.000000 4.497857 2.548129 1.572167 2.505312 0.000000 3.791259 3.921126 2.585502 1.545768 2.953129 0.000000 5.190108 3.956968 2.638930 2.963138 1.552340 2.539159 0.000000 4.118312 1.483455 2.525985 3.888328 2.995479 5.104209 4.496556 0.000000 3.916162 1.479793 2.579908 2.929130 3.320361 4.422804 4.681258 2.446101 0.000000 5.105846 4.439969 3.072206 2.537610 2.572654 1.545239 1.545562 5.370245 4.891646 0.000000 2.454045 2.442903 1.555339 2.561752 2.609812 3.114197 3.262218 3.009432 3.805070 3.805167 0.000000 4.647239 2.496125 3.858132 5.026366 4.509882 6.386575 6.023841 1.543584 2.936724 6.805276 4.192805 0.000000 4.477358 2.489472 3.895973 4.307425 4.734451 5.844450 6.166018 2.915364 1.546673 6.423434 4.820656 2.524304 0.000000 5.261683 2.949199 4.447997 5.286292 5.057586 6.767179 6.597041 2.534705 2.554428 7.176220 5.171521 1.544553 1.543833 0.000000 1.409899 3.088477 2.612493 3.114622 3.953311 3.707305 4.546610 3.768581 4.309794 4.783906 1.429940 4.552443 5.035427 5.505863 0.000000 3.713829 3.478503 2.601892 3.745512 2.947166 3.931516 3.307331 3.529392 4.907666 4.232245 1.418680 4.768161 5.898793 5.963719 2.413220 0.000000 2.434035 4.363214 3.918329 4.466566 5.088686 4.812247 5.523208 4.756763 5.643924 5.842344 2.484168 5.386468 6.221162 6.517308 1.416655 2.789600 0.000000 4.229184 4.654606 3.919124 4.937070 4.354582 4.996193 4.558072 4.572910 6.118840 5.403762 2.492539 5.574145 6.945178 6.912558 2.819687 1.413180 2.430061 0.000000 3.732280 5.020373 4.440618 5.232858 5.261130 5.371988 5.538411 5.107881 6.434570 6.115682 2.886592 5.856061 7.089257 7.164486 2.457537 2.438334 1.409731 1.409929 0.000000 3.796655 2.772197 2.184058 1.107493 2.707761 2.146460 3.243035 4.117095 2.610381 2.703275 3.510710 5.184004 4.051130 5.144300 4.132905 4.636924 5.518210 5.912600 6.284935 0.000000 2.161434 2.763613 2.195171 1.100554 3.478645 2.197281 4.002052 4.196117 3.074354 3.501909 2.790230 5.079587 4.178347 5.296092 2.803618 4.141920 4.132269 5.148187 5.145882 1.786450 0.000000 5.002449 2.827696 2.223916 3.492396 1.106526 3.963851 2.188273 2.689098 3.762146 3.523063 2.856090 4.209546 4.980048 4.959974 4.255422 2.770237 5.218126 4.096068 5.165673 3.740084 4.363751 0.000000 5.050161 2.687184 2.160806 2.739776 1.109622 3.366902 2.175209 3.189169 2.942025 2.859351 3.521405 4.570426 4.386774 4.787577 4.754736 4.018055 5.994924 5.429591 6.285542 2.474552 3.725328 1.768278 0.000000 4.226507 4.711449 3.533496 2.176668 3.969189 1.107569 3.503857 6.010848 4.979448 2.190216 4.074214 7.196471 6.338935 7.429340 4.417848 4.968405 5.482068 5.944691 6.168689 2.498298 2.483526 5.019603 4.209988 0.000000 3.533247 4.242758 2.833775 2.192547 3.338761 1.108090 2.825861 5.301718 5.025629 2.187199 2.761200 6.579270 6.360207 7.173798 3.193526 3.399410 4.063762 4.239102 4.525125 3.077974 2.573413 4.171942 4.027026 1.778808 0.000000 5.147870 4.366273 2.971105 3.449854 2.194199 2.847740 1.106722 4.781266 5.341067 2.166396 3.030490 6.303689 6.752991 7.092274 4.266488 2.701385 5.002808 3.758636 4.805547 4.003811 4.346896 2.509062 3.093667 3.848430 2.688151 0.000000 6.266060 4.722620 3.573713 3.936015 2.183343 3.501803 1.108533 5.072872 5.315930 2.190609 4.265593 6.597313 6.787740 7.109615 5.602659 4.129922 6.541937 5.332084 6.438069 4.005451 5.012423 2.512889 2.468571 4.349320 3.855692 1.776221 0.000000 5.091146 2.166948 2.964643 4.296057 2.848628 5.407814 4.353078 1.122339 2.741561 5.364695 3.709210 2.170350 3.325760 2.798175 4.696100 4.029146 5.703367 5.167647 5.914399 4.322541 4.816316 2.357084 2.801245 6.335739 5.728097 4.772604 4.695899 0.000000 4.054145 2.115830 2.631238 4.145482 3.063493 5.144165 4.383851 1.104037 3.394651 5.406629 2.550271 2.179879 3.918649 3.493194 3.352697 2.710052 4.105774 3.603535 4.222372 4.610651 4.461383 2.553499 3.592245 6.134648 5.120768 4.411610 4.996561 1.794235 0.000000 3.685961 2.120890 2.752426 2.472261 3.639144 3.951343 4.755023 3.399241 1.100823 4.609312 4.000107 3.920658 2.160789 3.491248 4.337500 5.255532 5.724628 6.456107 6.657093 1.999273 2.438349 4.332514 3.257449 4.294248 4.652324 5.450952 5.466403 3.754999 4.220912 0.000000 4.916248 2.169671 3.003335 3.385903 3.192273 4.713648 4.534837 2.762549 1.124312 4.836776 4.404248 3.381606 2.181508 2.849117 5.157392 5.328380 6.494557 6.634404 7.142963 2.813625 3.810484 3.576270 2.487008 5.290107 5.440916 5.343799 4.952623 2.580600 3.757712 1.794910 0.000000 5.863139 5.496330 4.071160 3.508266 3.526990 2.198382 2.188481 6.381251 5.994712 1.107507 4.560346 7.841111 7.522304 8.269084 5.465958 4.791043 6.363812 5.797668 6.517244 3.729067 4.362835 4.354133 3.874187 2.545613 2.521137 2.454454 2.557156 6.367270 6.316374 5.677370 5.935545 0.000000 5.646615 4.625510 3.490695 2.796028 2.888009 2.175169 2.184390 5.602039 4.744506 1.110217 4.545333 6.971974 6.279564 7.113518 5.519186 5.101741 6.695809 6.358991 7.067311 2.497501 3.770336 3.882167 2.731187 2.495077 3.094697 3.081717 2.483071 5.466828 5.838021 4.390532 4.509973 1.781541 0.000000 5.581355 3.446609 4.674819 5.971766 5.101593 7.252657 6.591016 2.178415 3.936089 7.541884 4.880574 1.107929 3.496006 2.196641 5.311436 5.184461 5.975705 5.864728 6.237923 6.141008 6.101738 4.580302 5.189678 8.126316 7.394019 6.804946 7.055337 2.470903 2.510204 4.967645 4.196340 8.545477 7.734329 0.000000 4.085205 2.757985 4.045889 5.112334 4.998292 6.468163 6.433293 2.169625 3.344802 7.107204 4.073281 1.107198 2.809219 2.182923 4.082665 4.733697 4.768133 5.343564 5.363479 5.428819 4.950931 4.791160 5.207629 7.227974 6.534458 6.596102 7.139770 3.083711 2.484892 4.139159 4.060444 8.113001 7.374783 1.790537 0.000000 3.886606 2.755647 4.088785 4.378915 5.215537 5.914417 6.577904 3.333363 2.165264 6.731471 4.748929 2.806565 1.107245 2.178353 4.642293 5.921537 5.736455 6.822575 6.745605 4.311170 3.979840 5.513488 5.044200 6.339725 6.309866 7.050924 7.328971 4.019652 4.156295 2.443131 3.086165 7.797201 6.698801 3.831517 2.637694 0.000000 5.336962 3.438643 4.729100 4.908122 5.441662 6.416234 6.814478 3.911499 2.177516 6.940573 5.795623 3.495867 1.108112 2.195408 6.017245 6.905972 7.241045 8.000996 8.152456 4.434594 4.779277 5.761804 4.908891 6.783732 7.056147 7.512331 7.360726 4.130591 4.959667 2.492872 2.467983 8.036327 6.632864 4.355206 3.834997 1.790635 0.000000 5.888217 3.946299 5.461684 6.245529 6.149908 7.752876 7.687561 3.504418 3.517784 8.241096 6.064194 2.197720 2.194395 1.106941 6.226717 6.853469 7.128496 7.686604 7.815937 6.114634 6.132355 6.027674 5.892301 8.369660 8.128579 8.151915 8.213631 3.815685 4.347580 4.331151 3.859671 9.334211 8.176330 2.564744 2.514757 2.505394 2.559330 0.000000 6.076611 3.378759 4.757704 5.628531 5.030407 7.043040 6.561258 2.816513 2.844378 7.224168 5.657728 2.178992 2.180769 1.110566 6.216281 6.332645 7.277313 7.378538 7.810058 5.338677 5.825165 4.853272 4.589967 7.731952 7.542530 7.151412 6.909371 2.617603 3.820525 3.840354 2.683890 8.313168 7.053665 2.498635 3.094573 3.092921 2.500801 1.782240 0.000000 4.610467 3.708506 2.792376 4.024576 2.516375 4.117182 2.773195 3.571695 5.048555 4.008530 2.167861 4.952786 6.138917 6.098333 3.410555 1.093191 3.882406 2.153797 3.415909 4.746979 4.656358 2.081701 3.581354 5.211656 3.751650 2.171956 3.375343 3.760656 2.801505 5.487378 5.239561 4.539562 4.819397 5.254472 5.149747 6.350135 7.093186 7.055126 6.277355 0.000000 2.650887 5.093506 4.788886 5.143885 6.072936 5.512964 6.514788 5.551798 6.248453 6.688096 3.470943 5.971394 6.659545 7.022881 2.177544 3.888850 1.099324 3.428755 2.176907 6.174481 4.605820 6.257419 6.921942 6.029339 4.764284 6.022694 7.560857 6.567387 4.982691 6.238439 7.192409 7.185750 7.511321 6.585607 5.200232 6.014137 7.640332 7.512647 7.882870 4.981690 0.000000 5.324124 5.524464 4.779277 5.852760 4.936832 5.789769 4.994712 5.257325 6.990703 5.983558 3.472865 6.261789 7.824376 7.658047 3.914541 2.177925 3.429207 1.095039 2.180801 6.785205 6.161247 4.512699 6.018416 6.760102 5.023405 4.088319 5.600974 5.708275 4.221075 7.394851 7.404911 6.263317 6.958378 6.395319 6.110580 7.771920 8.881604 8.429179 8.037874 2.472538 4.343163 0.000000 4.607951 6.071394 5.535878 6.294145 6.324028 6.361242 6.532602 6.077925 7.481028 7.104113 3.981925 6.709160 8.052596 8.063617 3.447853 3.439213 2.175380 2.185334 1.095384 7.358379 6.154918 6.175090 7.361294 7.106900 5.448949 5.724976 7.395578 6.887757 5.149949 7.706159 8.208905 7.421059 8.088677 7.002682 6.143695 7.650180 9.124784 8.641156 8.739534 4.327392 2.505029 2.529425 0.000000 0.990360 3.980089 3.934376 3.861353 5.471568 4.616132 6.121926 4.886747 4.731995 5.994703 3.276300 5.209133 5.075806 5.830167 1.978042 4.390508 2.449366 4.642121 3.854779 4.708154 2.999087 5.931508 6.038220 4.934499 4.255492 6.002399 7.208197 5.918626 4.768500 4.477191 5.782017 6.683973 6.559591 6.103230 4.478442 4.319476 5.906792 6.316859 6.736302 5.370831 2.230678 5.720631 4.550821 0.000000 C17H25NO 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 0 234.18799999999987 AuxInfo=1/0/N:10,14,18,19,6,7,12,13,16,17,4,5,8,9,11,15,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,9.3,10.3,15.3,16.3/rA:44ONCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s2;s6s7;s3;s8;s9;s12s13;s1s11;s11;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4590567 0.3382886 0.2604198 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= 13530 NPrTT= 67635 LenC2= 12624 LenP2D= 40975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 236 236 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -791.290903739393 -791.438112478600 -0.147208739207 -791.675962293812 -0.237849815212 -791.676085038159 -0.000122744347 -791.684831773545 -0.008746735386 -791.685211508782 -0.000379735237 -791.685259052259 -0.000047543477 -791.685264535050 -0.000005482791 -791.685256933432 0.000007601618 -791.685257153352 -0.000000219920 -791.685257408812 -0.000000255460 -791.685257736206 -0.000000327394 -791.685257750421 -0.000000014215 -791.685257751148 -0.000000000727 -791.685257751301 -0.000000000154 -791.685257751288 0.000000000014 -791.685257751 16 7.874564697783e+02 -4.942264038517e+03 1.812518111341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209033. 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= 28920 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= 1.20D-14 1.00D-09 XBig12= 2.42D+02 7.08D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 3.18D+01 1.42D+00. 132 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.19D-01 3.68D-02. 132 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.77D-05 5.17D-04. 63 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.49D-09 5.32D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.52D-13 1.09D-07. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.84D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 595 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.009 16.790 192.160 12.118 -2.514 172.312 299.413 54.364 323.589 41.222 -12.843 339.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4747.500S 2017-07-13T04:57:48.000+02:00 -18.78579 -13.96681 -9.96236 -9.93188 -9.90671 -9.90470 -9.90404 -9.89997 -9.89774 -9.89769 -9.89594 -9.88132 -9.88048 -9.87933 -9.87828 -9.87678 -9.87657 -9.87556 -9.87113 -0.96412 -0.82347 -0.76980 -0.73840 -0.70166 -0.67911 -0.66694 -0.66313 -0.65299 -0.63706 -0.57032 -0.56019 -0.54836 -0.54145 -0.52483 -0.51140 -0.49097 -0.48099 -0.46507 -0.43875 -0.42705 -0.41548 -0.40016 -0.39463 -0.38741 -0.38290 -0.37658 -0.36791 -0.36449 -0.35953 -0.34690 -0.34377 -0.33943 -0.33363 -0.32537 -0.32039 -0.30988 -0.30659 -0.30334 -0.28800 -0.28620 -0.28564 -0.28099 -0.26898 -0.26599 -0.26155 -0.25380 -0.25144 -0.24287 -0.21814 -0.19053 -0.13910 -0.03475 -0.02304 0.03717 0.07984 0.08693 0.09931 0.10176 0.10478 0.11219 0.11528 0.11882 0.11947 0.12510 0.13183 0.13483 0.14066 0.14621 0.14962 0.15204 0.16660 0.16984 0.17155 0.17598 0.17901 0.18030 0.18599 0.18832 0.19154 0.19468 0.20516 0.20617 0.21213 0.21409 0.21826 0.22294 0.22412 0.22975 0.23398 0.23570 0.24393 0.24723 0.25102 0.25696 0.26554 0.27326 0.27960 0.28815 0.29459 0.30650 0.30948 0.31107 0.31900 0.32110 0.32690 0.33556 0.34973 0.35265 0.35912 0.36914 0.37515 0.37883 0.38166 0.39319 0.39584 0.40166 0.40512 0.40858 0.41748 0.42871 0.43296 0.43826 0.44428 0.45067 0.45904 0.46394 0.47272 0.48474 0.49540 0.49939 0.51006 0.51509 0.52427 0.53463 0.53943 0.55802 0.56752 0.57823 0.58574 0.60384 0.61028 0.61272 0.62878 0.64109 0.66669 0.69090 0.70855 0.73784 0.74839 0.76704 0.78353 0.79062 0.81580 0.84059 0.85724 0.86869 0.88750 0.89663 0.91921 0.93118 0.93879 0.95385 0.96456 0.97599 0.98337 1.01995 1.02890 1.03187 1.03679 1.04543 1.06238 1.09742 1.09968 1.11275 1.12161 1.12902 1.14173 1.15825 1.16203 1.17443 1.18015 1.18663 1.19143 1.20119 1.21354 1.23360 1.25536 1.26710 1.29640 1.30257 1.32249 1.33374 1.37125 1.40692 1.40966 1.45758 1.49416 1.50287 1.53147 1.67987 1.76705 22.34097 22.50372 22.54319 22.56549 22.58907 22.61144 22.62738 22.63348 22.66556 22.67943 22.69149 22.69724 22.69745 22.71051 22.71976 22.73859 22.79580 31.62487 41.54004 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 N 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 -0.441472 -0.143563 0.342259 -0.549061 -0.520698 -0.393552 -0.405765 -0.370486 -0.379991 -0.396971 0.300169 -0.400059 -0.397159 -0.400611 0.184677 -0.378155 -0.427283 -0.296414 -0.222162 0.186441 0.281857 0.210628 0.213723 0.186915 0.214474 0.214599 0.186461 0.168383 0.237805 0.225933 0.159543 0.199371 0.184544 0.184477 0.202412 0.203846 0.183903 0.209424 0.185022 0.248334 0.207482 0.225835 0.226029 0.348856 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 O N C C C C C C C C C C C C C C C C C -0.092617 -0.143563 0.342259 -0.080763 -0.096347 0.007836 -0.004705 0.035702 0.005485 -0.013055 0.300169 -0.013170 -0.009411 -0.006165 0.184677 -0.129821 -0.219801 -0.070579 0.003867 0.00000 -1.54483438e-01 -3.02012266e-01 1.65789131e-01 1.94008846e+02 1.67896950e+01 1.92160059e+02 1.21182653e+01 -2.51425207e+00 1.72312283e+02 -11.4657 -9.6745 0.0002 0.0004 0.0005 3.3132 30.8821 48.7398 57.8193 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 29.3021 48.5685 57.7590 79.6826 137.9841 160.8805 166.4483 179.1704 222.7561 255.1888 260.3063 268.2684 290.7575 313.1999 323.9462 339.6787 370.3767 385.3308 399.6508 434.2050 445.6001 446.8772 485.6725 493.8949 506.0752 534.2247 550.9168 572.2647 621.2047 660.7975 726.4774 751.5663 774.2728 788.2268 800.5268 807.9805 823.8809 839.1498 852.0604 853.4791 871.1856 905.0834 909.3815 921.1268 932.1757 935.9201 958.2810 960.6405 968.2504 1016.8492 1036.5410 1045.0422 1052.5903 1061.4447 1073.6707 1079.7579 1087.4911 1103.7535 1120.3481 1123.7702 1134.4085 1144.1979 1152.6768 1166.6245 1173.7237 1186.1891 1195.0476 1232.0321 1240.7467 1255.8607 1259.9808 1266.8216 1281.5665 1290.9035 1294.5162 1305.6373 1319.9151 1330.6814 1335.1484 1337.8157 1342.8359 1344.9648 1345.7739 1356.3318 1360.7042 1379.7832 1386.4940 1427.4268 1447.2492 1458.0886 1460.4682 1461.9210 1464.6542 1465.4550 1473.0612 1475.7713 1477.8661 1486.7399 1499.6134 1592.3845 1606.3017 2801.6945 2827.9127 2960.2223 2961.5062 2971.0286 2977.7854 2979.3125 2979.5521 2980.2825 2989.0157 3022.1748 3026.1510 3026.5065 3034.2503 3039.1263 3042.8265 3045.4711 3049.4953 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