Gaussian 09 GINC-KIMIK2068 CBGUSER 000238534 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:18,16,15,12,11,6,9,4,8,3,10,5,14,7,17,13,2,1/CRV:15.3,17.2/rA:52NN2CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s8;s8;s9;s6;s1s7;s10;s11;s12;s2s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17554.inp" -scrdir="/scratch/" chk=000238534.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238534 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 2 13 48 17 4 5 19 20 6 21 22 7 23 24 12 25 26 13 27 28 9 10 29 30 11 31 32 14 33 34 15 35 36 16 37 38 39 40 17 41 42 18 43 44 45 46 47 49 50 51 52 1.3793 1.5009 1.0307 1.3026 1.5347 1.5347 1.1074 1.107 1.5345 1.1071 1.1072 1.5338 1.1073 1.1079 1.5352 1.1069 1.107 1.5356 1.1096 1.1066 1.5342 1.5344 1.1074 1.1073 1.5345 1.1071 1.1069 1.5345 1.1079 1.107 1.5352 1.1071 1.1068 1.5271 1.1077 1.1076 1.1149 1.111 1.5055 1.1109 1.1116 1.5271 1.1075 1.1076 1.0959 1.096 1.0957 1.0956 1.096 1.0956 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 13 1 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 12 12 25 5 5 5 13 13 27 9 9 9 10 10 29 8 8 8 11 11 31 8 8 8 14 14 33 9 9 9 15 15 35 6 6 6 16 16 37 1 1 1 7 7 39 10 10 10 17 17 41 11 11 11 18 18 43 12 12 12 45 45 46 2 2 14 15 15 15 50 50 51 1 1 1 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 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 18 18 18 18 18 18 13 48 48 17 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 7 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 14 49 49 50 51 52 51 52 52 110.8363 116.9143 111.8272 119.7503 111.3943 109.8377 109.8597 109.8615 109.9579 105.777 111.4117 109.9086 109.8679 109.8673 109.8469 105.7851 111.2981 109.8561 109.7809 110.0589 109.8712 105.8307 111.4833 109.9866 109.9612 109.7769 109.7648 105.7064 110.7518 110.0988 110.0044 109.5654 110.585 105.717 111.5414 110.0454 110.1058 109.7744 109.7571 105.4386 111.394 109.8899 109.9229 109.8331 109.8632 105.7853 112.0187 109.7549 110.0232 109.0292 110.1326 105.6808 111.513 109.9345 109.9685 109.7866 109.8034 105.6699 111.7102 109.8558 109.8708 109.6988 109.7073 105.8283 108.4502 108.1214 112.2749 110.5303 110.9433 106.4839 112.0379 109.936 110.1105 108.4214 110.7957 105.3061 111.7158 109.8705 109.8493 109.7102 109.6968 105.8284 111.624 111.6103 111.1835 107.3679 107.4196 107.4057 117.9481 126.7765 115.27 111.5956 111.1931 111.6163 107.4166 107.3566 107.4339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 48 2 2 2 48 48 48 1 1 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 9 9 9 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 10 10 41 41 42 42 11 11 11 43 43 43 44 44 44 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 13 13 13 13 13 13 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 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 18 18 18 18 18 18 18 18 18 17 17 7 39 40 7 39 40 14 49 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 16 37 38 16 37 38 16 37 38 1 39 40 1 39 40 1 39 40 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 47 2 49 2 49 2 49 50 51 52 50 51 52 50 51 52 162.8031 33.0594 171.1608 51.2809 -65.8924 -56.4495 -176.3294 66.4973 172.6142 -6.4946 -179.9843 -57.9616 58.0468 58.0608 -179.9165 -63.9081 -57.8922 64.1306 -179.861 -179.9353 57.9117 -58.0713 -57.9941 179.8529 63.8698 58.0293 -64.1237 179.8933 -179.9945 57.9953 -58.0172 57.9589 -64.0514 179.9361 -58.0135 179.9762 63.9637 -179.9359 58.7326 -57.3834 -57.9004 -179.2319 64.6522 58.2525 -63.079 -179.1949 -179.9999 58.0267 -58.0053 -57.8686 -179.8421 64.126 57.9094 -64.064 179.9041 -177.5913 -59.2279 58.6604 -55.9458 62.4176 -179.6941 60.1947 178.5581 -63.5536 179.8604 57.9057 -58.124 57.7734 -64.1813 179.789 -58.0326 -179.9872 63.983 179.8247 -58.9148 56.9681 -57.9323 63.3282 179.2112 57.5169 178.7774 -65.3396 179.9315 -58.062 57.8802 -58.081 63.9255 179.8677 57.8814 179.8879 -64.1699 -68.2742 171.0975 55.513 170.048 49.4196 -66.1649 54.5204 -66.1079 178.3075 179.9836 -58.0145 58.0136 57.8918 179.8937 -64.0782 -57.8698 64.132 -179.8399 60.1019 -60.058 -179.9646 -177.8344 62.0057 -57.9009 -61.9867 177.8534 57.9468 135.2336 -45.5558 -103.2636 75.9471 11.8312 -168.9582 -60.0597 -179.9767 60.0703 177.8463 57.9293 -62.0237 61.9981 -57.9189 -177.8719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 312 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 10711 LenP2D= 32478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.54D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00285 0.00300 0.00301 0.00306 0.00310 0.00310 0.00311 0.00314 0.00318 0.00322 0.00342 0.00407 0.00408 0.00420 0.00789 0.01328 0.01860 0.03378 0.03402 0.03405 0.03407 0.03413 0.03424 0.03431 0.03465 0.03473 0.03483 0.03507 0.04022 0.04163 0.04715 0.04767 0.04768 0.04769 0.04770 0.04775 0.04784 0.04786 0.04806 0.04810 0.04833 0.05028 0.05362 0.05426 0.05478 0.05481 0.05561 0.05569 0.08278 0.08368 0.08397 0.08404 0.08418 0.08420 0.08435 0.08438 0.08441 0.08454 0.08476 0.09080 0.09471 0.12174 0.12232 0.12250 0.12257 0.12262 0.12274 0.12281 0.12290 0.12296 0.12305 0.12323 0.12350 0.12800 0.14172 0.15671 0.16000 0.16000 0.16001 0.16001 0.16005 0.16079 0.21344 0.21771 0.21877 0.21902 0.21905 0.21905 0.21908 0.21909 0.21915 0.21929 0.22003 0.22072 0.22149 0.22308 0.24373 0.28251 0.28819 0.28945 0.28963 0.28994 0.28999 0.29010 0.29030 0.29034 0.29042 0.29369 0.29567 0.29693 0.30574 0.31699 0.32098 0.32368 0.32465 0.32597 0.32665 0.32812 0.32839 0.32848 0.32853 0.32859 0.32865 0.32867 0.32880 0.32882 0.32895 0.32902 0.32905 0.32912 0.32915 0.32916 0.32920 0.32926 0.32930 0.32935 0.32945 0.33059 0.33474 0.34040 0.34132 0.34138 0.34143 0.34165 0.34259 0.35281 0.42562 0.49115 0.70472 RFO step: Lambda= 0.00000000D+00. 1 2 3 0.00229878 0.00000133 0.00000000 0.00000030 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 2.60932 2.77541 1.95178 2.48428 2.92027 2.92035 2.09763 2.09817 2.92060 2.09818 2.09793 2.91954 2.09772 2.09722 2.92129 2.09821 2.09818 2.91322 2.09295 2.09995 2.91968 2.91884 2.09761 2.09565 2.92063 2.09882 2.09898 2.93566 2.09618 2.09911 2.92121 2.09807 2.09821 2.91811 2.09613 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1.00939 -1.11103 3.13683 -3.14097 1.01013 -1.00983 -1.00881 -3.14089 1.12233 1.01080 -1.12128 -3.14125 3.12621 -1.09258 0.96017 -1.02384 1.04057 3.09331 1.00581 3.07021 -1.16023 3.13085 0.99956 -1.02085 1.00467 -1.12662 3.13615 -1.01811 3.13379 1.11338 3.12909 -1.03019 0.99264 -1.02376 1.10015 3.12299 0.99206 3.11598 -1.14438 3.14051 -1.01183 1.00938 -1.01022 1.12063 -3.14135 1.00827 3.13912 -1.12286 -1.16632 2.99527 0.95492 2.98859 0.86700 -1.17335 0.97068 -1.15092 3.09192 3.13981 -1.01124 1.00777 1.00852 3.14065 -1.12352 -1.01113 1.12100 3.14002 1.04164 -1.04496 3.13991 -3.11355 1.08304 -1.01528 -1.08589 3.11070 1.01238 2.20342 -0.96111 -1.96643 1.15222 0.06319 -3.10134 -1.04137 -3.14007 1.04459 3.11328 1.01458 -1.08394 1.08661 -1.01210 -3.11062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.010226 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.412657e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 2 13 48 17 4 5 19 20 6 21 22 7 23 24 12 25 26 13 27 28 9 10 29 30 11 31 32 14 33 34 15 35 36 16 37 38 39 40 17 41 42 18 43 44 45 46 47 49 50 51 52 1.3808 1.4687 1.0328 1.3146 1.5453 1.5454 1.11 1.1103 1.5455 1.1103 1.1102 1.545 1.1101 1.1098 1.5459 1.1103 1.1103 1.5416 1.1075 1.1112 1.545 1.5446 1.11 1.109 1.5455 1.1106 1.1107 1.5535 1.1092 1.1108 1.5458 1.1103 1.1103 1.5442 1.1092 1.1093 1.1044 1.1151 1.5107 1.1112 1.1061 1.5442 1.1094 1.1093 1.1065 1.1065 1.1057 1.1124 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 13 1 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 12 12 25 5 5 5 13 13 27 9 9 9 10 10 29 8 8 8 11 11 31 8 8 8 14 14 33 9 9 9 15 15 35 6 6 6 16 16 37 1 1 1 7 7 39 10 10 10 17 17 41 11 11 11 18 18 43 12 12 12 45 45 46 2 2 14 15 15 15 50 50 51 1 1 1 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 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 18 18 18 18 18 18 13 48 48 17 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 7 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 14 49 49 50 51 52 51 52 52 117.0542 119.1788 117.2254 119.6578 113.3727 109.2569 109.2363 109.2137 109.2773 106.2362 113.2531 109.317 109.2783 109.2541 109.2622 106.2356 112.9341 109.2765 109.2693 109.5561 109.2906 106.297 113.3848 109.3383 109.302 109.1749 109.1805 106.2098 112.528 110.0601 108.9796 108.7745 109.6841 106.6431 113.0708 109.4868 109.6276 109.0618 109.3422 106.0058 113.4439 109.3103 109.29 109.1912 109.2123 106.1335 113.5862 109.2634 109.3686 108.8143 109.3113 106.2343 113.3405 109.2854 109.3386 109.2409 109.2227 106.1616 112.9634 109.1534 109.1579 109.5696 109.5266 106.2469 111.1042 106.7628 111.8513 110.4445 109.5816 106.9836 113.2197 108.4934 110.2696 109.3365 108.3237 107.0122 113.0587 109.1538 109.1208 109.5226 109.5366 106.2175 110.9473 110.9782 111.5687 107.5849 107.8027 107.7879 120.9748 122.0868 116.9247 110.9584 111.582 110.9678 107.8091 107.5554 107.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 48 2 2 2 48 48 48 1 1 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 9 9 9 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 10 10 41 41 42 42 11 11 11 43 43 43 44 44 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 13 13 13 13 13 13 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 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 18 18 18 18 18 18 18 18 17 17 7 39 40 7 39 40 14 49 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 16 37 38 16 37 38 16 37 38 1 39 40 1 39 40 1 39 40 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 47 2 49 2 49 2 49 50 51 52 50 51 52 50 51 164.1703 13.2966 158.8157 38.3328 -78.3765 -49.7337 -170.2167 73.0741 175.9945 -2.6174 179.9518 -57.9788 57.9001 57.8965 179.9659 -64.1552 -57.9261 64.1432 -179.9778 -179.6691 58.1207 -57.804 -57.5898 -179.7999 64.2754 58.2317 -63.9785 -179.9032 -179.9042 58.0227 -57.8504 57.9913 -64.0818 -179.9549 -57.8435 -179.9166 64.2103 179.6937 58.2004 -58.4168 -58.2531 -179.7464 63.6364 57.8406 -63.6527 179.7301 -179.9668 57.8745 -57.8599 -57.8028 -179.9614 64.3041 57.9118 -64.2469 -179.9814 179.1073 -62.6113 55.0003 -58.6701 59.6113 177.223 57.6181 175.8995 -66.4889 179.3795 57.2654 -58.494 57.5584 -64.5557 179.685 -58.3369 179.549 63.7896 179.2868 -59.0211 56.8767 -58.6537 63.0384 178.9362 56.8439 178.5359 -65.5662 179.9382 -57.9727 57.8337 -57.8815 64.2076 -179.986 57.7685 179.8576 -64.336 -66.8196 171.6192 54.7218 171.2386 49.6774 -67.2201 55.6222 -65.939 177.1635 179.8973 -57.9393 57.7399 57.7834 179.9468 -64.3741 -57.9336 64.2298 179.9089 59.6812 -59.8728 179.9031 -178.3938 62.0522 -58.1719 -62.2185 178.2275 58.0034 126.3016 -55.0174 -112.6119 66.0691 3.6735 -177.6455 -59.6661 -179.9126 59.8513 178.3772 58.1307 -62.1054 62.2584 -57.9882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:18,16,15,12,11,6,9,4,8,3,10,5,14,7,17,13,2,1/CRV:15.3,17.2/rA:52NN2CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s8;s8;s9;s6;s1s7;s10;s11;s12;s2s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6101411 0.0657296 0.0602023 -9.88535 -9.88318 -9.88247 -9.88243 -9.88201 -9.88117 -9.88076 -9.88022 -9.87827 -9.87817 -9.87712 -9.87199 -9.87102 -0.90764 -0.75931 -0.73115 -0.72535 -0.70787 -0.69680 -0.66930 -0.65413 -0.62012 -0.60015 -0.56730 -0.54918 -0.53297 -0.51987 -0.51399 -0.50989 -0.50870 -0.49744 -0.46238 -0.42941 -0.42030 -0.41643 -0.40717 -0.39042 -0.38522 -0.38117 -0.37564 -0.37376 -0.36872 -0.35492 -0.35128 -0.34706 -0.33869 -0.32984 -0.32385 -0.31643 -0.31511 -0.30854 -0.30443 -0.29544 -0.29255 -0.28884 -0.28691 -0.28279 -0.28120 -0.27855 -0.27406 -0.27174 -0.27056 -0.26809 -0.25271 -0.24978 -0.20613 -0.16856 -0.02125 0.06710 0.08634 0.08857 0.09325 0.09419 0.09465 0.10437 0.10665 0.11289 0.11497 0.12126 0.12804 0.13231 0.13632 0.14393 0.14626 0.14867 0.15555 0.15689 0.15886 0.16270 0.16483 0.16704 0.17150 0.17627 0.18040 0.18515 0.18557 0.18684 0.18883 0.19215 0.19446 0.19877 0.20110 0.20185 0.20678 0.21085 0.21488 0.22188 0.22707 0.23125 0.23827 0.24122 0.24305 0.24716 0.24852 0.25314 0.26028 0.26529 0.26874 0.27038 0.27914 0.28132 0.28259 0.29941 0.30291 0.30760 0.30846 0.31220 0.31463 0.31856 0.32155 0.32597 0.33038 0.33410 0.33921 0.35081 0.36700 0.36983 0.37186 0.37383 0.37539 0.38065 0.38458 0.40396 0.40875 0.42503 0.42571 0.44471 0.45006 0.45705 0.46336 0.46892 0.47919 0.48717 0.49716 0.50851 0.51076 0.51647 0.52228 0.52797 0.53802 0.54099 0.54812 0.56364 0.56924 0.58234 0.61486 0.63680 0.67740 0.68606 0.72487 0.74450 0.76401 0.79520 0.84279 0.84665 0.86908 0.88562 0.91301 0.92474 0.93065 0.94338 0.96161 0.96900 0.97426 0.97631 0.98007 0.99240 1.00461 1.00870 1.01229 1.01615 1.01739 1.02202 1.04141 1.04818 1.08717 1.09451 1.09547 1.10078 1.10720 1.11935 1.12355 1.12685 1.13837 1.16687 1.16899 1.17330 1.17720 1.18500 1.19132 1.19162 1.20151 1.20996 1.22354 1.23430 1.26394 1.27083 1.29572 1.33972 1.36684 1.39585 1.42825 1.48541 1.50353 1.56201 22.47524 22.49463 22.53618 22.55582 22.58355 22.59118 22.61857 22.62385 22.65316 22.65681 22.67678 22.68060 22.69003 22.69206 22.69584 22.69878 31.44526 31.54220 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 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0.08123 -0.08909 0.03054 0.03463 -0.05792 -0.01542 -0.15928 -0.03759 0.19847 0.38581 -0.02408 -0.06147 0.07707 0.16272 0.07953 0.69365 0.03640 0.78448 0.04498 0.38447 -0.11340 -0.14500 0.17900 0.06885 -0.32593 -0.08072 -0.02116 -0.02573 -0.10314 0.11564 0.17667 -0.05148 0.35956 -0.16702 -0.12643 0.35069 0.19615 -0.05375 -0.16246 -0.20195 -0.16398 -0.11186 0.04873 0.08918 0.01118 0.01151 -0.00186 -0.01098 -0.00017 -0.00846 0.00165 0.00824 0.00289 -0.00251 0.00656 0.00005 -0.00041 -0.00041 -0.00134 0.00010 0.00238 -0.00022 -0.00021 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00000 0.00017 0.00018 0.00000 0.00000 -0.00025 0.00034 0.00030 0.00000 0.00376 0.00028 -0.00007 -0.00024 0.00005 0.00188 -0.00396 0.00473 0.00776 0.00594 0.01163 0.00671 -0.01478 0.00961 -0.01574 0.00292 0.01548 -0.01361 -0.00981 0.00037 -0.00007 -0.02431 0.01759 0.01103 -0.03731 0.03720 0.01410 -0.01730 0.00230 -0.00380 -0.04854 -0.01253 0.06830 0.01243 0.01296 0.02767 0.07142 0.01718 0.05441 -0.03944 -0.04325 0.00312 -0.06480 -0.08261 -0.01066 -0.02360 0.03885 0.00406 0.09703 -0.00308 0.04497 -0.01619 0.01080 0.00110 -0.00179 -0.00058 -0.00970 -0.02087 0.02231 -0.11554 -0.55201 0.27368 -0.16544 0.21218 -0.36992 -0.19617 -0.10291 0.24702 0.04835 -0.03125 0.13425 -0.21747 -0.08877 0.08563 -0.30506 0.27105 -0.06148 -0.15062 -0.06114 -0.08090 0.08461 0.54349 -0.26100 0.91547 1.31006 -0.03737 0.55708 -0.71855 -0.29487 0.24437 0.18358 -0.29590 -0.03051 0.00403 0.03887 0.04585 0.26352 -0.79782 -0.53681 -0.28860 -0.06984 -0.04410 0.03539 0.60282 -0.20387 -0.07538 0.10817 -0.02457 0.05363 0.39285 -0.13614 -0.02923 -0.01217 0.01450 0.02936 0.00557 0.04059 0.01105 0.02413 0.01931 0.16498 0.07835 0.03356 -0.06941 -0.28963 0.14481 -0.13148 -0.30937 0.01143 -0.21518 0.06163 0.15823 0.23792 0.19957 -0.11373 0.32630 0.17276 0.04421 0.44506 0.31672 -0.36288 0.04497 -0.68204 -0.12722 0.17208 0.28725 -0.28375 -0.06116 -0.32146 -0.45056 -0.12378 -0.25339 0.01053 -0.01557 0.10058 -0.03332 -0.17962 -0.31727 0.03050 -0.03330 -0.11116 0.21257 -0.23570 -0.66788 0.34550 0.31525 -0.30890 0.91044 -0.47199 0.50479 -0.21043 -0.13571 0.26308 -0.00635 0.44650 0.28659 -0.54658 -0.44974 -0.01038 0.16756 -0.24858 -0.42961 -0.18755 -1.31871 -0.06444 -1.33203 -0.07450 -0.60468 0.20450 0.24550 -0.28297 0.00235 0.70271 0.24409 0.07242 0.07797 -0.03046 -0.04855 -0.25009 -0.02101 0.02660 0.26476 0.37640 -0.16969 -0.06858 0.10177 0.13183 0.12868 0.12740 0.08855 -0.02413 -0.05215 -0.01444 -0.03733 0.00666 0.05090 0.00073 0.05921 -0.01293 -0.08577 -0.03118 0.03313 -0.09083 -0.00238 0.03899 -0.00177 -0.00716 -0.00132 -0.01487 0.00025 0.00017 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 51 H 1S 2S 52 H 1S 2S 1 0.2312 1.1144 -1.2891 1.7196 -113.4181 -121.4056 -114.4773 1.5668 1.9369 0.7298 3.0156 -4.9720 1.9564 1.5668 1.9369 0.7298 -55.3928 -41.4639 4.8467 0.2470 -38.3563 13.7549 -13.2596 -15.4407 1.8468 -3.7591 -22114.8580 -2445.3103 -326.5922 521.5997 23.6026 577.0582 -8.0832 -7.8143 -0.1065 -4031.0520 -3661.7557 -448.3716 -9.3672 1.2675 170.6726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:18,16,15,12,11,6,9,4,8,3,10,5,14,7,17,13,2,1/CRV:15.3,17.2/rA:52NN2CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s8;s8;s9;s6;s1s7;s10;s11;s12;s2s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6103229 0.0639154 0.0585861 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= 227 227 227 227 227 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 10616 LenP2D= 32192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.57D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 227 227 227 227 227 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -738.002607947243 -738.169726844462 -0.167118897219 -738.497709073295 -0.327982228833 -738.474536070720 0.023173002575 -738.517773043360 -0.043236972640 -738.518855293459 -0.001082250099 -738.518872941241 -0.000017647782 -738.518876831276 -0.000003890035 -738.518675362763 0.000201468514 -738.518676284347 -0.000000921585 -738.518676087170 0.000000197177 -738.518676322712 -0.000000235543 -738.518676335043 -0.000000012331 -738.518676335171 -0.000000000128 -738.518676335131 0.000000000040 -738.518676335 15 7.349083289034e+02 -4.110108443090e+03 1.438357806407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206142 IEndB= 206142 NGot= 402653184 MDV= 402525435 LenX= 402525435 LenY= 402463490 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. 9.09772459e-02 4.38434028e-01 -5.07152237e-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 51 52 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017691944 0.017091121 0.015747933 -0.003136652 -0.008912910 -0.000395784 -0.000711662 0.001803754 0.005916882 0.000852666 -0.002239819 -0.005783506 0.000349243 -0.001239244 -0.005070858 0.000525079 0.002276980 0.005640069 -0.001951044 -0.001940826 0.006202283 -0.002638587 -0.002908157 -0.002632434 0.004936299 0.002301511 0.002879453 -0.002801017 -0.003290049 0.003639578 -0.005197265 -0.001522124 -0.002431542 0.001108492 0.000066579 -0.000417065 -0.000387415 -0.012460610 -0.008484068 -0.002323958 -0.007501649 0.003095437 -0.000063770 0.001085247 0.000229247 0.005451175 0.002170686 0.002206369 -0.010890359 -0.000402959 0.017161646 -0.004492981 0.004164926 -0.001130272 0.000275332 -0.001603682 0.000805524 -0.000489188 0.001946776 -0.000830659 -0.000457855 0.001922870 -0.000726447 0.000405722 -0.001774949 0.000701555 -0.000148804 0.001907717 -0.000598231 0.000201265 -0.001502932 0.000148561 -0.000480196 0.002029227 -0.000972834 0.000477020 -0.002004636 0.000740326 -0.001375053 0.000618379 0.002059983 -0.000479057 0.003075213 -0.001316072 -0.000828768 -0.000679019 0.001559283 0.000453103 0.000371758 -0.001493139 -0.000990831 -0.000403499 0.001747691 0.000658092 0.000303377 -0.002126467 -0.001128574 0.000902146 0.000727288 0.000384647 0.000488579 -0.002376272 -0.000802422 -0.000409474 0.001915107 0.001035483 0.000434256 -0.001981861 -0.000615549 -0.001291076 0.000380750 -0.001126656 0.000910587 -0.000489899 -0.002314770 0.001273887 -0.007367459 -0.001313630 0.001405854 -0.001427070 -0.001656648 -0.000972266 -0.001333217 0.002661736 0.001212361 -0.004654236 0.000899692 -0.000562905 -0.001151396 -0.000076301 -0.000955252 0.001119497 -0.001402456 0.003727162 -0.005663385 0.001134473 -0.006616874 -0.001429755 0.005799041 0.002726392 0.003123447 -0.000790133 -0.001830647 -0.007099487 0.004878869 0.000215551 -0.009863691 0.000866081 0.000207515 0.006757629 -0.005571320 0.004188563 -0.001797498 0.005597465 0.002196583 -0.003460937 0.017691944 0.004172026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.527177674528 -738.527182009708 -0.000004335180 -738.527181944291 0.000000065417 -738.527182053311 -0.000000109020 -738.527182064176 -0.000000010865 -738.527182067292 -0.000000003116 -738.527182067522 -0.000000000230 -738.527182067503 0.000000000019 -738.527182068 8 7.343970566351e+02 -4.086314830388e+03 1.426745669218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206142 IEndB= 206142 NGot= 402653184 MDV= 402525435 LenX= 402525435 LenY= 402463490 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.016917 -14.014780 -9.918847 -9.908089 -9.891775 -9.889656 -9.886691 -9.886670 -9.886068 -9.884865 -9.884333 -9.883938 -9.883186 -9.879925 -9.879828 -9.877676 -9.877651 -9.875370 -0.903184 -0.758830 -0.726905 -0.720117 -0.704156 -0.693177 -0.667041 -0.651833 -0.620099 -0.600098 -0.570019 -0.550508 -0.535466 -0.521337 -0.512025 -0.508236 -0.505121 -0.497147 -0.456026 -0.428868 -0.421822 -0.415372 -0.408718 -0.389078 -0.383538 -0.378687 -0.374002 -0.371697 -0.367864 -0.354717 -0.351459 -0.345322 -0.338981 -0.329595 -0.325173 -0.317292 -0.315225 -0.309191 -0.305601 -0.296243 -0.290620 -0.289006 -0.284123 -0.283371 -0.277032 -0.275503 -0.271921 -0.271305 -0.270766 -0.265694 -0.260973 -0.255854 -0.207866 -0.162556 -0.017596 0.065813 0.084824 0.087960 0.092812 0.093734 0.093887 0.104525 0.107638 0.112777 0.114948 0.121985 0.125663 0.132786 0.138953 0.145434 0.145914 0.150435 0.152268 0.154673 0.157342 0.159810 0.161200 0.164114 0.169237 0.174094 0.177616 0.180282 0.181930 0.184056 0.187009 0.190034 0.191797 0.195757 0.197096 0.199079 0.204300 0.207046 0.210385 0.217243 0.222127 0.224097 0.231893 0.235781 0.240715 0.242989 0.247938 0.249101 0.257242 0.260538 0.263361 0.268379 0.274723 0.280464 0.282768 0.299474 0.300730 0.305382 0.307666 0.310693 0.312743 0.316141 0.318773 0.322885 0.328003 0.330348 0.340065 0.349757 0.364161 0.366405 0.369262 0.372495 0.372698 0.376091 0.384251 0.399117 0.403450 0.416278 0.422435 0.434169 0.439758 0.450331 0.454764 0.462405 0.469902 0.476131 0.489112 0.496326 0.498654 0.502501 0.515200 0.516648 0.528329 0.535953 0.536302 0.555474 0.561963 0.578172 0.614485 0.645977 0.680356 0.689777 0.726205 0.736085 0.779442 0.796674 0.834254 0.841225 0.861985 0.880228 0.906684 0.920577 0.922669 0.936514 0.958802 0.966540 0.970138 0.975725 0.980391 0.988090 1.001139 1.009326 1.012419 1.013164 1.014977 1.022549 1.048542 1.054981 1.084522 1.085627 1.087835 1.094618 1.105669 1.117777 1.118950 1.125964 1.137173 1.153759 1.163267 1.164763 1.169232 1.172850 1.177308 1.178367 1.187438 1.198133 1.208600 1.216650 1.252964 1.260339 1.277302 1.329945 1.363883 1.384073 1.430143 1.495849 1.512086 1.565144 22.470686 22.486770 22.532386 22.550516 22.583085 22.587640 22.618195 22.619994 22.646938 22.652236 22.668298 22.673476 22.682401 22.684685 22.690976 22.695942 31.438086 31.531156 22.047865 22.047803 15.958654 15.955884 15.957699 15.958236 15.958167 15.957530 15.958948 15.958195 15.958444 15.958260 15.958965 15.958914 15.957669 15.957733 15.958046 15.957758 2.009355 1.725579 1.340328 1.343418 1.370060 1.403202 1.422481 1.443231 1.481219 1.481453 1.508144 1.496903 1.363547 1.475616 1.209329 1.255973 1.171195 1.353981 1.229371 0.906694 1.179603 0.868382 0.926669 0.947503 0.989628 1.011064 1.060369 1.058936 1.128361 1.083433 1.079130 1.105083 1.118301 1.247076 1.243304 1.191884 1.219422 1.146607 1.196788 1.242710 1.169658 1.186854 1.178563 1.213535 1.171452 1.049421 1.152453 1.103170 1.012098 1.013669 1.517620 1.488088 1.815378 1.666464 1.766438 1.305815 0.978942 1.043776 0.941990 0.973013 0.980173 1.037173 0.959370 1.241542 1.147323 1.069070 1.278387 1.214217 1.174749 0.963028 1.191445 1.124676 1.213135 1.067488 1.250835 1.008857 1.172309 1.077370 1.300797 0.909880 1.351913 0.844215 1.017746 1.146030 1.249165 1.260316 1.074931 1.251637 1.076332 1.171723 1.188367 1.256800 1.246336 1.457418 1.088737 1.511395 1.457147 1.513115 1.361116 1.618573 1.642839 1.548460 1.338745 1.390847 1.535796 1.511908 1.510347 1.254405 1.279915 1.141825 1.273780 1.427230 1.056051 1.158609 1.225276 1.229909 1.516796 1.703589 1.308140 1.626222 1.447377 1.383870 1.498627 1.511842 1.833261 1.699923 1.589569 1.613634 1.965260 1.642153 1.607877 2.292879 1.877147 2.246204 2.305108 2.258264 2.257956 1.456782 1.615087 2.169508 1.973383 2.728365 2.693356 2.501794 2.319939 2.358568 2.053334 1.556427 2.060486 2.688564 2.171131 2.069178 1.839633 2.065097 1.985486 1.745446 2.098018 2.215643 2.060232 2.579070 2.841679 3.071379 2.994842 3.030895 2.733125 2.882356 2.992104 2.748538 2.967859 3.069603 3.072496 3.102976 2.469531 2.988261 2.962212 2.672284 2.993744 3.079898 3.041322 2.977100 2.483372 2.729550 2.517513 2.569528 2.572733 2.613043 2.650172 2.659568 2.643438 2.625049 2.696243 2.566796 2.577917 2.560583 2.562585 2.568127 2.565189 2.679808 2.594959 2.564708 2.730347 2.723752 2.612175 2.810330 2.816251 2.709233 2.832867 2.853360 3.413758 3.136478 2.847647 3.135795 57.415637 57.416548 57.412909 57.415037 57.412548 57.411088 57.406107 57.404557 57.393145 57.393524 57.380460 57.379836 57.376332 57.375828 57.371426 57.374019 80.095475 80.045615 7.343970566351D+02 PT2933.700S 2018-01-11T10:56:13.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S 1.15941 0.83089 0.84663 0.77233 0.92483 1.16568 0.93282 0.14122 0.39845 0.13564 1.15990 0.83017 0.90478 0.73576 0.88646 0.85934 1.13332 -0.05857 0.25932 0.25962 1.17429 0.81421 0.72412 0.61171 0.86860 0.90880 0.88385 0.05630 0.19391 0.14834 1.17429 0.81421 0.72432 0.61083 0.86999 0.90740 0.88433 0.05525 0.19000 0.14997 1.17428 0.81422 0.72366 0.61300 0.86837 0.90921 0.88536 0.05893 0.18596 0.14718 1.17430 0.81422 0.72541 0.60479 0.86877 0.90737 0.88358 0.05132 0.18466 0.14533 1.17427 0.81421 0.72326 0.61459 0.86540 0.91818 0.88311 0.07823 0.18631 0.14318 1.17429 0.81422 0.72488 0.60751 0.88572 0.86828 0.90881 0.12769 0.06033 0.19874 1.17429 0.81421 0.72452 0.61043 0.88342 0.87182 0.90706 0.13008 0.06499 0.18655 1.17429 0.81423 0.72402 0.62021 0.88223 0.87020 0.90747 0.13671 0.08686 0.18986 1.17430 0.81423 0.72552 0.60415 0.88119 0.87057 0.90791 0.12256 0.06835 0.19110 1.17429 0.81427 0.72492 0.59905 0.86405 0.90910 0.88701 0.05155 0.18674 0.14859 1.17437 0.81420 0.73460 0.61766 0.82375 0.91259 0.87772 0.08026 0.20252 0.13341 1.17427 0.81418 0.72630 0.63193 0.86586 0.90350 0.90539 0.06951 0.16910 0.16633 1.17429 0.81427 0.72513 0.59796 0.88423 0.86632 0.90955 0.14444 0.05390 0.18843 1.17423 0.81433 0.72648 0.67266 0.88889 0.92164 0.90824 0.16386 0.23435 0.20500 1.17436 0.81426 0.76427 0.45882 0.87915 0.80401 0.91576 0.01518 0.24714 0.22302 1.17423 0.81433 0.72650 0.67246 0.92124 0.87805 0.91935 0.23066 0.14206 0.23049 0.51491 0.28633 0.51527 0.28977 0.51515 0.29057 0.51496 0.28950 0.51502 0.28939 0.51435 0.28668 0.51507 0.29355 0.51497 0.29245 0.51127 0.26848 0.51560 0.29698 0.51439 0.28913 0.51487 0.27669 0.51493 0.29425 0.51518 0.29522 0.51526 0.27974 0.51553 0.29468 0.51482 0.29266 0.51501 0.29467 0.51500 0.28787 0.51508 0.28837 0.50958 0.26275 0.51513 0.28095 0.51089 0.28272 0.50822 0.27069 0.51514 0.28916 0.51502 0.28830 0.51519 0.27192 0.51514 0.27151 0.51573 0.26604 0.50454 0.25652 0.51769 0.26957 0.51512 0.27132 0.51580 0.26660 0.51522 0.27221 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.307915 0.029922 -0.384129 -0.380594 -0.380170 -0.359764 -0.400733 -0.370466 -0.367370 -0.406077 -0.359888 -0.359557 -0.371078 -0.426380 -0.358518 -0.709683 -0.295958 -0.709371 0.198760 0.194961 0.194277 0.195538 0.195596 0.198970 0.191386 0.192584 0.220252 0.187414 0.196484 0.208441 0.190815 0.189600 0.204995 0.189790 0.192515 0.190325 0.197132 0.196546 0.227672 0.203923 0.206393 0.221090 0.195702 0.196678 0.212887 0.213358 0.218233 0.238943 0.212737 0.213566 0.217601 0.212563 0.00000 -9.88966 -9.88669 -9.88667 -9.88607 -9.88487 -9.88433 -9.88394 -9.88319 -9.87992 -9.87983 -9.87768 -9.87765 -9.87537 -0.90318 -0.75883 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0.34007 0.34976 0.36416 0.36640 0.36926 0.37249 0.37270 0.37609 0.38425 0.39912 0.40345 0.41628 0.42243 0.43417 0.43976 0.45033 0.45476 0.46241 0.46990 0.47613 0.48911 0.49633 0.49865 0.50250 0.51520 0.51665 0.52833 0.53595 0.53630 0.55547 0.56196 0.57817 0.61448 0.64598 0.68036 0.68978 0.72620 0.73609 0.77944 0.79667 0.83425 0.84122 0.86198 0.88023 0.90668 0.92058 0.92267 0.93651 0.95880 0.96654 0.97014 0.97572 0.98039 0.98809 1.00114 1.00933 1.01242 1.01316 1.01498 1.02255 1.04854 1.05498 1.08452 1.08563 1.08783 1.09462 1.10567 1.11778 1.11895 1.12596 1.13717 1.15376 1.16327 1.16476 1.16923 1.17285 1.17731 1.17837 1.18744 1.19813 1.20860 1.21665 1.25296 1.26034 1.27730 1.32995 1.36388 1.38407 1.43014 1.49585 1.51209 1.56514 22.47069 22.48677 22.53239 22.55052 22.58309 22.58764 22.61820 22.61999 22.64694 22.65224 22.66830 22.67348 22.68240 22.68469 22.69098 22.69594 31.43809 31.53116 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 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6PY 6PZ 19 H 1S 2S 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 51 H 1S 2S 52 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 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H 1S|2S|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|51 H 1S|2S|52 H 1S|2S 1.15923 0.83116 0.83087 0.72509 0.95025 1.18157 0.93500 0.16318 0.41299 0.14467 1.15991 0.83021 0.90313 0.73629 0.87102 0.85762 1.13944 -0.03521 0.24083 0.27007 1.17431 0.81422 0.72376 0.61848 0.85984 0.90204 0.88935 0.05205 0.18089 0.15950 1.17431 0.81422 0.72386 0.61818 0.86160 0.89986 0.88996 0.05216 0.17564 0.16258 1.17430 0.81424 0.72333 0.61954 0.86030 0.90119 0.89186 0.05609 0.17043 0.16056 1.17432 0.81424 0.72498 0.61142 0.86032 0.90006 0.88880 0.04802 0.17212 0.15801 1.17430 0.81422 0.72350 0.61876 0.85754 0.91261 0.88793 0.06509 0.18392 0.15376 1.17430 0.81423 0.72435 0.61435 0.88478 0.86321 0.90613 0.13168 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0.197819 0.201300 0.217887 0.193472 0.194294 0.209422 0.209940 0.215394 0.244330 0.192992 0.210048 0.214235 0.209169 0.00000 2.60144032e-01 2.78623154e-01 -5.94006877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6612 0.7082 -1.5098 1.7940 -113.9181 -120.1745 -114.3409 1.7417 1.7446 1.2513 2.2264 -4.0300 1.8036 1.7417 1.7446 1.2513 -42.6958 -47.0432 3.3203 -1.2168 -33.5855 15.1427 -10.9482 -17.7401 -1.6263 -4.4155 -22729.1358 -2457.0732 -302.0041 566.8535 41.1364 575.2884 -42.9159 9.6463 -33.6075 -4137.1004 -3774.8378 -452.5747 -39.7277 13.7512 173.2481 0 -738.5271821 2.899E-9 6.606E-6 1.6552818,-2.9962166,1.3409347,1.2948934,1.297092,0.9303318 C01 [X(C16H34N2)] 0.260144 0.2786232 -0.5940069 @ 0.000033473 -0.000014343 -0.000008797 -0.000007850 0.000021254 -0.000001497 -0.000001313 -0.000001996 -0.000006804 0.000000225 0.000003827 0.000004484 0.000005845 0.000005456 0.000004811 -0.000000822 -0.000003330 -0.000008336 -0.000000493 0.000000920 -0.000011552 0.000003438 0.000008450 0.000005019 -0.000004696 -0.000006519 -0.000001937 -0.000006146 0.000006415 -0.000003084 0.000007024 0.000002556 0.000005804 -0.000003784 0.000003456 0.000006428 -0.000017063 0.000000955 -0.000002502 0.000019618 -0.000006054 -0.000000730 -0.000004996 -0.000007960 -0.000002703 0.000007500 -0.000000614 -0.000005873 -0.000039789 -0.000015213 0.000018087 0.000000984 0.000007239 0.000004135 -0.000000457 0.000000987 -0.000001736 0.000000668 -0.000000913 0.000001742 0.000001088 -0.000001850 -0.000000286 -0.000000612 0.000000851 -0.000002089 0.000000683 -0.000003310 -0.000000723 -0.000000455 0.000000882 -0.000001341 -0.000000030 -0.000000646 0.000000956 -0.000000095 0.000002247 -0.000001063 0.000001726 -0.000000208 -0.000000578 0.000003204 -0.000000168 0.000003876 -0.000000428 -0.000000835 -0.000001210 -0.000001218 -0.000001743 0.000000987 0.000000325 0.000001448 -0.000000959 -0.000001007 -0.000000380 0.000002457 0.000002801 -0.000000225 0.000000880 0.000002404 -0.000001036 0.000002164 -0.000000273 -0.000000051 -0.000000453 -0.000000475 -0.000001748 0.000001947 0.000000876 0.000000130 -0.000002998 0.000001410 -0.000001383 -0.000002242 0.000005169 0.000001356 0.000006392 -0.000001657 0.000000037 0.000006221 -0.000004624 0.000007620 -0.000007761 0.000003453 -0.000000393 -0.000000739 0.000000141 0.000001707 0.000003765 0.000000939 0.000001266 0.000001783 -0.000001880 -0.000001546 0.000004239 -0.000002799 0.000006010 -0.000001760 -0.000006721 -0.000002461 -0.000003019 -0.000007151 0.000003440 -0.000002170 0.000011995 -0.000000850 -0.000006782 0.000000408 -0.000001866 -0.000002967 0.000005102 -0.000006109 0.000003977 -0.000003665 -0.000004755 0.000004542 220.18459999999993 AuxInfo=1/0/N:18,16,15,12,11,6,9,4,8,3,10,5,14,7,17,13,2,1/CRV:15.3,17.2/rA:52NN2CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s8;s8;s9;s6;s1s7;s10;s11;s12;s2s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000238534 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:18,16,15,12,11,6,9,4,8,3,10,5,14,7,17,13,2,1/CRV:15.3,17.2/rA:52NN2CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s8;s8;s9;s6;s1s7;s10;s11;s12;s2s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18331.inp" -scrdir="/scratch/" chk=000238534-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 000238534 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000032 0.076278 0.024005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.688960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.6449244692 248 568 248 72 72 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 52 52 52 1.00e+00 60 F C16H34N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:18,16,15,12,11,6,9,4,8,3,10,5,14,7,17,13,2,1/CRV:15.3,17.2/rA:52NN2CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;;s8;s8;s9;s6;s1s7;s10;s11;s12;s2s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6103229 0.0639154 0.0585861 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= 15576 NPrTT= 75946 LenC2= 10616 LenP2D= 32192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.57D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 227 227 227 227 227 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -738.033085568242 -738.190069060758 -0.156983492516 -738.495288214794 -0.305219154036 -738.462425774938 0.032862439856 -738.525247673643 -0.062821898705 -738.526708566520 -0.001460892877 -738.526744958486 -0.000036391966 -738.526750623512 -0.000005665026 -738.527127610987 -0.000376987475 -738.527127748492 -0.000000137504 -738.527127769299 -0.000000020808 -738.527127780944 -0.000000011645 -738.527127787959 -0.000000007014 -738.527127788089 -0.000000000130 -738.527127788089 -0.000000000001 -738.527127788 15 7.343973063447e+02 -4.086315213976e+03 1.426745855374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604692. IVT= 206566 IEndB= 206566 NGot= 939524096 MDV= 462638405 LenX= 462638405 LenY= 462576460 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= 30876 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484413280. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.71D+02 1.10D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 9.64D+01 3.27D+00. 156 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.04D-01 3.57D-02. 152 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.92D-05 4.39D-04. 55 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 8.40D-10 1.98D-06. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.50D-14 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 678 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.167 -14.584 177.196 0.192 -2.140 157.766 345.431 -32.245 269.556 6.211 -2.895 277.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2900.500S 2018-01-11T11:08:31.000+01:00 -14.01691 -14.01478 -9.91885 -9.90809 -9.89177 -9.88965 -9.88669 -9.88667 -9.88607 -9.88486 -9.88433 -9.88393 -9.88318 -9.87992 -9.87983 -9.87768 -9.87764 -9.87537 -0.90318 -0.75883 -0.72690 -0.72011 -0.70415 -0.69318 -0.66704 -0.65183 -0.62010 -0.60010 -0.57002 -0.55051 -0.53547 -0.52134 -0.51202 -0.50824 -0.50512 -0.49714 -0.45602 -0.42887 -0.42182 -0.41537 -0.40872 -0.38908 -0.38354 -0.37869 -0.37400 -0.37170 -0.36786 -0.35471 -0.35146 -0.34532 -0.33898 -0.32959 -0.32517 -0.31729 -0.31522 -0.30919 -0.30560 -0.29624 -0.29062 -0.28901 -0.28412 -0.28337 -0.27703 -0.27550 -0.27192 -0.27130 -0.27077 -0.26569 -0.26097 -0.25585 -0.20787 -0.16255 -0.01760 0.06581 0.08482 0.08796 0.09281 0.09374 0.09389 0.10453 0.10764 0.11278 0.11495 0.12198 0.12567 0.13279 0.13895 0.14543 0.14592 0.15044 0.15227 0.15467 0.15734 0.15981 0.16120 0.16412 0.16924 0.17409 0.17762 0.18028 0.18193 0.18406 0.18701 0.19004 0.19180 0.19576 0.19710 0.19908 0.20430 0.20705 0.21039 0.21724 0.22213 0.22409 0.23190 0.23578 0.24072 0.24299 0.24794 0.24910 0.25724 0.26054 0.26336 0.26838 0.27472 0.28047 0.28277 0.29948 0.30073 0.30538 0.30767 0.31070 0.31275 0.31616 0.31878 0.32289 0.32800 0.33035 0.34007 0.34976 0.36416 0.36641 0.36927 0.37250 0.37270 0.37610 0.38425 0.39913 0.40345 0.41628 0.42244 0.43417 0.43976 0.45033 0.45477 0.46241 0.46990 0.47614 0.48912 0.49633 0.49866 0.50250 0.51521 0.51665 0.52833 0.53596 0.53630 0.55547 0.56197 0.57818 0.61448 0.64598 0.68035 0.68978 0.72622 0.73610 0.77945 0.79668 0.83426 0.84123 0.86199 0.88023 0.90670 0.92058 0.92268 0.93652 0.95881 0.96654 0.97015 0.97573 0.98039 0.98809 1.00114 1.00933 1.01242 1.01317 1.01498 1.02255 1.04854 1.05498 1.08452 1.08563 1.08784 1.09462 1.10567 1.11778 1.11895 1.12597 1.13717 1.15376 1.16327 1.16477 1.16923 1.17285 1.17731 1.17837 1.18744 1.19814 1.20860 1.21665 1.25297 1.26034 1.27730 1.32995 1.36389 1.38407 1.43015 1.49585 1.51209 1.56515 22.47069 22.48677 22.53239 22.55052 22.58309 22.58764 22.61820 22.62000 22.64694 22.65224 22.66830 22.67348 22.68240 22.68469 22.69098 22.69595 31.43809 31.53115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.334010 0.026701 -0.374426 -0.372337 -0.371824 -0.352252 -0.391577 -0.367386 -0.357930 -0.388305 -0.353396 -0.356626 -0.342976 -0.425071 -0.354806 -0.695959 -0.274602 -0.696060 0.193996 0.189688 0.189275 0.190595 0.192709 0.194288 0.187220 0.188336 0.218254 0.182503 0.190793 0.207318 0.184054 0.183719 0.200289 0.186811 0.187944 0.186472 0.195445 0.194772 0.228028 0.197826 0.201302 0.217897 0.193479 0.194309 0.209423 0.209944 0.215395 0.244325 0.193001 0.210035 0.214234 0.209164 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 N N C C C C C C C C C C C C C C C C -0.089685 0.026701 0.009258 0.007533 0.015173 0.023304 0.009180 0.030725 0.009843 -0.001205 0.021019 0.033591 0.082878 -0.005872 0.032982 -0.061197 -0.081601 -0.062627 0.00000 -2.46239198e-01 2.69153921e-01 6.04200672e-01 2.63166976e+02 -1.45837327e+01 1.77196379e+02 1.92343049e-01 -2.14007181e+00 1.57765810e+02 -5.1182 -3.5561 -0.0010 -0.0007 0.0008 4.3947 11.0434 23.1143 31.8714 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2278 23.0392 31.7166 32.1956 45.6412 48.9061 55.7056 76.2471 80.7351 98.0389 98.9268 106.2557 114.2124 132.6343 144.0237 146.9962 167.8343 183.5898 186.0011 222.0358 228.9697 232.8051 234.6392 258.1530 289.8583 353.7782 375.5141 404.5598 427.1508 456.8909 489.5883 509.2729 547.6171 584.6398 720.6986 721.3326 728.2461 732.6968 748.9905 775.8343 791.9776 823.8723 858.3294 861.7974 880.7060 888.0042 896.3013 935.0580 946.4239 979.9281 992.1370 999.4150 1008.5028 1013.2940 1021.4618 1037.1255 1056.2849 1060.1899 1070.5120 1077.7644 1079.3687 1081.9530 1086.8180 1113.3696 1123.2372 1139.4055 1169.9661 1172.4762 1187.9971 1195.1481 1197.0670 1218.7095 1227.1980 1236.5922 1247.0965 1257.0919 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