Gaussian 09 GINC-KIMIK2022 CBGUSER 000117481 EM64L-G09RevD.01 21-Aug-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 262.2196999999998 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,15,18,19,5,3,4,2,1/CRV:17.1,19.3/rA:50S3OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s11;s12;s5s13;s14;s16;s5;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s17;s17;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9556.inp" -scrdir="/scratch/" chk=000117481.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 000117481 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 3 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 2 3 4 19 50 15 18 42 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 17 40 41 43 44 45 19 46 47 48 49 1.6117 1.608 1.5003 1.4215 0.986 1.4578 1.4563 1.0195 1.5315 1.5312 1.0969 1.0972 1.5303 1.097 1.0972 1.531 1.0966 1.0965 1.531 1.0966 1.0967 1.5316 1.0972 1.097 1.5319 1.0967 1.0966 1.5302 1.0972 1.0971 1.5297 1.0977 1.0976 1.5295 1.0967 1.0966 1.0969 1.097 1.5204 1.0962 1.0962 1.0947 1.0947 1.0945 1.5203 1.0973 1.0974 1.0976 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 15 15 18 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 5 5 5 13 13 38 14 14 14 17 17 40 16 16 16 43 43 44 5 5 5 19 19 46 2 2 2 18 18 48 1 1 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 4 19 50 18 42 42 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 43 44 45 44 45 45 19 46 47 46 47 47 18 48 49 48 49 49 97.7732 108.0842 107.4382 114.7784 110.3896 110.9037 109.8325 109.9001 113.4375 109.1466 108.7974 109.3942 109.0876 106.7601 113.4294 108.896 109.0764 109.4253 109.0474 106.7499 111.0851 109.6914 109.5303 109.4222 109.8001 107.2305 111.2242 109.5501 109.4055 109.7609 109.6252 107.186 113.4269 109.0449 109.436 108.9585 109.0027 106.7554 111.2064 109.5215 109.8538 109.5498 109.4155 107.2067 113.4247 108.789 109.1547 109.1033 109.399 106.7528 113.1172 108.9932 109.1914 109.4678 109.1085 106.7648 111.197 109.4368 109.5754 109.5196 109.856 107.1673 111.9452 109.7852 109.9563 108.6085 108.8788 107.5538 111.4994 109.9 109.8336 109.0304 109.2448 107.2305 110.9866 111.0109 110.2628 108.3073 108.0875 108.0798 110.6749 110.6659 110.9016 108.7285 109.1902 106.5654 108.7432 109.7413 109.5962 109.9778 110.0081 108.7645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 1 1 1 18 18 18 42 42 42 15 15 15 42 42 42 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 14 14 14 40 40 40 41 41 41 5 5 5 46 46 46 47 47 47 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 2 3 3 19 19 19 15 15 15 15 15 15 18 18 18 18 18 18 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 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 50 50 18 48 49 13 38 39 13 38 39 19 46 47 19 46 47 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 5 38 39 5 38 39 5 38 39 17 40 41 17 40 41 17 40 41 43 44 45 43 44 45 43 44 45 2 48 49 2 48 49 2 48 49 168.7275 -80.0034 145.6013 33.8077 -179.9966 59.6661 -59.7097 179.5699 58.8694 -59.27 -58.756 -179.4565 62.4041 -178.2302 -57.6246 60.4245 60.1353 -179.2591 -61.21 -176.9625 60.9344 -55.2132 60.7863 -61.3168 -177.4643 -55.3574 -177.4606 66.3919 177.1031 56.0046 -61.432 -60.7832 178.1182 60.6817 55.6605 -65.438 177.1254 -178.7106 59.7695 -57.458 -56.9023 -178.4222 64.3503 59.5239 -61.996 -179.2235 179.0878 57.4768 -58.9605 -59.6556 178.7334 62.296 57.7809 -63.83 179.7326 178.8481 -59.9278 57.5699 -59.7551 61.4689 178.9667 57.7242 178.9482 -63.554 -176.9627 -55.3522 60.7826 -55.3034 66.307 -177.5581 60.8446 -177.545 -61.4101 177.1086 -60.8743 55.4087 55.9011 177.9182 -65.7988 -61.3571 60.66 176.943 177.0499 55.9263 -61.3115 55.6153 -65.5083 177.2539 -60.8312 178.0452 60.8074 179.2592 -59.3596 57.4785 57.5082 178.8895 -64.2724 -58.9943 62.387 179.225 -178.4435 -57.4261 60.3138 -57.3684 63.649 -178.6111 60.0816 -178.901 -61.1611 -60.1612 60.3511 -179.9021 178.3153 -61.1724 58.5744 61.4237 -178.064 -58.3172 179.2623 -60.5468 59.2307 57.5104 177.7013 -62.5212 -58.3871 61.8038 -178.4187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 300 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 50 50 50 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= 16290 NPrTT= 79097 LenC2= 10479 LenP2D= 31977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.10D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00243 0.00318 0.00336 0.00349 0.00352 0.00361 0.00362 0.00368 0.00376 0.00390 0.00442 0.00485 0.00525 0.00607 0.00812 0.01639 0.02059 0.03445 0.03446 0.03449 0.03452 0.03459 0.03466 0.03476 0.03532 0.03549 0.03991 0.04406 0.04780 0.04802 0.04803 0.04805 0.04807 0.04808 0.04815 0.04822 0.04865 0.04897 0.04998 0.05538 0.05557 0.05618 0.05626 0.05660 0.05731 0.08349 0.08420 0.08436 0.08445 0.08451 0.08457 0.08462 0.08466 0.08471 0.08480 0.09065 0.09221 0.10713 0.11705 0.12155 0.12229 0.12275 0.12278 0.12283 0.12294 0.12299 0.12301 0.12304 0.12318 0.12432 0.12848 0.12867 0.13840 0.14413 0.16000 0.16013 0.16044 0.17319 0.19030 0.21352 0.21765 0.21847 0.21909 0.21910 0.21912 0.21917 0.21921 0.21944 0.21975 0.22502 0.22654 0.22698 0.23757 0.27159 0.28573 0.29265 0.29290 0.29298 0.29333 0.29338 0.29372 0.29411 0.29459 0.29480 0.29970 0.31294 0.32182 0.33347 0.33946 0.33955 0.33987 0.33989 0.33997 0.34001 0.34005 0.34012 0.34015 0.34024 0.34031 0.34038 0.34042 0.34056 0.34057 0.34062 0.34068 0.34072 0.34080 0.34089 0.34098 0.34106 0.34248 0.34263 0.34276 0.34354 0.34610 0.35346 0.37219 0.38531 0.40039 0.44390 0.48844 0.51772 0.66541 RFO step: Lambda=-1.36808022D-08. 1 2 3 0.00185184 0.00000147 0.00000000 0.00000087 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.54692 3.47986 3.05558 2.79237 1.89622 2.79696 2.77493 1.94530 2.92006 2.92045 2.09804 2.09814 2.92030 2.09826 2.09801 2.92016 2.09810 2.09827 2.92004 2.09763 2.09796 2.92071 2.09807 2.09823 2.91975 2.09769 2.09803 2.92025 2.09837 2.09819 2.91115 2.09999 2.09252 2.92154 2.09820 2.09834 2.09417 2.11652 2.91792 2.09639 2.09622 2.09105 2.09104 2.08945 2.91037 2.08926 2.12457 2.09987 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2.91115 2.09999 2.09252 2.92154 2.09819 2.09834 2.09417 2.11651 2.91793 2.09638 2.09621 2.09104 2.09103 2.08944 2.91036 2.08927 2.12454 2.09988 2.08545 1.76105 1.82149 1.86501 1.99087 1.90890 2.02090 1.94916 1.96055 1.97773 1.90761 1.90695 1.90686 1.90663 1.85398 1.97869 1.90653 1.90673 1.90741 1.90636 1.85397 1.97912 1.90627 1.90715 1.90670 1.90665 1.85377 1.97600 1.90733 1.90688 1.90720 1.90789 1.85461 1.97827 1.90754 1.90680 1.90683 1.90652 1.85376 1.97464 1.90560 1.90551 1.90748 1.91150 1.85530 1.97930 1.90704 1.90626 1.90663 1.90670 1.85371 1.96823 1.90435 1.92204 1.90825 1.89706 1.86079 1.97833 1.90861 1.90800 1.90551 1.90562 1.85362 1.94047 1.88272 1.96309 1.91060 1.90382 1.86089 1.97242 1.90483 1.90461 1.91182 1.91210 1.85431 1.93687 1.93666 1.94735 1.87753 1.88138 1.88125 1.91027 1.89771 1.98136 1.90044 1.91143 1.86067 1.94736 1.91908 1.82239 1.93719 1.93153 1.90270 -1.65120 0.28161 1.23311 -0.66588 1.57977 -0.57750 -2.61647 3.12824 1.03324 -1.01405 -0.88158 -2.97658 1.25932 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Force|Maximum Displacement|RMS Displacement| 0.000057 0.000005 0.009012 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.367906e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 3 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 2 3 4 19 50 15 18 42 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 17 40 41 43 44 45 19 46 47 48 49 1.8769 1.8415 1.6169 1.4777 1.0034 1.4801 1.4684 1.0294 1.5452 1.5454 1.1102 1.1103 1.5454 1.1104 1.1102 1.5453 1.1103 1.1104 1.5452 1.11 1.1102 1.5456 1.1102 1.1103 1.5451 1.1101 1.1102 1.5453 1.1104 1.1103 1.5405 1.1113 1.1073 1.546 1.1103 1.1104 1.1082 1.12 1.5441 1.1094 1.1093 1.1065 1.1065 1.1057 1.5401 1.1056 1.1243 1.1112 1.1036 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 15 15 18 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 5 5 5 13 13 38 14 14 14 17 17 40 16 16 16 43 43 44 5 5 5 19 19 46 2 2 2 18 18 48 1 1 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 4 19 50 18 42 42 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 43 44 45 44 45 45 19 46 47 46 47 47 18 48 49 48 49 49 100.8956 104.3628 106.8644 114.066 109.366 115.7847 111.6748 112.327 113.3129 109.2985 109.2619 109.2543 109.2432 106.2252 113.3728 109.2352 109.2482 109.2848 109.2269 106.2244 113.3972 109.2209 109.2703 109.246 109.2426 106.2127 113.2137 109.2843 109.2553 109.2766 109.3134 106.2613 113.3449 109.2943 109.2522 109.2529 109.2365 106.2123 113.141 109.1834 109.1754 109.2912 109.5192 106.301 113.4067 109.2648 109.2203 109.2421 109.2456 106.2095 112.7692 109.1104 110.1267 109.3336 108.6949 106.6167 113.3491 109.3561 109.3204 109.1777 109.1844 106.2043 111.1813 107.8739 112.4737 109.4712 109.0788 106.6218 113.0121 109.1387 109.1257 109.5391 109.5551 106.2436 110.9741 110.9636 111.5747 107.5742 107.795 107.7871 109.4479 108.7329 113.5204 108.8972 109.5122 106.6076 111.5787 109.9539 104.4133 110.9844 110.6747 109.0197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 4 1 1 1 18 18 18 42 42 42 15 15 15 42 42 42 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 14 14 14 40 40 40 41 41 41 5 5 5 46 46 46 47 47 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 2 3 3 19 19 19 15 15 15 15 15 15 18 18 18 18 18 18 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 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 50 50 18 48 49 13 38 39 13 38 39 19 46 47 19 46 47 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 5 38 39 5 38 39 5 38 39 17 40 41 17 40 41 17 40 41 43 44 45 43 44 45 43 44 45 2 48 49 2 48 49 2 48 -94.6202 16.1276 70.5934 -38.2098 90.4931 -33.0998 -149.9258 179.2708 59.2325 -58.0687 -50.4887 -170.527 72.1718 -167.8617 -49.018 69.4552 62.2109 -178.9453 -60.4722 -179.6064 58.2627 -57.5404 58.2967 -63.8343 -179.6374 -57.5502 -179.6812 64.5157 -179.9558 57.9568 -57.8367 -57.8342 -179.9216 64.2849 57.9777 -64.1097 -179.9032 -179.72 58.2324 -57.6462 -57.6166 -179.6642 64.4572 58.2022 -63.8455 -179.724 -179.6584 58.2276 -57.5962 -57.5849 -179.6989 64.4773 58.2071 -63.9069 -179.7307 -179.4727 -57.5287 58.2968 -57.4208 64.5232 -179.6513 58.4859 -179.57 -63.7446 179.9447 -57.9345 57.8518 -57.9183 64.2026 179.9888 57.8737 179.9946 -64.2192 -179.6089 -57.9124 58.787 58.5075 -179.796 -63.0967 -57.5705 64.126 -179.1747 -179.7758 58.159 -57.7279 58.0908 -63.9745 -179.8614 -57.6969 -179.7622 64.3509 179.9317 -60.9817 55.3343 58.3616 177.4481 -66.2358 -57.6569 61.4297 177.7457 179.9709 -57.887 57.8177 -57.8645 64.2776 179.9823 57.8473 179.9894 -64.3059 -59.9005 59.648 179.8652 178.1821 -62.2694 57.9477 62.0119 -178.4397 -58.2225 174.4464 -62.5462 58.639 55.7045 178.7119 -60.1029 -60.5149 62.4925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2196999999998 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,15,18,19,5,3,4,2,1/CRV:17.1,19.3/rA:50S3OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s11;s12;s5s13;s14;s16;s5;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s17;s17;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611702 0.000000 1.607969 2.425733 0.000000 1.500292 2.519850 2.506459 0.000000 5.004420 3.680059 6.092602 5.496784 0.000000 12.565351 11.185689 13.571592 12.966275 7.562441 0.000000 11.309365 9.871631 12.235625 11.745067 6.329332 1.531484 0.000000 13.863926 12.430855 14.789840 14.287367 8.875548 1.531177 2.560345 0.000000 10.005977 8.636209 11.029172 10.425431 5.003266 2.559479 1.530283 3.929577 0.000000 15.086225 13.703626 16.081765 15.486591 10.085034 2.524907 3.907216 1.530999 5.082041 0.000000 8.795334 7.346272 9.713781 9.257673 3.844968 3.908488 2.526288 5.086245 1.531021 6.398596 0.000000 16.411874 14.987154 17.344236 16.828492 11.418112 3.907865 5.119158 2.560141 6.437944 1.531604 7.644878 0.000000 7.480123 6.122346 8.525922 7.920939 2.476246 5.086263 3.887596 6.415049 2.527368 7.609345 1.531917 8.949410 0.000000 17.644369 16.262184 18.637397 18.035631 12.643552 5.083159 6.438604 3.929242 7.640578 2.559415 8.947595 1.530168 10.167938 0.000000 6.255712 4.791626 7.166040 6.770992 1.457786 6.422892 5.080653 7.640406 3.904325 8.932744 2.554746 10.198165 1.529676 11.488018 0.000000 18.931913 17.511047 19.868540 19.333858 13.934823 6.395662 7.641715 5.082300 8.944235 3.906227 10.167904 2.524511 11.462879 1.529479 12.721656 0.000000 20.164162 18.779621 21.153783 20.542248 15.162405 7.600709 8.939466 6.403794 10.159222 5.078847 11.456287 3.878253 12.686456 2.521017 14.001363 1.520427 0.000000 3.887483 2.391869 4.780116 4.502006 1.456286 8.806157 7.480725 10.040372 6.265160 11.321938 4.954915 12.597617 3.771199 13.879483 2.400175 15.121278 16.395126 0.000000 2.557095 1.421524 3.757346 3.194786 2.448587 10.009738 8.767393 11.318338 7.450279 12.531298 6.263606 13.863298 4.924180 15.089360 3.750520 16.381392 17.608694 1.520332 0.000000 12.644023 11.313331 13.728379 12.926379 7.661899 1.096930 2.156544 2.159450 2.806013 2.766264 4.207257 4.190407 5.220966 5.191521 6.619505 6.554536 7.655026 8.957031 10.092066 0.000000 12.586939 11.261246 13.628454 13.059079 7.627126 1.097174 2.152231 2.155699 2.758580 2.720647 4.188184 4.166679 5.191692 5.175097 6.584852 6.565187 7.674883 8.917162 10.045197 1.761009 0.000000 11.414470 9.939691 12.294338 11.762400 6.498452 2.153388 1.097019 2.804110 2.159131 4.225324 2.737535 5.276529 4.158564 6.651194 5.192996 7.748201 9.089321 7.559472 8.899217 2.483049 3.054318 0.000000 11.401514 9.926624 12.226398 11.959574 6.510769 2.155826 1.097176 2.762625 2.154400 4.170068 2.752698 5.216212 4.178180 6.605651 5.194787 7.714707 9.069870 7.558319 8.897909 3.059047 2.514985 1.760966 0.000000 13.910728 12.446866 14.753728 14.436189 8.980046 2.162968 2.777984 1.096552 4.195817 2.159372 5.182470 2.801584 6.572309 4.240296 7.692437 5.235207 6.624548 10.071907 11.392320 3.066211 2.521143 3.119712 2.527614 0.000000 14.000951 12.535978 14.890190 14.352831 9.045371 2.160859 2.817446 1.096482 4.251972 2.164145 5.238510 2.792891 6.628105 4.205892 7.763633 5.176664 6.549659 10.149097 11.470804 2.491575 3.061886 2.615920 3.115998 1.765506 0.000000 10.046837 8.743959 11.105011 10.560946 5.121540 2.803807 2.160445 4.211943 1.096641 5.188305 2.163784 6.595284 2.766147 7.704297 4.178509 9.062464 10.215191 6.431467 7.514606 3.163993 2.553019 3.064778 2.494701 4.375530 4.772936 0.000000 10.076688 8.776440 11.198434 10.350665 5.119851 2.783676 2.158628 4.228799 1.096684 5.215137 2.162084 6.629825 2.747873 7.725750 4.195113 9.076664 10.215036 6.451002 7.530688 2.582486 3.063223 2.513797 3.060329 4.738104 4.456317 1.765234 0.000000 15.141842 13.800148 16.206909 15.444836 10.149182 2.734326 4.185169 2.155046 5.196758 1.097244 6.578392 2.154465 7.688484 2.760696 9.067781 4.166767 5.159647 11.432124 12.586756 2.519689 3.015685 4.407656 4.695340 3.060873 2.511159 5.368741 5.096115 0.000000 15.073163 13.732845 16.094824 15.537026 10.105904 2.752160 4.169877 2.159906 5.166573 1.097032 6.546303 2.154876 7.655553 2.804257 9.019964 4.225489 5.243079 11.377013 12.530146 3.106053 2.489498 4.730562 4.335929 2.501117 3.067644 5.037947 5.361130 1.761094 0.000000 8.905584 7.412247 9.694264 9.520671 4.129849 4.200763 2.763227 5.199874 2.160789 6.570754 1.096724 7.718899 2.161939 9.076911 2.768481 10.231482 11.566712 5.063900 6.437357 4.740838 4.392949 3.073210 2.534583 5.061837 5.413861 2.501920 3.066716 6.922038 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11.765565 12.969403 4.098203 4.943279 5.487263 5.178603 4.797923 4.450104 6.818161 7.055588 2.595253 3.156358 7.975334 7.760006 2.539666 3.102913 9.481729 9.300166 1.778998 0.000000 17.566528 16.638381 17.267992 16.873927 12.878987 5.290700 6.696954 4.257588 7.836595 2.815810 9.213883 2.181334 10.397648 1.110318 11.748463 2.179619 2.802880 14.207597 15.304656 5.174571 5.470398 6.820820 7.044132 4.789211 4.449615 7.961885 7.759382 2.588076 3.139278 9.465713 9.301267 2.535316 3.096405 10.339469 10.510562 0.000000 17.667457 16.575272 17.431670 17.081603 12.865729 5.283235 6.690848 4.254214 7.825962 2.811911 9.206040 2.180929 10.384378 1.110394 11.739167 2.179762 2.802881 14.194967 15.253212 5.461815 5.164563 7.044638 6.812909 4.446366 4.789606 7.747871 7.946917 3.134226 2.583136 9.292818 9.464608 3.096198 2.537389 10.475093 10.343056 1.775920 0.000000 6.282373 5.036070 5.999646 6.316599 2.103708 6.698888 5.292531 7.834797 4.259189 9.215943 2.822529 10.396401 2.177015 11.760903 1.108188 12.966127 14.313359 2.735037 4.054498 7.052696 6.819864 5.473684 5.175489 7.753509 7.958383 4.443824 4.793913 9.479055 9.303530 2.599334 3.156671 10.491443 10.331973 3.093321 2.504616 11.972401 11.829835 0.000000 6.016441 5.263121 5.520371 5.753595 2.170819 6.653463 5.241798 7.783553 4.223134 9.168259 2.776250 10.346251 2.180729 11.713542 1.120014 12.917618 14.267042 2.803384 4.263111 6.783174 7.008868 5.118144 5.418612 7.902065 7.701877 4.762740 4.424481 9.264976 9.427963 3.095670 2.539607 10.287022 10.432930 2.549284 3.090939 11.793365 11.917813 1.786786 0.000000 18.829560 17.911544 18.318383 18.266932 14.220786 6.692380 7.826031 5.282085 9.210226 4.253186 10.387094 2.809245 11.752750 2.178401 12.945063 1.109360 2.181906 15.439147 16.671760 6.821183 7.041791 7.751178 7.939311 5.455191 5.167367 9.467585 9.306996 4.448096 4.786195 10.467337 10.329963 2.582159 3.129960 11.829959 11.970733 2.533241 3.093590 13.041047 12.869113 0.000000 18.923325 17.852611 18.472260 18.458469 14.208430 6.686125 7.820411 5.278947 9.200827 4.250255 10.379754 2.808463 11.740662 2.178166 12.936252 1.109270 2.182046 15.427160 16.624228 7.041116 6.806768 7.948292 7.734605 5.156554 5.462230 9.288119 9.463480 4.786031 4.441258 10.310947 10.476776 3.133842 2.578054 11.948262 11.823692 3.093263 2.533333 12.909979 12.982782 1.774712 0.000000 4.920519 4.105325 5.245051 4.275027 1.029408 7.683202 6.555103 9.072456 5.134773 10.250114 4.122222 11.619653 2.659213 12.824529 2.091842 14.180740 15.395485 2.089130 2.711816 7.621420 7.780868 6.708949 6.897316 9.319393 9.186703 5.282597 5.037346 10.207364 10.321016 4.651498 4.361045 11.711844 11.809866 2.459455 2.929144 12.794918 12.880730 2.976532 2.572335 14.255467 14.332147 0.000000 20.266040 19.186694 19.992439 19.667566 15.475893 7.862629 9.241639 6.724739 10.424704 5.319000 11.785580 4.284845 12.990947 2.844730 14.332072 2.198141 1.106534 16.797533 17.868898 7.987198 7.782183 9.502535 9.326305 6.843822 7.077047 10.365427 10.518967 5.499691 5.200804 11.849386 11.989608 4.816249 4.472909 13.066328 12.960543 3.166663 2.617704 14.408423 14.474023 3.108301 2.547422 15.484042 0.000000 20.175425 19.239313 19.847220 19.484083 15.484673 7.865388 9.244139 6.725102 10.430435 5.318821 11.789709 4.283652 12.999311 2.842598 14.337645 2.198004 1.106530 16.806116 17.910712 7.789915 7.986989 9.335234 9.495802 7.071223 6.848862 10.524729 10.374703 5.203434 5.497224 11.984397 11.858559 4.473608 4.813117 12.954764 13.092873 2.615361 3.163343 14.524435 14.369260 2.548751 3.108319 15.409865 1.785560 0.000000 21.027091 20.025705 20.612947 20.446898 16.316390 8.674093 9.943689 7.362588 11.251302 6.100676 12.523653 4.781832 13.826751 3.540716 15.093021 2.205077 1.105687 17.585661 18.748032 8.795964 8.790072 10.024591 10.013519 7.461469 7.468919 11.341630 11.347069 6.269234 6.266445 12.575044 12.586816 4.940394 4.938036 13.905338 13.916453 3.819026 3.820196 15.163952 15.116562 2.529738 2.531671 16.341143 1.787396 1.787302 0.000000 4.044618 2.706295 3.910213 4.470327 2.102711 9.066417 7.683185 10.246877 6.547473 11.612858 5.138206 12.817877 4.109901 14.172049 2.670173 15.392694 16.732392 1.105590 2.167294 9.322403 9.165652 7.797194 7.614648 10.192651 10.333194 6.681946 6.895163 11.816708 11.689531 5.038461 5.312259 12.888802 12.771143 4.642101 4.303433 14.343839 14.235015 2.440701 3.010871 15.450492 15.349195 2.983449 16.824539 16.915246 17.591632 0.000000 3.262234 2.761288 2.943430 3.256295 2.176683 9.291327 7.933286 10.498956 6.760827 11.845211 5.384795 13.072077 4.297169 14.410246 2.903941 15.649086 16.975109 1.124272 2.189192 9.358631 9.534368 7.868984 8.082906 10.610118 10.451916 7.090844 6.851783 11.900615 12.035168 5.604391 5.291994 13.036617 13.158415 4.438105 4.786059 14.459968 14.566588 3.275753 2.762597 15.618439 15.716754 2.515843 17.147581 17.054567 17.845603 1.787972 0.000000 2.811629 2.130481 3.902288 2.306345 2.749388 10.214582 9.070825 11.606400 7.653425 12.785455 6.574508 14.159981 5.118620 15.361191 4.193309 16.723398 17.932461 2.198276 1.111205 10.171127 10.243592 9.231732 9.319247 11.797865 11.734990 7.693984 7.591075 12.754402 12.806226 6.918243 6.794121 14.268348 14.313518 5.020632 5.168638 15.339973 15.377954 4.677642 4.571932 16.814336 16.848637 2.569838 17.988641 17.953489 18.883499 3.100413 2.556626 0.000000 3.686306 2.052588 4.653907 3.848829 2.710174 10.023161 8.860660 11.387129 7.479268 12.582636 6.380846 13.934197 4.977803 15.149702 4.039204 16.492453 17.714335 2.188578 1.103559 10.154662 9.917103 9.174962 8.918937 11.428292 11.634951 7.336648 7.649354 12.691610 12.496525 6.468124 6.812100 14.139773 13.963746 5.224967 4.747161 15.245063 15.077991 4.129823 4.723467 16.665328 16.512396 3.061109 17.694078 17.834996 18.653184 2.513469 3.112380 1.803300 0.000000 2.371359 3.086992 1.003438 2.824109 4.383427 11.269537 9.876923 12.397265 8.806230 13.777837 7.400449 14.939953 6.441654 16.310652 5.039158 17.495319 18.852049 3.158568 3.489051 11.300597 11.606001 9.664876 10.025098 12.513896 12.230425 9.232348 8.846173 13.805245 14.052840 7.597163 7.117430 14.804077 15.034115 6.496890 6.998773 16.337707 16.543421 5.313297 4.641341 17.378479 17.571489 4.565380 19.092503 18.911688 19.688026 3.483767 2.220977 3.681475 4.537582 0.000000 1.8956413 0.0377350 0.0376216 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= 215 215 216 216 219 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 16290 NPrTT= 79097 LenC2= 10554 LenP2D= 32081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.16D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 218 219 220 220 220 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1228.48603853916 -1228.29003956379 0.195998975371 -1228.56640970295 -0.276370139157 -1227.91548114077 0.650928562176 -1229.19174049281 -1.276259352036 -1229.20472562742 -0.012985134607 -1229.21248731500 -0.007761687581 -1229.21282083804 -0.000333523047 -1229.21291571919 -0.000094881148 -1229.21293180728 -0.000016088083 -1229.21343128133 -0.000499474051 -1229.21342162179 0.000009659540 -1229.21343183242 -0.000010210636 -1229.21343225282 -0.000000420393 -1229.21343228259 -0.000000029777 -1229.21343228354 -0.000000000951 -1229.21343228374 -0.000000000196 -1229.21343228372 0.000000000020 -1229.21343228 18 1.225913812188e+03 -5.733694024887e+03 1.853324004994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21909800e-01 -1.87014020e-02 2.11124213e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003515862 0.076040922 0.133754097 -0.061976825 -0.075795054 -0.036919001 0.053514284 -0.087588671 -0.011148470 0.029436231 0.072104979 -0.088434288 0.003237581 0.001593015 0.014274963 0.003091984 -0.005272579 -0.000895709 -0.003379220 0.004044150 0.001903818 0.000295131 0.006935889 0.003755946 -0.002269980 -0.007694721 -0.005205424 -0.003099388 -0.004333625 -0.002701282 0.004132532 0.007825442 0.003179234 0.003882890 0.004490879 0.001534779 0.002245091 -0.003752370 0.001089504 0.003159814 -0.008665684 -0.004188334 -0.012725442 0.003884288 0.003157865 -0.000396260 0.005311001 0.002906700 -0.006520686 -0.001842388 -0.000648119 0.010775931 -0.003600877 -0.000775112 -0.024650208 0.015933651 0.008280387 -0.000528260 0.007413326 -0.003410111 -0.000488252 0.002786649 0.007853056 0.000811980 -0.002538452 -0.007861001 -0.000008411 -0.007474271 0.003165421 0.000501097 -0.007610138 0.003114290 -0.000669245 -0.002582721 -0.007813193 0.000356966 0.002120276 0.007528626 0.000408415 0.007587648 -0.002985241 0.000103207 0.007565870 -0.003128846 0.001052543 0.002409563 0.007803048 -0.000309143 -0.007356370 0.003163713 -0.001118979 -0.002562696 -0.007722157 -0.000595634 -0.002622738 -0.007786920 -0.000463743 -0.007466291 0.003258564 0.000178433 0.007515311 -0.003767806 0.001525597 0.001890774 0.005960564 -0.000175199 0.007519118 -0.003223461 -0.000808284 0.002471128 0.007759005 0.002410073 -0.005261361 0.003703512 -0.002919370 -0.007839857 -0.013675263 0.001927488 -0.002794946 -0.007338836 0.001101793 -0.007469596 0.002796675 -0.001013438 0.010524503 -0.002562771 -0.001200977 0.002356385 0.006869002 -0.000608126 0.006711318 -0.002927500 -0.008094212 -0.001627431 -0.001084549 -0.002088864 -0.003332106 0.004360278 0.005251385 -0.005419980 -0.012036834 -0.000679240 0.007734284 -0.003737286 -0.003535276 0.003025006 0.006954690 0.007406354 -0.005290452 -0.006150224 0.133754097 0.020599090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1229.29241331640 -1229.29243313451 -0.000019818108 -1229.29240430568 0.000028828832 -1229.29243371933 -0.000029413650 -1229.29243556301 -0.000001843683 -1229.29243564501 -0.000000081995 -1229.29243565274 -0.000000007737 -1229.29243565324 -0.000000000494 -1229.29243565335 -0.000000000110 -1229.29243565 9 1.223864770525e+03 -5.703116390022e+03 1.839512916297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.267801 -18.807059 -18.805587 -18.798785 -13.991863 -9.956537 -9.935602 -9.924710 -9.894887 -9.892878 -9.889075 -9.886975 -9.885582 -9.885537 -9.884585 -9.883910 -9.883394 -9.883006 -9.877389 -7.859688 -5.880284 -5.879183 -5.872954 -0.990316 -0.926314 -0.915905 -0.833090 -0.733120 -0.722722 -0.707156 -0.690740 -0.674208 -0.652500 -0.632850 -0.606833 -0.574754 -0.557975 -0.544221 -0.522321 -0.514329 -0.507969 -0.505511 -0.485186 -0.456590 -0.446024 -0.431266 -0.423168 -0.417286 -0.408794 -0.405394 -0.396179 -0.386699 -0.378702 -0.370464 -0.370236 -0.361019 -0.359538 -0.353629 -0.345011 -0.337157 -0.336974 -0.325188 -0.322528 -0.317770 -0.313216 -0.302970 -0.295554 -0.290178 -0.285319 -0.283119 -0.280879 -0.280004 -0.275939 -0.274580 -0.272139 -0.271430 -0.269384 -0.259426 -0.252759 -0.247162 -0.180312 -0.108414 -0.100639 -0.033643 0.023968 0.047056 0.079327 0.083607 0.085407 0.089505 0.091092 0.093757 0.103369 0.111606 0.112313 0.121435 0.129376 0.135687 0.138650 0.146177 0.147643 0.149964 0.152727 0.154565 0.161652 0.166626 0.168004 0.171746 0.175887 0.180639 0.184055 0.187629 0.188391 0.190069 0.192715 0.197015 0.199134 0.201143 0.203623 0.206434 0.217673 0.225337 0.225786 0.232515 0.235250 0.239392 0.242552 0.247101 0.254158 0.266217 0.272012 0.279126 0.280867 0.282844 0.293429 0.302415 0.306869 0.309095 0.309858 0.313582 0.316060 0.320738 0.336533 0.338061 0.342576 0.355047 0.359602 0.368791 0.374472 0.383923 0.387831 0.392257 0.407908 0.414351 0.425852 0.432643 0.436327 0.454985 0.458905 0.463575 0.466433 0.470995 0.480478 0.493317 0.499731 0.505127 0.511406 0.516704 0.531075 0.548387 0.553809 0.555739 0.562818 0.570194 0.591209 0.609837 0.623400 0.661238 0.679293 0.699700 0.729090 0.740443 0.749643 0.769466 0.793412 0.808327 0.827003 0.834719 0.854524 0.878905 0.881966 0.890954 0.908891 0.928579 0.939593 0.956999 0.962028 0.963980 0.972268 0.982033 0.991204 0.995651 0.998036 1.008413 1.018478 1.024016 1.025629 1.055291 1.071759 1.083952 1.088942 1.094582 1.107120 1.121996 1.124109 1.140537 1.149542 1.166130 1.171599 1.175247 1.176835 1.179527 1.186064 1.189439 1.198298 1.222068 1.234539 1.262800 1.292120 1.330465 1.338265 1.399119 1.443102 1.482288 1.545861 1.581711 1.682010 4.982523 5.014601 5.023910 7.154883 22.472410 22.503450 22.533352 22.561241 22.582985 22.598819 22.611878 22.631177 22.649634 22.665087 22.677124 22.687107 22.692973 22.694874 31.502785 41.334625 41.382378 41.491122 191.357241 121.097265 29.118684 29.119071 29.118882 22.048984 15.958184 15.958368 15.959127 15.957614 15.958205 15.958118 15.958102 15.958929 15.958127 15.958133 15.958156 15.958198 15.958169 15.957729 18.405194 17.469930 17.472404 17.479323 2.550501 2.679066 2.813318 1.771500 1.323767 1.340234 1.404779 1.637247 1.747989 1.881504 1.895808 1.614812 1.552795 1.470222 1.484783 1.347721 1.186603 1.224746 1.254552 1.827189 1.514112 1.815852 0.898586 1.002690 1.201689 1.226255 1.207080 1.646378 1.115941 1.060211 1.262404 1.164259 1.255852 1.311075 1.492198 1.384792 1.627888 1.476211 1.449767 1.265950 1.511147 1.212172 1.194850 1.102649 1.250829 1.508591 1.124298 2.043914 1.238522 1.044404 1.172237 2.355827 1.031822 1.006575 2.451122 1.802350 2.105163 1.642689 3.232591 3.028837 2.847210 1.461922 1.594086 1.066702 1.021083 0.975399 1.173997 1.048083 1.074633 1.203316 1.192650 1.126882 1.179472 1.163569 1.197756 1.208210 1.083127 0.806918 1.384615 1.307178 1.137126 1.451630 1.161801 0.965245 1.354485 1.323005 0.827407 1.211464 1.220766 1.275056 1.171074 1.158587 1.126544 1.313831 1.190731 1.259428 1.132803 1.480544 1.529505 1.461580 1.572852 1.541710 1.540999 1.233403 1.692712 1.432733 1.391920 1.545550 1.461899 1.264650 1.568380 1.379954 1.063176 1.056485 1.939946 1.048331 1.222477 1.475663 1.490290 1.520596 1.976232 1.796785 1.825944 1.761458 1.936049 1.559499 1.753670 1.605885 2.135653 2.115499 1.809969 2.362196 2.369580 2.261814 2.859659 2.047334 2.229263 2.040295 2.171393 2.342635 2.263849 2.473448 2.711740 2.286676 2.272889 2.353097 1.624069 2.048937 1.462514 2.008417 1.991324 2.133262 2.299815 2.257401 2.398395 2.398218 2.554557 2.401431 2.425982 2.441413 2.577685 2.673378 2.488881 2.530212 3.092296 3.083696 2.690357 2.906580 2.920618 2.987680 3.095693 3.095193 3.094318 3.051607 2.494121 3.049682 3.115094 2.586283 3.101139 3.029174 2.876320 2.762438 3.078889 2.985335 2.634331 2.633575 2.596087 2.647701 2.616098 2.679869 2.556481 2.702856 2.572020 2.631404 2.557897 2.682746 2.614670 2.605852 2.567019 2.647167 2.634749 2.673786 2.676602 3.144674 3.108252 3.902834 3.018541 2.913505 3.114259 3.823770 3.050061 3.216890 3.152447 5.011872 13.820729 13.847998 13.833948 29.612890 57.412171 57.412928 57.416368 57.414295 57.408429 57.395803 57.403460 57.402242 57.394879 57.385607 57.378237 57.375020 57.374344 57.371045 80.072801 105.861973 105.856292 105.846160 495.064509 1.223864770525D+03 PT14720.200S 2017-08-21T14:18:44.000+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 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.104676 -0.476615 -0.634705 -0.621861 -0.262112 -0.396717 -0.400997 -0.402447 -0.394272 -0.392634 -0.387698 -0.386817 -0.400211 -0.365882 -0.403886 -0.367390 -0.704058 -0.364870 -0.302854 0.201665 0.197912 0.200548 0.199696 0.200632 0.201526 0.203597 0.199517 0.196092 0.199733 0.197779 0.199182 0.193042 0.198209 0.187223 0.219912 0.192298 0.196208 0.218760 0.190094 0.200406 0.201421 0.238974 0.211949 0.211606 0.216980 0.231965 0.206418 0.217075 0.232917 0.398011 0.00000 -9.95654 -9.93560 -9.92471 -9.89489 -9.89288 -9.88908 -9.88698 -9.88558 -9.88554 -9.88459 -9.88391 -9.88339 -9.88301 -9.87739 -7.85969 -5.88028 -5.87918 -5.87295 -0.99032 -0.92631 -0.91590 -0.83309 -0.73312 -0.72272 -0.70716 -0.69074 -0.67421 -0.65250 -0.63285 -0.60683 -0.57475 -0.55798 -0.54422 -0.52232 -0.51433 -0.50797 -0.50551 -0.48519 -0.45659 -0.44602 -0.43127 -0.42317 -0.41729 -0.40879 -0.40539 -0.39618 -0.38670 -0.37870 -0.37046 -0.37024 -0.36102 -0.35954 -0.35363 -0.34501 -0.33716 -0.33697 -0.32519 -0.32253 -0.31777 -0.31322 -0.30297 -0.29555 -0.29018 -0.28532 -0.28312 -0.28088 -0.28000 -0.27594 -0.27458 -0.27214 -0.27143 -0.26938 -0.25943 -0.25276 -0.24716 -0.18031 -0.10841 -0.10064 -0.03364 0.02397 0.04706 0.07933 0.08361 0.08541 0.08950 0.09109 0.09376 0.10337 0.11161 0.11231 0.12144 0.12938 0.13569 0.13865 0.14618 0.14764 0.14996 0.15273 0.15457 0.16165 0.16663 0.16800 0.17175 0.17589 0.18064 0.18406 0.18763 0.18839 0.19007 0.19271 0.19702 0.19913 0.20114 0.20362 0.20643 0.21767 0.22534 0.22579 0.23252 0.23525 0.23939 0.24255 0.24710 0.25416 0.26622 0.27201 0.27913 0.28087 0.28284 0.29343 0.30242 0.30687 0.30910 0.30986 0.31358 0.31606 0.32074 0.33653 0.33806 0.34258 0.35505 0.35960 0.36879 0.37447 0.38392 0.38783 0.39226 0.40791 0.41435 0.42585 0.43264 0.43633 0.45498 0.45890 0.46357 0.46643 0.47100 0.48048 0.49332 0.49973 0.50513 0.51141 0.51670 0.53107 0.54839 0.55381 0.55574 0.56282 0.57019 0.59121 0.60984 0.62340 0.66124 0.67929 0.69970 0.72909 0.74044 0.74964 0.76947 0.79341 0.80833 0.82700 0.83472 0.85452 0.87891 0.88197 0.89095 0.90889 0.92858 0.93959 0.95700 0.96203 0.96398 0.97227 0.98203 0.99120 0.99565 0.99804 1.00841 1.01848 1.02402 1.02563 1.05529 1.07176 1.08395 1.08894 1.09458 1.10712 1.12200 1.12411 1.14054 1.14954 1.16613 1.17160 1.17525 1.17684 1.17953 1.18606 1.18944 1.19830 1.22207 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6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74144 1.22674 0.98458 1.00084 1.22909 0.71906 1.80072 1.79089 1.79083 0.20974 0.21074 0.21126 0.72988 0.60822 0.60015 0.57988 0.22756 0.36880 1.13272 0.85902 0.97079 0.94878 1.03074 1.20442 1.06586 0.32316 0.46348 0.40869 1.13265 0.85918 0.96596 0.96062 1.07197 1.12474 1.14313 0.37607 0.48908 0.46791 1.13286 0.85891 0.98202 1.02463 1.16901 0.94262 1.14880 0.47736 0.34296 0.48214 1.15932 0.83105 0.83033 0.75520 0.89624 0.93065 1.22501 0.07876 0.12324 0.45975 1.17431 0.81421 0.72343 0.61925 0.85914 0.88325 0.90872 0.04993 0.15338 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0.193883 0.194188 0.193297 0.194049 0.193159 0.193114 0.195590 0.192744 0.192195 0.191980 0.192026 0.190234 0.189418 0.189290 0.183338 0.219844 0.187737 0.187597 0.215515 0.182694 0.194687 0.194804 0.250909 0.209700 0.209621 0.215080 0.233165 0.149440 0.241585 0.259118 0.367086 0.00000 -1.14943595e+00 -7.61172528e-03 -5.59198502e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9216 -0.0193 -0.1421 2.9251 -161.6844 -133.0202 -129.5934 2.1108 3.5619 0.5503 -20.2517 8.4124 11.8393 2.1108 3.5619 0.5503 -313.2362 -4.7731 28.4122 -62.7663 17.5935 62.8014 -49.8844 -1.9769 18.5474 14.9728 -37275.9565 -493.5242 -502.0637 446.6684 763.8019 18.6440 -37.5028 168.7754 -20.5240 -6284.9272 -6053.8469 -177.2538 30.8338 132.7346 13.6651 0 -1229.2924357 8.745E-9 1.05E-5 -15.0566446,6.2544506,8.802194,1.5693508,2.6481826,0.4091521 C01 [X(C14H31N1O3S1)] -1.149436 -0.0076117 -0.0559199 @ 0.000026728 -0.000027017 -0.000068477 -0.000046083 -0.000009891 0.000053614 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AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,15,18,19,5,3,4,2,1/CRV:17.1,19.3/rA:50S3OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s11;s12;s5s13;s14;s16;s5;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s17;s17;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000117481 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C14H31NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2196999999998 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,15,18,19,5,3,4,2,1/CRV:17.1,19.3/rA:50S3OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s11;s12;s5s13;s14;s16;s5;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s17;s17;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11406.inp" -scrdir="/scratch/" chk=000117481-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 000117481 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000144 0.000034 0.071561 0.024176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242647e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1410.4462303532 260 592 260 81 81 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2196999999998 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,15,18,19,5,3,4,2,1/CRV:17.1,19.3/rA:50S3OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s11;s12;s5s13;s14;s16;s5;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s17;s17;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.876949 0.000000 1.841465 2.867152 0.000000 1.616942 2.764620 2.780847 0.000000 4.857924 3.769663 5.032882 4.551853 0.000000 12.408454 11.388593 12.156680 11.850027 7.654051 0.000000 11.112518 10.098473 10.761356 10.656184 6.417563 1.545228 0.000000 13.683720 12.676161 13.299870 13.181187 8.983845 1.545433 2.581908 0.000000 9.842991 8.811120 9.663509 9.323518 5.071325 2.582731 1.545357 3.965528 0.000000 14.980837 13.968073 14.681804 14.398343 10.237233 2.583201 3.965656 1.545281 5.165923 0.000000 8.549817 7.525299 8.251036 8.169837 3.874670 3.964345 2.580366 5.162271 1.545221 6.510445 0.000000 16.259482 15.255739 15.853527 15.726537 11.557918 3.966313 5.164444 2.582542 6.512173 1.545573 7.744799 0.000000 7.294151 6.241064 7.237627 6.844710 2.492298 5.161772 3.961974 6.507839 2.579045 7.744952 1.545066 9.074985 0.000000 17.557204 16.548627 17.225057 16.958782 12.820680 5.166690 6.512317 3.966249 7.749394 2.583499 9.077569 1.545330 10.328402 0.000000 6.013654 4.970334 5.812423 5.778597 1.480090 6.498391 5.149953 7.731852 3.953191 9.065006 2.569590 10.314370 1.540516 11.639045 0.000000 18.837985 17.836484 18.416093 18.283760 14.135679 6.513428 7.747437 5.165548 9.079830 3.967024 10.327780 2.583011 11.649578 1.546011 12.897336 0.000000 20.129362 19.123399 19.773409 19.519317 15.397596 7.743649 9.073812 6.507543 10.326335 5.160470 11.645807 3.961666 12.905320 2.576977 14.210312 1.544096 0.000000 3.594937 2.495862 3.686341 3.655940 1.468428 8.965002 7.644947 10.226617 6.394279 11.541337 5.065164 12.809017 3.842919 14.120306 2.497553 15.391915 16.694365 0.000000 2.822837 1.477659 3.671315 2.917447 2.456448 10.083074 8.858561 11.423338 7.503229 12.664397 6.310005 13.995092 4.929811 15.246450 3.815783 16.570684 17.822180 1.540101 0.000000 12.412042 11.508105 12.209248 11.718361 7.739392 1.110234 2.180436 2.180043 2.815077 2.811361 4.253995 4.255671 5.285207 5.286269 6.680925 6.695883 7.825406 9.091168 10.159544 0.000000 12.566775 11.429492 12.449698 12.029083 7.732293 1.110289 2.180003 2.179940 2.808687 2.812329 4.252443 4.252711 5.276333 5.283980 6.678230 6.690311 7.820559 9.084414 10.096133 1.776010 0.000000 11.093785 10.227301 10.589977 10.620925 6.598716 2.179703 1.110351 2.812779 2.180459 4.254172 2.806597 5.285697 4.251398 6.693589 5.265621 7.830717 9.206976 7.736412 9.042195 2.533236 3.095380 0.000000 11.273000 10.145353 10.871299 10.969789 6.597589 2.179770 1.110216 2.807276 2.179607 4.251056 2.810221 5.277386 4.247923 6.686990 5.268404 7.819895 9.197634 7.734844 8.978109 3.095662 2.537480 1.776038 0.000000 13.811448 12.710074 13.387001 13.433054 9.110009 2.179632 2.810174 1.110265 4.250503 2.179825 5.278873 2.808353 6.682696 4.251499 7.808602 5.279080 6.683471 10.290973 11.512616 3.095210 2.534235 3.137884 2.578066 0.000000 13.670406 12.780436 13.162937 13.155365 9.115825 2.180342 2.810048 1.110357 4.254829 2.179850 5.279653 2.813204 6.689593 4.255269 7.810436 5.286556 6.689906 10.296502 11.568065 2.536352 3.095690 2.583822 3.127999 1.775946 0.000000 10.042141 8.863339 10.028850 9.552067 5.189389 2.814297 2.180204 4.253543 1.110015 5.286115 2.179984 6.690932 2.803204 7.829537 4.241648 9.208029 10.385365 6.560141 7.521127 3.144232 2.583358 3.095890 2.532908 4.440594 4.789119 0.000000 9.845520 8.961873 9.729400 9.153320 5.195122 2.809328 2.179960 4.254162 1.110193 5.283709 2.180593 6.693762 2.812207 7.830311 4.243774 9.213199 10.388806 6.567219 7.601663 2.584849 3.126935 2.537665 3.095136 4.785847 4.451147 1.776179 0.000000 14.986704 14.068996 14.727503 14.293165 10.304562 2.815035 4.255844 2.180439 5.289317 1.110249 6.693468 2.180159 7.831146 2.812339 9.199624 4.256245 5.279327 11.642657 12.728911 2.586508 3.140437 4.446414 4.787725 3.095701 2.533837 5.473359 5.171344 0.000000 15.110303 13.999855 14.923855 14.543517 10.293961 2.809471 4.252360 2.179960 5.280476 1.110339 6.688464 2.180013 7.819820 2.811767 9.193340 4.253450 5.276599 11.632771 12.672908 3.130411 2.581443 4.787452 4.445639 2.537139 3.095448 5.164784 5.456010 1.775912 0.000000 8.760331 7.592498 8.394658 8.577824 4.170601 4.249200 2.804156 5.274012 2.178802 6.684765 1.110052 7.816143 2.180064 9.200119 2.801900 10.377916 11.738869 5.203347 6.481857 4.785463 4.446149 3.122229 2.576368 5.154429 5.449016 2.536551 3.095017 7.040381 6.811347 0.000000 8.526633 7.699697 8.028902 8.122752 4.169039 4.250225 2.810125 5.281288 2.178830 6.688371 1.110230 7.825505 2.183147 9.206794 2.798182 10.389516 11.748197 5.204873 6.566606 4.440611 4.785049 2.578790 3.138497 5.462476 5.162612 3.094611 2.531863 6.812663 7.039096 1.776699 0.000000 16.250818 15.344759 15.741069 15.707838 11.663188 4.255880 5.283700 2.811512 6.694442 2.180430 7.825416 1.110407 9.208507 2.179923 10.375484 2.812705 4.251542 12.867101 14.115905 4.451562 4.788749 5.169031 5.455310 3.130575 2.585212 7.045606 6.823498 2.535848 3.095770 7.936515 7.747820 0.000000 16.363711 15.280214 15.923800 15.934830 11.652652 4.251127 5.279775 2.810128 6.686317 2.179786 7.819989 1.110317 9.197715 2.179901 10.368754 2.809643 4.249240 12.856990 14.064245 4.787123 4.441176 5.464119 5.156565 2.578504 3.136804 6.807510 7.040591 3.095355 2.535050 7.732918 7.946553 1.775991 0.000000 7.296097 6.449594 7.325768 6.608977 2.730430 5.277743 4.249541 6.687836 2.804884 7.823646 2.178620 9.206602 1.111266 10.389240 2.177529 11.754400 12.955557 4.121772 5.074602 5.164968 5.449979 4.446598 4.782630 7.035683 6.817461 3.122306 2.580122 7.751453 7.938086 3.094985 2.536968 9.304011 9.458924 0.000000 7.546603 6.298877 7.703478 7.142377 2.713298 5.299066 4.264346 6.702584 2.826069 7.842842 2.188787 9.219762 1.107314 10.405627 2.166304 11.765565 12.969404 4.098203 4.943279 5.487263 5.178604 4.797922 4.450103 6.818161 7.055588 2.595254 3.156358 7.975334 7.760007 2.539666 3.102913 9.481730 9.300166 1.778998 0.000000 17.566528 16.638382 17.267992 16.873928 12.878988 5.290700 6.696955 4.257589 7.836596 2.815810 9.213884 2.181334 10.397648 1.110318 11.748463 2.179619 2.802880 14.207598 15.304656 5.174571 5.470398 6.820821 7.044132 4.789212 4.449615 7.961885 7.759382 2.588077 3.139278 9.465713 9.301267 2.535316 3.096406 10.339469 10.510563 0.000000 17.667457 16.575273 17.431671 17.081603 12.865729 5.283235 6.690849 4.254214 7.825962 2.811911 9.206041 2.180929 10.384379 1.110395 11.739167 2.179762 2.802881 14.194968 15.253213 5.461816 5.164563 7.044639 6.812910 4.446367 4.789607 7.747871 7.946917 3.134226 2.583136 9.292818 9.464609 3.096198 2.537389 10.475093 10.343057 1.775920 0.000000 6.282373 5.036071 5.999646 6.316600 2.103708 6.698889 5.292530 7.834797 4.259189 9.215943 2.822528 10.396401 2.177014 11.760904 1.108187 12.966127 14.313359 2.735038 4.054498 7.052696 6.819864 5.473684 5.175488 7.753509 7.958382 4.443824 4.793912 9.479055 9.303531 2.599334 3.156671 10.491444 10.331973 3.093321 2.504616 11.972401 11.829835 0.000000 6.016441 5.263121 5.520370 5.753595 2.170819 6.653464 5.241798 7.783554 4.223134 9.168260 2.776250 10.346252 2.180729 11.713543 1.120014 12.917619 14.267043 2.803383 4.263111 6.783174 7.008869 5.118144 5.418612 7.902065 7.701877 4.762739 4.424481 9.264976 9.427964 3.095671 2.539607 10.287023 10.432930 2.549284 3.090938 11.793365 11.917814 1.786785 0.000000 18.829561 17.911544 18.318383 18.266932 14.220787 6.692380 7.826032 5.282085 9.210226 4.253185 10.387094 2.809245 11.752751 2.178401 12.945063 1.109360 2.181906 15.439148 16.671760 6.821183 7.041791 7.751179 7.939311 5.455192 5.167368 9.467586 9.306996 4.448097 4.786195 10.467337 10.329963 2.582159 3.129960 11.829959 11.970733 2.533241 3.093590 13.041047 12.869114 0.000000 18.923325 17.852611 18.472260 18.458469 14.208430 6.686125 7.820411 5.278947 9.200826 4.250254 10.379754 2.808462 11.740662 2.178166 12.936252 1.109270 2.182046 15.427160 16.624228 7.041115 6.806768 7.948292 7.734605 5.156554 5.462229 9.288119 9.463480 4.786030 4.441257 10.310947 10.476776 3.133842 2.578054 11.948261 11.823691 3.093263 2.533333 12.909979 12.982782 1.774712 0.000000 4.920519 4.105326 5.245051 4.275027 1.029408 7.683202 6.555102 9.072456 5.134773 10.250114 4.122222 11.619653 2.659212 12.824529 2.091842 14.180739 15.395485 2.089130 2.711817 7.621420 7.780868 6.708948 6.897315 9.319392 9.186703 5.282596 5.037346 10.207364 10.321016 4.651498 4.361044 11.711844 11.809866 2.459455 2.929143 12.794918 12.880730 2.976532 2.572334 14.255467 14.332146 0.000000 20.266040 19.186694 19.992439 19.667566 15.475894 7.862629 9.241639 6.724739 10.424704 5.319000 11.785581 4.284845 12.990948 2.844730 14.332072 2.198141 1.106535 16.797533 17.868897 7.987198 7.782183 9.502536 9.326306 6.843822 7.077047 10.365427 10.518967 5.499691 5.200804 11.849386 11.989608 4.816249 4.472909 13.066328 12.960543 3.166662 2.617703 14.408423 14.474024 3.108301 2.547423 15.484041 0.000000 20.175425 19.239313 19.847220 19.484083 15.484674 7.865388 9.244139 6.725101 10.430435 5.318820 11.789710 4.283652 12.999312 2.842597 14.337645 2.198004 1.106530 16.806116 17.910712 7.789915 7.986988 9.335235 9.495802 7.071224 6.848862 10.524729 10.374702 5.203434 5.497224 11.984397 11.858559 4.473607 4.813117 12.954764 13.092874 2.615361 3.163343 14.524435 14.369260 2.548751 3.108319 15.409865 1.785560 0.000000 21.027092 20.025706 20.612947 20.446899 16.316391 8.674093 9.943690 7.362588 11.251302 6.100676 12.523654 4.781832 13.826752 3.540716 15.093022 2.205077 1.105687 17.585662 18.748032 8.795965 8.790072 10.024592 10.013520 7.461470 7.468919 11.341630 11.347069 6.269234 6.266445 12.575044 12.586817 4.940394 4.938036 13.905339 13.916454 3.819026 3.820196 15.163952 15.116563 2.529738 2.531671 16.341143 1.787397 1.787302 0.000000 4.044618 2.706296 3.910214 4.470327 2.102710 9.066417 7.683184 10.246876 6.547473 11.612858 5.138205 12.817876 4.109900 14.172049 2.670173 15.392693 16.732391 1.105590 2.167293 9.322403 9.165652 7.797193 7.614647 10.192650 10.333193 6.681945 6.895163 11.816707 11.689530 5.038461 5.312258 12.888802 12.771143 4.642101 4.303432 14.343839 14.235015 2.440700 3.010869 15.450492 15.349194 2.983448 16.824538 16.915245 17.591632 0.000000 3.262234 2.761289 2.943429 3.256296 2.176683 9.291327 7.933286 10.498956 6.760827 11.845211 5.384794 13.072077 4.297169 14.410246 2.903942 15.649086 16.975109 1.124272 2.189193 9.358631 9.534368 7.868984 8.082906 10.610117 10.451916 7.090844 6.851783 11.900614 12.035168 5.604391 5.291993 13.036618 13.158415 4.438105 4.786059 14.459968 14.566589 3.275753 2.762596 15.618439 15.716753 2.515843 17.147581 17.054567 17.845603 1.787972 0.000000 2.811629 2.130481 3.902288 2.306345 2.749387 10.214582 9.070824 11.606400 7.653425 12.785455 6.574507 14.159981 5.118619 15.361191 4.193309 16.723397 17.932460 2.198275 1.111205 10.171127 10.243592 9.231731 9.319246 11.797864 11.734989 7.693984 7.591075 12.754402 12.806226 6.918243 6.794121 14.268348 14.313517 5.020632 5.168637 15.339973 15.377954 4.677642 4.571931 16.814336 16.848636 2.569838 17.988641 17.953489 18.883499 3.100413 2.556626 0.000000 3.686306 2.052588 4.653907 3.848829 2.710174 10.023161 8.860660 11.387129 7.479268 12.582636 6.380846 13.934198 4.977802 15.149702 4.039204 16.492452 17.714335 2.188578 1.103559 10.154662 9.917103 9.174962 8.918936 11.428292 11.634951 7.336647 7.649354 12.691609 12.496525 6.468125 6.812100 14.139773 13.963746 5.224967 4.747161 15.245064 15.077992 4.129823 4.723466 16.665329 16.512395 3.061109 17.694077 17.834996 18.653184 2.513469 3.112381 1.803300 0.000000 2.371359 3.086992 1.003438 2.824109 4.383427 11.269538 9.876923 12.397265 8.806230 13.777838 7.400449 14.939954 6.441654 16.310653 5.039159 17.495319 18.852049 3.158568 3.489051 11.300597 11.606002 9.664876 10.025098 12.513896 12.230425 9.232348 8.846173 13.805245 14.052841 7.597164 7.117430 14.804078 15.034116 6.496890 6.998773 16.337708 16.543422 5.313297 4.641341 17.378479 17.571489 4.565380 19.092503 18.911688 19.688026 3.483767 2.220977 3.681475 4.537582 0.000000 C14H31NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2196999999998 AuxInfo=1/0/N:17,16,14,12,10,8,6,7,9,11,13,15,18,19,5,3,4,2,1/CRV:17.1,19.3/rA:50S3OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s11;s12;s5s13;s14;s16;s5;s2s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s17;s17;s17;s18;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8956410 0.0377350 0.0376216 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= 16290 NPrTT= 79097 LenC2= 10554 LenP2D= 32081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.16D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 218 219 220 220 220 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1228.52590339143 -1228.73945427444 -0.213550883015 -1227.98676399147 0.752690282967 -1227.85873846665 0.128025524828 -1229.17056018594 -1.311821719297 -1229.21354387424 -0.042983688300 -1229.28296291845 -0.069419044204 -1229.28452838206 -0.001565463614 -1229.29185463987 -0.007326257806 -1229.29214879977 -0.000294159905 -1229.29218373051 -0.000034930737 -1229.29237622143 -0.000192490918 -1229.29232097313 0.000055248296 -1229.29237381273 -0.000052839602 -1229.29237829354 -0.000004480806 -1229.29237828527 0.000000008265 -1229.29237831555 -0.000000030281 -1229.29237831676 -0.000000001211 -1229.29237831680 -0.000000000032 -1229.29237831683 -0.000000000037 -1229.29237832 20 1.223864948918e+03 -5.703116605048e+03 1.839513047460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754085. IVT= 225010 IEndB= 225010 NGot= 939524096 MDV= 363659672 LenX= 363659672 LenY= 363591631 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= 33930 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543783. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.83D+02 8.07D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 4.35D+02 5.51D+00. 150 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.44D+00 2.10D-01. 148 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.99D-04 3.60D-03. 60 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 6.21D-08 2.89D-05. 5 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 4.39D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 6.73D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 666 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.667 10.123 171.932 5.112 -2.753 162.405 318.274 29.283 338.387 10.100 -6.988 358.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3046.900S 2017-08-21T14:31:40.000+02:00 -88.26779 -18.80705 -18.80559 -18.79878 -13.99187 -9.95654 -9.93560 -9.92471 -9.89489 -9.89288 -9.88908 -9.88698 -9.88558 -9.88554 -9.88459 -9.88391 -9.88339 -9.88300 -9.87739 -7.85968 -5.88028 -5.87917 -5.87295 -0.99031 -0.92631 -0.91590 -0.83309 -0.73312 -0.72272 -0.70715 -0.69074 -0.67421 -0.65250 -0.63285 -0.60683 -0.57475 -0.55798 -0.54422 -0.52232 -0.51433 -0.50797 -0.50551 -0.48518 -0.45659 -0.44602 -0.43126 -0.42317 -0.41728 -0.40879 -0.40539 -0.39618 -0.38670 -0.37870 -0.37046 -0.37024 -0.36102 -0.35954 -0.35363 -0.34501 -0.33715 -0.33697 -0.32519 -0.32253 -0.31777 -0.31322 -0.30297 -0.29555 -0.29018 -0.28532 -0.28312 -0.28088 -0.28000 -0.27594 -0.27458 -0.27214 -0.27143 -0.26938 -0.25942 -0.25276 -0.24716 -0.18031 -0.10841 -0.10064 -0.03364 0.02397 0.04705 0.07933 0.08361 0.08541 0.08951 0.09109 0.09376 0.10337 0.11160 0.11231 0.12143 0.12937 0.13569 0.13865 0.14617 0.14764 0.14996 0.15273 0.15456 0.16165 0.16662 0.16800 0.17175 0.17589 0.18064 0.18405 0.18763 0.18839 0.19007 0.19272 0.19702 0.19913 0.20115 0.20363 0.20643 0.21767 0.22534 0.22578 0.23251 0.23525 0.23939 0.24255 0.24710 0.25415 0.26621 0.27201 0.27913 0.28087 0.28285 0.29344 0.30242 0.30688 0.30910 0.30987 0.31359 0.31607 0.32074 0.33654 0.33806 0.34258 0.35505 0.35960 0.36879 0.37448 0.38392 0.38783 0.39226 0.40790 0.41435 0.42584 0.43263 0.43632 0.45498 0.45889 0.46356 0.46643 0.47100 0.48047 0.49331 0.49973 0.50513 0.51140 0.51670 0.53107 0.54838 0.55381 0.55573 0.56281 0.57019 0.59120 0.60984 0.62339 0.66123 0.67929 0.69969 0.72909 0.74044 0.74964 0.76945 0.79341 0.80831 0.82700 0.83472 0.85452 0.87891 0.88197 0.89096 0.90889 0.92858 0.93959 0.95700 0.96203 0.96398 0.97227 0.98204 0.99121 0.99565 0.99804 1.00842 1.01848 1.02402 1.02563 1.05529 1.07176 1.08395 1.08894 1.09458 1.10712 1.12200 1.12411 1.14054 1.14954 1.16613 1.17160 1.17525 1.17683 1.17953 1.18606 1.18944 1.19830 1.22206 1.23454 1.26280 1.29212 1.33046 1.33826 1.39912 1.44309 1.48229 1.54586 1.58171 1.68200 4.98252 5.01467 5.02390 7.15489 22.47241 22.50345 22.53335 22.56124 22.58299 22.59882 22.61188 22.63118 22.64964 22.66509 22.67713 22.68711 22.69297 22.69488 31.50278 41.33463 41.38238 41.49113 191.35725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.969550 -0.407683 -0.591312 -0.561332 -0.289554 -0.386146 -0.384774 -0.384519 -0.382151 -0.382287 -0.371484 -0.372651 -0.398296 -0.353437 -0.371912 -0.356653 -0.696561 -0.323923 -0.352017 0.193885 0.194188 0.193301 0.194056 0.193163 0.193117 0.195589 0.192745 0.192197 0.191979 0.192031 0.190236 0.189418 0.189290 0.183334 0.219845 0.187736 0.187594 0.215529 0.182708 0.194684 0.194799 0.250914 0.209698 0.209622 0.215078 0.233195 0.149461 0.241556 0.259101 0.367094 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 S O O O N C C C C C C C C C C C C C C 0.969550 -0.407683 -0.224218 -0.561332 -0.038640 0.001927 0.002583 0.001761 0.006183 0.001889 0.010782 0.006057 0.004883 0.021893 0.026325 0.032830 -0.062162 0.058733 0.148640 0.00000 -1.14873968e+00 6.19800584e-02 3.12044081e-02 2.69667347e+02 1.01233641e+01 1.71931658e+02 5.11192393e+00 -2.75309431e+00 1.62405156e+02 -8.8585 -0.0012 0.0005 0.0021 4.2107 6.7003 10.1151 20.2494 21.3320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6914 20.2072 20.7015 25.9996 36.7259 44.1869 53.0360 59.3310 68.9710 82.0109 88.4733 101.0473 115.0391 117.9403 134.0976 137.4915 140.9034 148.8955 152.3781 156.6481 170.9437 218.4933 231.5571 239.7988 264.2167 275.1970 313.7942 316.9822 366.5692 380.4908 438.8135 445.7920 452.5817 492.4403 500.9570 536.8419 540.6215 669.8384 719.1356 721.0397 726.1996 737.9391 759.5532 789.2362 794.8247 836.4283 886.3675 888.2252 899.2564 913.8260 939.1854 977.1176 985.6827 988.2143 1003.6270 1024.7851 1028.3991 1030.4414 1043.4118 1054.3736 1060.2794 1072.9229 1075.5777 1080.3521 1082.2343 1083.4240 1104.2298 1125.8470 1154.8297 1160.7174 1181.0991 1196.2591 1203.5581 1215.7472 1230.8259 1236.5239 1254.0776 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