Gaussian 09 GINC-KIMIK2068 CBGUSER 000156185 EM64L-G09RevD.01 30-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 334.21769999999975 0 1 AuxInfo=1/0/N:18,26,24,25,21,23,9,16,11,14,10,7,12,22,19,15,8,13,17,20,6,1,2,5,3,4/CRV:5.3,6.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s1s10s11;s8;s9;s13s14;s10;s2s13;s6;s3s16s17;s4s15;s14;s5s20;s21s22;s3;s4;s5;s7;s9;s9;s11;s11;s12;s16;s18;s18;s18;s21;s1;s23;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16702.inp" -scrdir="/scratch/" chk=000156185.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156185 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 16 17 18 18 18 20 21 21 22 23 24 24 24 25 25 25 26 26 26 12 38 17 40 19 24 20 25 22 26 7 11 18 8 9 27 10 13 14 28 29 12 16 12 30 31 32 15 17 15 21 20 19 33 19 34 35 36 22 23 37 23 39 41 42 43 44 45 46 47 48 49 1.4268 0.9729 1.3688 0.9722 1.3638 1.4256 1.3689 1.4232 1.3639 1.4255 1.4856 1.4741 1.4671 1.5322 1.5459 1.1012 1.409 1.4191 1.5121 1.0982 1.0954 1.5039 1.3995 1.5293 1.0984 1.0975 1.0963 1.4811 1.4067 1.4113 1.4034 1.4066 1.3891 1.0877 1.3948 1.0964 1.0958 1.0937 1.3979 1.3912 1.0871 1.39 1.0864 1.0934 1.0946 1.0946 1.0937 1.0939 1.0952 1.0946 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 19 20 22 7 7 11 6 6 6 8 8 9 7 7 10 7 7 7 14 14 28 8 8 12 6 6 6 12 12 30 1 1 1 10 10 11 8 8 15 9 9 15 13 13 14 10 10 19 2 2 13 6 6 6 34 34 35 3 3 16 4 4 15 14 14 23 5 5 20 21 21 22 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 38 40 24 25 26 11 18 18 8 9 27 9 27 27 10 13 13 14 28 29 28 29 29 12 16 16 12 30 31 30 31 31 10 11 32 11 32 32 15 17 17 15 21 21 14 20 20 19 33 33 13 19 19 34 35 36 35 36 36 16 17 17 15 22 22 23 37 37 20 23 23 22 39 39 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 107.8992 109.944 116.9679 116.7917 116.9665 110.0144 112.3124 108.9988 112.9478 111.3838 108.8543 108.8005 105.8951 108.7428 120.1273 119.3696 120.4326 111.4775 110.8729 110.1837 108.2759 108.2388 107.667 120.7832 119.7864 119.4005 110.4449 110.3897 109.7941 110.3019 108.0958 107.7441 108.1344 109.6717 107.5151 112.9504 109.8049 108.6242 119.5156 118.0414 122.4257 119.4944 119.7522 120.7228 119.0101 123.3075 117.6823 120.2841 119.9618 119.7502 123.6749 113.8096 121.3408 110.6078 112.1622 111.4865 108.1063 105.3425 108.8524 118.8604 121.0007 120.103 123.4938 114.0116 121.3034 120.363 120.4258 119.2096 120.9193 118.8537 120.2013 119.6963 119.7106 120.5897 108.2776 110.7448 110.4099 108.6535 108.6589 110.0335 108.0748 111.0977 111.0355 108.2654 108.2832 109.98 110.5126 108.2812 110.591 108.6663 110.0834 108.6437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 40 40 24 24 19 19 19 25 25 20 20 20 26 26 22 22 22 11 11 11 18 18 18 7 7 7 18 18 18 7 7 7 11 11 11 6 6 9 9 27 27 6 6 6 8 8 8 27 27 27 7 7 13 13 7 7 10 10 7 7 28 28 29 29 8 8 8 16 16 16 8 8 12 12 6 6 6 30 30 30 31 31 31 8 8 17 17 8 8 15 15 9 9 21 21 9 9 15 15 13 13 14 14 10 10 33 33 2 2 13 13 4 4 15 15 14 14 37 37 5 5 20 20 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 17 17 19 19 24 24 24 20 20 25 25 25 22 22 26 26 26 7 7 7 7 7 7 11 11 11 11 11 11 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 21 21 21 21 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 10 11 32 13 19 16 17 41 42 43 15 22 44 45 46 20 23 47 48 49 8 9 27 8 9 27 12 30 31 12 30 31 34 35 36 34 35 36 10 13 10 13 10 13 14 28 29 14 28 29 14 28 29 12 16 12 16 15 17 15 17 15 21 15 21 15 21 1 11 32 1 11 32 19 33 19 33 1 10 32 1 10 32 1 10 32 14 20 14 20 2 19 2 19 13 20 13 20 23 37 23 37 4 22 4 22 3 17 3 17 3 16 3 16 5 23 5 23 22 39 22 39 21 39 21 39 64.7736 -58.788 -176.7225 174.0535 6.3261 92.1741 -90.0022 178.2534 59.222 -62.9046 89.9996 -77.6427 -169.6216 71.7392 -50.9968 -89.9951 91.8467 -61.4646 179.6221 60.6906 -51.1809 -173.9758 66.1329 -172.7816 64.4234 -55.4679 65.8395 -56.4099 -175.0515 -170.6045 67.1461 -51.4955 176.0745 55.2988 -67.0658 53.8955 -66.8802 170.7552 20.5972 -162.4422 144.8195 -38.22 -98.4453 78.5153 178.1401 57.4299 -61.6629 52.9969 -67.7133 173.1939 -61.9027 177.3871 58.2943 -3.9582 178.0432 179.1138 1.1153 3.2284 -178.2491 -179.8205 -1.298 -36.2911 145.7072 85.9282 -92.0734 -157.6266 24.3717 -104.2304 17.3277 138.7343 73.7758 -164.6661 -43.2595 -0.4663 178.8094 -178.4926 0.7831 72.8126 -47.8735 -169.9454 -164.8864 74.4275 -47.6444 -47.3217 -168.0078 69.9203 17.8119 -162.0344 -160.6431 19.5105 -165.9724 0.8661 12.5043 179.3428 0.0285 179.8835 178.0103 -2.1347 179.631 -0.8198 1.6543 -178.7964 14.3825 -178.8441 -165.4658 1.3077 177.8721 0.0284 -1.4051 -179.2489 -9.9911 167.8058 -178.0377 -0.2408 -10.1655 167.968 -178.1085 0.025 -0.2682 179.06 -179.8228 -0.4947 177.6069 -1.7153 -0.5649 -179.8871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 17778 LenP2D= 55307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.74D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00580 0.00743 0.00806 0.01012 0.01029 0.01118 0.01251 0.01359 0.01402 0.01447 0.01474 0.01543 0.01661 0.01825 0.01906 0.02040 0.02063 0.02117 0.02131 0.02173 0.02186 0.02198 0.02209 0.02244 0.02317 0.02480 0.02763 0.03532 0.03631 0.04080 0.04393 0.04811 0.05086 0.05294 0.05671 0.05873 0.06558 0.06868 0.07061 0.07480 0.07655 0.08497 0.08716 0.09118 0.09488 0.10192 0.10207 0.10265 0.10730 0.10806 0.10830 0.13622 0.14500 0.15112 0.15594 0.15871 0.15943 0.15994 0.15999 0.16000 0.16002 0.16004 0.16012 0.16059 0.16083 0.16138 0.16213 0.16276 0.16429 0.16572 0.16719 0.18014 0.19873 0.20930 0.22045 0.22715 0.23053 0.23795 0.23889 0.24486 0.24781 0.24990 0.25114 0.25230 0.26484 0.26619 0.27044 0.28586 0.29182 0.29925 0.30817 0.31327 0.32132 0.33259 0.33292 0.33804 0.33880 0.33911 0.33952 0.34092 0.34110 0.34120 0.34231 0.34270 0.34290 0.34298 0.34324 0.34382 0.34402 0.34432 0.34494 0.34541 0.35084 0.35115 0.35201 0.35311 0.36016 0.36289 0.37212 0.38164 0.40278 0.40857 0.41426 0.41893 0.42340 0.42998 0.44010 0.44975 0.45736 0.46134 0.46883 0.47277 0.48470 0.49784 0.49911 0.51177 0.52052 0.52857 0.53052 0.54064 RFO step: Lambda=-4.38366563D-07. 1 2 3 0.00160471 0.00000227 0.00000000 0.00000188 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 2.80186 1.88618 2.63091 1.88078 2.67232 2.76443 2.67155 2.80264 2.67573 2.80258 2.81506 2.81307 2.79524 2.89683 2.93507 2.12517 2.66526 2.71044 2.87346 2.09500 2.08501 2.87271 2.68227 2.90098 2.11273 2.08555 2.08621 2.80567 2.67458 2.70297 2.66523 2.69025 2.64375 2.06839 2.69862 2.08551 2.11265 2.08350 2.69610 2.66896 2.07097 2.66159 2.06812 2.07852 2.09168 2.09129 2.08049 2.08841 2.09124 2.09084 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2.12751 2.06687 1.84254 1.93526 1.93523 1.91631 1.91915 1.91429 1.83430 1.93993 1.92243 1.92920 1.91764 1.91887 1.91759 1.83848 1.93536 1.91987 1.91709 1.93419 1.25927 -0.86758 -2.93512 -3.12785 0.09448 -0.02575 3.08573 -3.11509 1.09367 -1.03730 2.00986 -1.10164 3.13642 1.04902 -1.08213 -1.04632 2.16531 -1.12708 3.08894 0.99550 -0.83835 -2.93877 1.26078 -3.04984 1.13293 -0.95070 1.26520 -0.86896 -2.96515 -2.79712 1.35191 -0.74428 3.09016 0.99001 -1.13017 0.89722 -1.20293 2.96007 0.17878 -2.89022 2.33795 -0.73105 -1.92653 1.28765 -3.05438 1.10323 -0.95536 1.08644 -1.03913 -3.09772 -0.94965 -3.07522 1.14937 0.06248 -3.04620 3.12868 0.02000 -0.07033 2.96790 -3.13993 -0.10169 -0.68574 2.38076 1.39516 -1.82153 -2.80629 0.26020 -1.77432 0.33745 2.49474 1.33453 -2.83689 -0.67960 0.04876 3.13274 -3.06015 0.02383 1.17020 -0.96960 -3.12597 -2.96436 1.17903 -0.97734 -0.87812 -3.01792 1.10890 0.54159 -2.54203 -2.49125 0.70831 -2.94414 0.11531 0.08915 -3.13459 -0.12766 2.95919 3.08780 -0.10854 -3.08031 0.07033 -0.01564 3.13500 0.14858 -3.02300 -2.93438 0.17722 3.07462 -0.03446 -0.00790 -3.11698 -0.10066 3.01266 3.12051 -0.04935 -0.08244 2.98755 3.08930 -0.12390 0.07168 -3.09929 -3.07898 0.03323 3.07073 -0.04250 -0.00191 -3.11513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000028 0.009987 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.744447e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 16 17 18 18 18 20 21 21 22 23 24 24 24 25 25 25 26 26 26 12 38 17 40 19 24 20 25 22 26 7 11 18 8 9 27 10 13 14 28 29 12 16 12 30 31 32 15 17 15 21 20 19 33 19 34 35 36 22 23 37 23 39 41 42 43 44 45 46 47 48 49 1.4827 0.9981 1.3922 0.9953 1.4141 1.4629 1.4137 1.4831 1.4159 1.4831 1.4897 1.4886 1.4792 1.5329 1.5532 1.1246 1.4104 1.4343 1.5206 1.1086 1.1033 1.5202 1.4194 1.5351 1.118 1.1036 1.104 1.4847 1.4153 1.4304 1.4104 1.4236 1.399 1.0945 1.428 1.1036 1.118 1.1025 1.4267 1.4124 1.0959 1.4085 1.0944 1.0999 1.1069 1.1067 1.1009 1.1051 1.1066 1.1064 1.1009 1.1043 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 17 19 20 22 7 7 11 6 6 6 8 8 9 7 7 10 7 7 7 14 14 28 8 8 12 6 6 6 12 12 30 1 1 1 10 10 11 8 8 15 9 9 15 13 13 14 10 10 19 2 2 13 6 6 6 34 34 35 3 3 16 4 4 15 14 14 23 5 5 20 21 21 22 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 38 40 24 25 26 11 18 18 8 9 27 9 27 27 10 13 13 14 28 29 28 29 29 12 16 16 12 30 31 30 31 31 10 11 32 11 32 32 15 17 17 15 21 21 14 20 20 19 33 33 13 19 19 34 35 36 35 36 36 16 17 17 15 22 22 23 37 37 20 23 23 22 39 39 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 104.31 107.8213 117.4708 113.5626 114.6158 110.2512 113.2293 112.2539 111.2871 112.8511 109.4079 107.0087 108.8172 107.31 121.7549 117.1163 120.9932 108.6668 107.9366 111.2377 112.0722 109.2322 107.7121 120.2772 120.0887 119.6074 107.1468 112.4005 108.6103 111.0655 109.0097 108.5333 111.51 108.7964 103.9587 110.2865 111.0231 111.0999 118.5436 118.1344 123.0422 117.7706 121.83 120.2587 117.3503 123.9734 118.5954 119.2631 119.0906 121.5578 121.4668 118.301 120.069 109.0109 112.9002 110.7801 108.2498 107.5694 108.1633 126.478 112.3938 121.1056 119.774 120.2786 119.9253 120.601 119.5336 119.8634 121.7073 117.9346 120.2349 119.6578 121.8842 118.4366 105.557 110.8863 110.8667 109.7925 109.9717 109.6944 105.084 111.1463 110.1402 110.5436 109.8752 109.9547 109.8611 105.3359 110.8848 110.001 109.8551 110.8195 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 38 38 38 40 40 24 24 19 19 19 25 25 20 20 20 26 26 22 22 22 11 11 11 18 18 18 7 7 7 18 18 18 7 7 7 11 11 11 6 6 9 9 27 27 6 6 6 8 8 8 27 27 27 7 7 13 13 7 7 10 10 7 7 28 28 29 29 8 8 8 16 16 16 8 8 12 12 6 6 6 30 30 30 31 31 31 8 8 17 17 8 8 15 15 9 9 21 21 9 9 15 15 13 13 14 14 10 10 33 33 2 2 13 13 4 4 15 15 14 14 37 37 5 5 20 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 12 12 12 17 17 19 19 24 24 24 20 20 25 25 25 22 22 26 26 26 7 7 7 7 7 7 11 11 11 11 11 11 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 21 21 21 21 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 10 11 32 13 19 16 17 41 42 43 15 22 44 45 46 20 23 47 48 49 8 9 27 8 9 27 12 30 31 12 30 31 34 35 36 34 35 36 10 13 10 13 10 13 14 28 29 14 28 29 14 28 29 12 16 12 16 15 17 15 17 15 21 15 21 15 21 1 11 32 1 11 32 19 33 19 33 1 10 32 1 10 32 1 10 32 14 20 14 20 2 19 2 19 13 20 13 20 23 37 23 37 4 22 4 22 3 17 3 17 3 16 3 16 5 23 5 23 22 39 22 39 21 39 21 72.1619 -49.6953 -168.1489 -179.184 5.4585 -1.3938 176.881 -178.7085 62.4462 -59.6596 115.2247 -63.0665 179.664 60.0645 -62.0495 -60.0586 123.9682 -64.7085 176.8566 56.9158 -48.0358 -168.3581 72.2486 -174.7359 64.9417 -54.4516 72.5106 -49.7673 -169.8708 -160.246 77.476 -42.6275 177.0866 56.7482 -64.7342 51.452 -68.8864 169.6312 10.2183 -165.5878 133.9305 -41.8756 -110.4141 73.7798 -174.9607 63.2863 -54.6749 62.2951 -59.4579 -177.4191 -54.3613 -176.1143 65.9245 3.6135 -174.4999 179.2586 1.1451 -4.0721 170.0405 -179.9121 -5.7995 -39.3677 136.3301 79.8259 -104.4764 -160.8887 14.8091 -101.667 19.3244 142.9137 76.4555 -162.553 -38.9638 2.7834 179.4165 -175.3428 1.2904 67.0269 -55.5714 -179.1161 -169.866 67.5357 -56.009 -50.3302 -172.9285 63.5268 31.0546 -145.6241 -142.7508 40.5705 -168.7131 6.5635 5.1162 -179.6072 -7.2756 169.5875 176.956 -6.1808 -176.5167 4.0074 -0.924 179.6001 8.4779 -173.2248 -168.1622 10.1351 176.156 -1.9809 -0.3911 -178.5281 -5.7488 172.631 178.8266 -2.7935 -4.7047 171.1774 177.0067 -7.1112 4.1033 -177.6074 -176.4226 1.8667 175.9503 -2.3978 -0.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 AuxInfo=1/0/N:18,26,24,25,21,23,9,16,11,14,10,7,12,22,19,15,8,13,17,20,6,1,2,5,3,4/CRV:5.3,6.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s1s10s11;s8;s9;s13s14;s10;s2s13;s6;s3s16s17;s4s15;s14;s5s20;s21s22;s3;s4;s5;s7;s9;s9;s11;s11;s12;s16;s18;s18;s18;s21;s1;s23;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.144299 0.000000 5.245201 2.659433 0.000000 7.507232 2.381187 4.754432 0.000000 9.411128 4.734732 7.314005 2.665556 0.000000 2.998250 6.162910 6.421693 6.563996 7.856015 0.000000 3.740355 4.987329 5.695001 5.120696 6.403927 1.485563 0.000000 3.351892 3.695849 4.163105 4.342662 6.158433 2.515823 1.532177 0.000000 4.786997 5.098067 6.381325 4.959139 5.664288 2.504285 1.545912 2.502817 0.000000 2.373471 4.141233 3.653957 5.281236 7.376701 2.860064 2.549522 1.409017 3.746551 0.000000 2.417374 6.455799 6.151794 7.063430 8.703431 1.474103 2.424638 2.855530 3.804966 2.528697 0.000000 1.426813 5.639689 4.876228 6.708528 8.680035 2.467130 2.949320 2.533015 4.301049 1.503929 1.529318 0.000000 4.554942 2.446947 3.690500 2.991705 4.944436 3.808967 2.548368 1.419105 2.874094 2.454552 4.265315 3.837143 0.000000 5.832931 4.313747 6.133886 3.683257 4.152385 3.841867 2.527425 2.890026 1.512062 4.290568 4.948291 5.222191 2.492533 0.000000 5.736283 2.973273 4.931820 2.444888 3.691976 4.335137 2.901521 2.505661 2.525750 3.802952 5.126215 5.037810 1.481064 1.411308 0.000000 3.056907 3.597945 2.370294 5.202890 7.582267 4.250273 3.834600 2.429596 4.866766 1.399460 3.814489 2.507334 2.823151 5.123993 4.303974 0.000000 4.911567 1.368760 2.400994 2.895073 5.289739 4.924166 3.828555 2.422723 4.238852 2.794377 5.109494 4.297920 1.406702 3.771426 2.531134 2.412148 0.000000 4.221076 7.412564 7.849051 7.490696 8.425769 1.467087 2.452372 3.821210 3.003274 4.288884 2.394454 3.752291 4.990743 4.393221 5.205079 5.687089 6.223208 0.000000 4.306533 2.315237 1.363794 4.168510 6.659656 5.104544 4.331664 2.800029 5.063809 2.418407 4.935125 3.788604 2.442382 4.917000 3.810988 1.389087 1.394776 6.515595 0.000000 7.036990 2.876085 5.285523 1.368879 2.402833 5.721532 4.264243 3.792988 3.801843 4.980006 6.460350 6.309153 2.541663 2.411387 1.406601 5.224496 3.034308 6.526283 4.421240 0.000000 7.163049 5.242040 7.344531 4.129214 3.642210 4.964449 3.761400 4.288554 2.522306 5.691886 6.167989 6.579225 3.789379 1.403412 2.446451 6.504666 4.954529 5.210939 6.197438 2.782402 0.000000 8.169082 4.146427 6.653437 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AuxInfo=1/0/N:18,26,24,25,21,23,9,16,11,14,10,7,12,22,19,15,8,13,17,20,6,1,2,5,3,4/CRV:5.3,6.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s1s10s11;s8;s9;s13s14;s10;s2s13;s6;s3s16s17;s4s15;s14;s5s20;s21s22;s3;s4;s5;s7;s9;s9;s11;s11;s12;s16;s18;s18;s18;s21;s1;s23;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.332032 0.000000 5.522563 2.631179 0.000000 7.565437 2.691237 4.823191 0.000000 9.584769 4.934362 7.448413 2.885475 0.000000 2.906192 6.150841 6.469621 6.395330 7.830061 0.000000 3.737128 4.958975 5.739562 4.953942 6.356654 1.489664 0.000000 3.430165 3.728160 4.217091 4.234057 6.217349 2.495404 1.532935 0.000000 4.653017 4.940826 6.236656 4.956558 5.759246 2.535438 1.553173 2.480957 0.000000 2.482365 4.214745 3.773817 5.189534 7.463187 2.831675 2.571927 1.410394 3.683216 0.000000 2.453919 6.464059 6.263997 6.774535 8.598512 1.488610 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2.421315 1.414133 4.273798 6.874883 5.076596 4.338214 2.810972 4.938911 2.431720 4.925865 3.820862 2.463299 4.893574 3.846863 1.399011 1.428047 6.521063 0.000000 7.150361 3.030208 5.349056 1.413721 2.482718 5.639673 4.153143 3.772463 3.825481 4.984995 6.299013 6.289816 2.567736 2.453937 1.423620 5.299913 3.160356 6.428364 4.547089 0.000000 7.133528 5.147474 7.270064 4.231059 3.716265 4.948888 3.711860 4.302189 2.561917 5.696091 6.136052 6.579268 3.794979 1.410379 2.463365 6.523073 4.932129 5.178973 6.194741 2.825737 0.000000 8.263734 4.219540 6.687675 2.463346 1.415937 6.464215 4.999827 4.944409 4.345507 6.249495 7.305244 7.468612 3.854862 2.828611 2.467535 6.666341 4.515281 7.010332 5.926283 1.426717 2.438670 0.000000 8.255874 5.142930 7.537266 3.744690 2.420149 6.176122 4.824831 5.156315 3.856758 6.545487 7.235802 7.591635 4.331922 2.451928 2.850246 7.186619 5.248374 6.474767 6.629223 2.458248 1.412355 1.408455 0.000000 5.617294 4.088350 1.462872 6.223688 8.900304 7.131378 6.654603 5.147505 7.300759 4.340974 6.696952 5.305190 4.915728 7.317025 6.247435 2.925949 3.712543 8.609827 2.459335 6.771772 8.592081 8.129128 8.945268 0.000000 8.388354 4.058617 5.850292 1.483091 3.074992 6.998573 5.597087 5.049610 5.789229 5.970407 7.242531 7.231192 4.016159 4.599863 3.488558 6.064950 4.231973 7.794367 5.296780 2.423729 4.915842 3.046234 4.292955 7.147960 0.000000 10.051717 4.606684 7.139413 3.051015 1.483059 8.653526 7.172794 6.763192 6.573647 7.879855 9.363377 9.270872 5.427022 5.078231 4.375881 7.910935 5.496493 9.351912 6.837918 3.066846 4.738167 2.440021 3.534958 8.580629 3.502458 0.000000 4.600482 5.328541 6.256377 4.748027 6.031039 2.144099 1.124594 2.174099 2.171746 3.228110 2.798226 3.609707 2.916049 2.657759 2.942964 4.473252 4.259562 2.698677 4.873808 4.001126 3.651793 4.759391 4.618930 7.219904 5.105175 7.001206 0.000000 4.270976 4.848287 5.972455 5.420441 6.320254 2.794874 2.168401 2.679468 1.108628 3.634951 4.076678 4.206561 3.016842 2.192742 2.996115 4.599030 4.062683 3.490571 4.752348 4.340855 3.208527 4.915680 4.462365 6.962248 6.444593 6.944491 3.081275 0.000000 5.224464 5.999323 7.335312 5.789042 6.199753 2.777977 2.207085 3.461856 1.103339 4.591656 4.208668 4.918092 3.895817 2.152848 3.418102 5.786202 5.213862 2.735785 6.025833 4.567219 2.648205 4.822296 4.045792 8.374899 6.491681 7.155372 2.557727 1.786248 0.000000 3.431103 6.518895 6.402519 6.455614 8.318355 2.175856 2.657410 2.985593 4.177920 2.838356 1.118010 2.200082 4.273519 5.033199 5.020261 4.063293 5.179481 2.907527 5.075497 6.101188 6.172135 7.110860 7.141610 6.890786 6.707297 9.147361 2.561540 4.651963 4.547009 0.000000 2.610942 7.518386 7.167018 7.874096 9.634768 2.117197 3.387906 3.878502 4.644371 3.455343 1.103625 2.162941 5.308002 5.870879 6.110446 4.669440 6.152353 2.574065 5.876330 7.369681 7.003308 8.327785 8.168446 7.457707 8.312041 10.433912 3.714296 4.813693 4.838876 1.803417 0.000000 2.051047 6.245890 5.167174 7.109153 9.446256 3.411394 3.956726 3.383899 5.311633 2.175728 2.189882 1.103975 4.597479 6.189037 5.863164 2.731008 4.876739 4.607073 4.104119 7.001287 7.544767 8.248443 8.483532 5.174168 7.648576 9.940184 4.415363 5.294183 5.970917 2.529279 2.538672 0.000000 3.176461 4.597314 2.820001 6.198254 8.809880 4.846748 4.741453 3.436099 5.728622 2.173339 4.182716 2.727283 3.955108 6.188852 5.438508 1.094547 3.462215 6.296959 2.181304 6.377601 7.589509 7.753414 8.279266 2.649127 7.005434 8.927708 5.351592 5.478500 6.685177 4.476047 4.849955 2.542070 0.000000 4.002252 8.249597 8.509551 8.331989 9.456704 2.114101 3.420830 4.605034 4.065551 4.792958 2.639477 3.914838 5.882046 5.454428 6.204115 6.168818 7.021285 1.103604 7.135495 7.480401 6.253233 8.102732 7.566710 9.046096 8.796508 10.427962 3.697203 4.315079 3.731313 3.215491 2.268439 4.640502 6.594671 0.000000 4.887204 7.685591 8.329312 7.225682 8.149278 2.173660 2.765365 4.162885 3.460054 4.746629 2.841978 4.284693 5.239712 4.525336 5.274018 6.159296 6.539227 1.117969 6.915662 6.367314 5.171131 6.876155 6.357103 9.075398 7.484173 9.254046 2.504206 4.149972 3.062612 2.850328 3.005034 5.023138 6.788408 1.800152 0.000000 4.640771 7.519700 8.293718 7.456387 8.166463 2.135593 2.788028 4.216540 2.770038 4.873484 3.417534 4.517698 5.201787 4.126974 5.159882 6.246438 6.471310 1.102542 6.913171 6.396320 4.714175 6.802588 6.080118 9.072112 8.015601 9.168947 3.110550 3.114048 2.124482 3.920677 3.573520 5.473359 6.909081 1.779924 1.798311 0.000000 7.417995 6.139393 8.168018 5.322765 4.592267 5.074539 4.070823 4.937336 2.774348 6.292495 6.392903 6.989360 4.660557 2.171171 3.453656 7.241638 5.853552 5.021185 7.043334 3.920500 1.095908 3.431044 2.176505 9.441366 5.947440 5.652592 4.041086 3.369441 2.422135 6.506694 7.138577 8.003006 8.273049 6.045470 5.029280 4.366830 0.000000 0.998121 6.273258 5.849825 7.430293 9.203776 2.394663 3.280865 3.261545 3.956875 2.706835 2.485006 1.981454 4.481880 5.236926 5.445626 3.632182 5.036690 3.470598 4.685569 6.839891 6.486020 7.837921 7.686030 6.134780 8.311136 9.723837 4.250889 3.488622 4.438265 3.560680 2.684590 2.845030 3.842975 3.472214 4.413457 3.864715 6.671647 0.000000 9.267264 6.111077 8.571012 4.612536 2.609325 7.091164 5.799738 6.228673 4.755374 7.624072 8.202648 8.631875 5.425299 3.453525 3.943979 8.279271 6.311036 7.241471 7.703608 3.439342 2.196664 2.156261 1.094401 9.992011 5.006046 3.739223 5.546687 5.342961 4.766641 8.097481 9.095736 9.536862 9.371637 8.322239 7.072677 6.756842 2.536384 8.655175 0.000000 6.624894 0.995267 2.044079 3.425205 5.731243 6.820427 5.732843 4.382679 5.814806 4.595590 6.991601 6.082213 3.251891 5.180346 3.930403 3.790211 1.943442 8.143922 2.396251 3.971531 6.137361 5.140306 6.111303 3.433324 4.675200 5.229520 6.141119 5.638236 6.892891 7.063396 8.014938 6.470985 4.501262 8.928633 8.465051 8.313939 7.119388 6.678056 7.055920 0.000000 6.676502 4.474507 2.052524 6.667624 9.283463 8.183168 7.638328 6.119404 8.191185 5.404046 7.788176 6.403222 5.725523 8.088562 6.957357 3.997345 4.412245 9.660427 3.341307 7.328404 9.298836 8.637656 9.535965 1.099906 7.591316 8.797198 8.186213 7.829850 9.279644 7.962725 8.557130 6.264276 3.743864 10.120307 10.120756 10.085756 10.184401 7.171594 10.547697 3.641716 0.000000 5.594604 4.664363 2.125955 6.443011 9.242451 7.117994 6.721084 5.238825 7.574212 4.298684 6.473194 5.108103 5.171242 7.641165 6.553226 2.918578 4.104892 8.578026 2.782526 7.073385 8.949222 8.477041 9.318579 1.106867 7.176014 9.025229 7.177254 7.353053 8.623445 6.546149 7.190515 4.771398 2.440906 8.965121 8.960907 9.160432 9.802853 6.237883 10.384084 4.098950 1.805393 0.000000 5.043516 4.566118 2.125555 6.854784 9.428554 6.896054 6.598748 5.168807 7.202318 4.235080 6.489414 5.014725 5.131272 7.411416 6.504524 2.897322 4.060465 8.366357 2.762215 7.211263 8.722060 8.543333 9.218330 1.106661 7.872118 9.161250 7.301020 6.727550 8.240334 6.852641 7.152265 4.919735 2.436901 8.710475 8.949903 8.796154 9.483115 5.566045 10.270056 4.011108 1.807206 1.809824 0.000000 8.823361 4.213450 5.703329 2.064333 3.876873 7.713766 6.364726 5.624464 6.677611 6.350946 7.798132 7.638317 4.585346 5.552022 4.323575 6.226809 4.498064 8.607882 5.377083 3.318910 5.959749 4.019245 5.329204 6.912828 1.100946 3.970065 5.917066 7.261046 7.448997 7.230628 8.865860 7.927661 7.069935 9.566443 8.316145 8.904135 7.009344 8.852558 6.024801 4.616127 7.243964 6.880070 7.751564 0.000000 9.253562 4.816024 6.830305 2.145567 2.393466 7.644421 6.211012 5.852922 6.206327 6.891589 8.021528 8.127731 4.800634 4.884175 3.981035 7.069190 5.119957 8.299387 6.283839 2.719544 4.880845 2.784293 3.997343 8.167465 1.105141 2.986438 5.657859 6.912222 6.785038 7.485819 9.074999 8.608707 8.041717 9.342435 7.928996 8.418913 5.857017 9.095196 4.499871 5.474979 8.574963 8.245457 8.874662 1.813105 0.000000 7.889423 4.493490 6.016330 2.134112 3.736236 6.347097 5.023645 4.618444 5.427857 5.524333 6.500021 6.639453 3.856485 4.418632 3.434929 5.796321 4.316697 7.070432 5.269938 2.719912 4.835841 3.433522 4.448468 7.234640 1.106639 4.435488 4.380177 6.196214 6.068809 5.859304 7.533871 7.022822 6.716792 8.043536 6.664580 7.386295 5.796252 7.836560 5.213376 5.151118 7.805132 7.138518 7.908159 1.806970 1.811283 0.000000 10.125814 4.719244 7.310214 3.715493 2.130399 8.802177 7.357558 6.977733 6.564452 8.101823 9.626928 9.491143 5.639961 5.108639 4.569958 8.130350 5.685817 9.490800 7.037271 3.465966 4.688142 2.755298 3.549353 8.749424 4.437258 1.106424 7.325218 6.795431 7.119207 9.533119 10.677535 10.230157 9.147289 10.554949 9.497704 9.201224 5.513749 9.728064 3.663447 5.333704 8.940520 9.309641 9.233836 4.937461 4.012625 5.319333 0.000000 11.087886 5.550127 7.999444 3.847137 2.067625 9.643436 8.156331 7.762830 7.594005 8.865829 10.317748 10.254511 6.437274 6.085032 5.396360 8.867689 6.472391 10.301492 7.774636 4.033971 5.650378 3.331968 4.353195 9.415020 3.963869 1.100901 7.902393 8.011877 8.130713 10.034338 11.389840 10.885154 9.865872 11.386242 10.134408 10.129875 6.513297 10.781013 4.364045 6.089789 9.566710 9.823445 10.059979 4.279265 3.251725 4.932911 1.808149 0.000000 9.510701 3.753383 6.184911 2.350441 2.141663 8.358672 6.887295 6.263502 6.467415 7.255431 8.932284 8.699745 4.873836 5.042838 4.072124 7.136516 4.726968 9.202774 5.992594 2.783667 5.011328 2.712071 4.005801 7.604633 2.970976 1.104330 6.764378 6.787758 7.188259 8.707369 10.024597 9.292310 8.110729 10.248720 9.144355 9.124564 6.023662 9.275456 4.456701 4.285156 7.782316 8.032652 8.245681 3.247016 2.767891 3.992865 1.809339 1.815420 0.000000 0.2804917 0.1649622 0.1138107 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= 298 298 298 298 298 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 17714 LenP2D= 54906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.24D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 297 297 297 297 297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.79001108248 -1204.89347774311 -0.103466660632 -1205.12122758795 -0.227749844843 -1205.14972766609 -0.028500078142 -1205.15836380517 -0.008636139075 -1205.16087168343 -0.002507878258 -1205.16093828526 -0.000066601828 -1205.16095067607 -0.000012390813 -1205.16097541450 -0.000024738433 -1205.16098747818 -0.000012063682 -1205.16098546777 0.000002010415 -1205.16098790662 -0.000002438851 -1205.16098794513 -0.000000038514 -1205.16098794621 -0.000000001078 -1205.16098794647 -0.000000000263 -1205.16098794641 0.000000000066 -1205.16098794649 -0.000000000084 -1205.16098795 17 1.201157937586e+03 -7.775335379470e+03 2.889164980950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. -3.45469518e-01 6.63325418e-02 1.06689478e+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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031924973 -0.012029205 -0.015218906 -0.025570942 0.012563795 -0.005889074 -0.010064761 -0.026641849 -0.035146152 -0.001383695 -0.029171509 -0.013972286 -0.022148638 -0.006400342 0.032588652 0.003636737 -0.004635075 -0.006315942 -0.004683069 -0.002829776 -0.016878640 0.009435880 0.003889860 0.005400096 -0.001995195 -0.001973053 0.006458698 -0.007222135 0.007518747 0.005553598 -0.000564649 -0.005936165 -0.000996395 -0.011058659 0.005899752 0.013762055 -0.011829950 0.009799038 0.004186637 0.005663452 0.010194395 -0.005586617 0.010798705 -0.008160519 -0.003380192 0.005727991 -0.002113499 0.004642041 -0.002907024 -0.008395694 -0.017104330 0.000663198 0.005926964 -0.010901683 0.037153662 0.027367185 0.016939041 -0.005578877 0.005205544 0.018555238 0.008435556 0.002722787 0.001574361 0.007014015 0.020958314 -0.014856894 -0.007197379 0.011452968 -0.006140301 -0.000863857 -0.012815513 0.014565619 -0.002494759 -0.001319734 0.015653376 -0.007150961 -0.008002197 -0.011506113 -0.005631993 0.004676795 0.013613561 0.007792743 -0.001237470 -0.004920138 0.000730608 0.005378112 -0.000052461 -0.002165861 -0.001520506 0.014553443 0.003142967 0.002327066 -0.001855579 0.006647758 -0.003532384 -0.000976088 0.004140413 -0.003304821 -0.001156874 0.005963887 -0.001971834 -0.000119387 -0.003930940 0.003088102 0.013311969 -0.005569182 0.002612953 -0.002512614 0.003066512 0.005702049 -0.000014976 -0.008879665 0.011426168 -0.009943784 -0.006798696 0.001179223 0.000830996 0.007439695 -0.018474737 -0.006523812 0.000279305 -0.004179213 -0.003941561 -0.006788654 0.001415267 0.008115939 0.005049961 0.000699367 0.007220145 0.000043117 -0.006669921 -0.001547963 -0.007401758 0.005547642 0.004006155 0.006572513 0.004821538 0.005709711 -0.001162250 0.005924953 -0.008307703 -0.004163011 -0.001007128 0.004223967 0.003882909 -0.005976443 -0.005698833 0.037153662 0.010573016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.20805370344 -1205.20809348141 -0.000039777975 -1205.20809300387 0.000000477545 -1205.20809383533 -0.000000831459 -1205.20809385711 -0.000000021786 -1205.20809386565 -0.000000008534 -1205.20809386620 -0.000000000552 -1205.20809386614 0.000000000063 -1205.20809386628 -0.000000000139 -1205.20809387 9 1.199448192430e+03 -7.711961811322e+03 2.858719856011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803942 -18.777246 -18.773254 -18.769425 -18.738097 -14.001814 -9.961139 -9.960874 -9.958575 -9.952680 -9.950097 -9.944459 -9.936716 -9.931453 -9.930296 -9.920390 -9.916521 -9.912510 -9.912229 -9.909273 -9.908902 -9.903836 -9.902908 -9.899140 -9.898882 -9.898328 -0.983797 -0.956086 -0.952104 -0.933357 -0.909446 -0.849461 -0.791025 -0.767923 -0.724957 -0.703187 -0.694339 -0.671375 -0.660874 -0.658585 -0.629463 -0.623960 -0.611892 -0.593256 -0.569564 -0.566327 -0.547582 -0.523310 -0.508512 -0.505944 -0.486064 -0.465920 -0.459000 -0.451913 -0.442586 -0.431739 -0.426808 -0.419902 -0.418290 -0.407421 -0.404194 -0.399784 -0.397898 -0.391287 -0.389187 -0.381756 -0.378663 -0.371216 -0.368400 -0.366060 -0.359863 -0.357224 -0.348480 -0.339250 -0.335366 -0.330454 -0.326314 -0.313297 -0.304832 -0.301987 -0.296039 -0.291934 -0.289834 -0.281017 -0.271556 -0.269094 -0.260955 -0.241725 -0.231713 -0.210680 -0.204189 -0.188672 -0.187246 -0.177455 -0.174302 -0.055594 -0.027522 -0.021213 -0.002955 0.022634 0.041734 0.063257 0.065498 0.081257 0.083883 0.088789 0.097389 0.100052 0.103637 0.107828 0.112121 0.113857 0.121078 0.124564 0.125472 0.133663 0.139446 0.144216 0.151078 0.151676 0.155253 0.161497 0.162050 0.164398 0.165830 0.166931 0.173997 0.175792 0.177939 0.183326 0.186122 0.190050 0.198248 0.198961 0.207319 0.212947 0.217983 0.223926 0.226734 0.227476 0.232051 0.241136 0.245075 0.254514 0.258294 0.259895 0.268289 0.273035 0.281408 0.282903 0.285009 0.289281 0.294915 0.304274 0.309182 0.314646 0.318972 0.321309 0.323884 0.328594 0.336898 0.340467 0.344956 0.351866 0.356575 0.362492 0.364112 0.367607 0.376357 0.387821 0.389348 0.395422 0.398791 0.405015 0.415640 0.419836 0.424494 0.425463 0.433475 0.439035 0.443053 0.448569 0.455798 0.459262 0.469437 0.477104 0.486345 0.490110 0.498078 0.511832 0.522615 0.534134 0.539414 0.543987 0.559735 0.562180 0.575752 0.586133 0.595039 0.605806 0.608460 0.619949 0.629596 0.635228 0.642396 0.658049 0.661901 0.680652 0.690524 0.695999 0.726041 0.749205 0.758767 0.762833 0.771688 0.779659 0.801296 0.819080 0.823620 0.826797 0.838432 0.850920 0.856062 0.865854 0.882306 0.891455 0.900015 0.902652 0.922129 0.934492 0.935961 0.947787 0.957842 0.967942 0.980956 0.992120 0.995836 1.003525 1.010807 1.022231 1.041947 1.045849 1.052250 1.054631 1.064087 1.076844 1.080358 1.087293 1.100119 1.109994 1.113485 1.128511 1.135768 1.147168 1.151551 1.160904 1.176098 1.182649 1.186889 1.198095 1.200413 1.216683 1.235323 1.242275 1.256930 1.265184 1.288450 1.302535 1.329698 1.385282 1.403643 1.409308 1.431865 1.479533 1.621028 1.745517 1.760965 1.785352 1.813449 1.822698 22.290206 22.468213 22.507421 22.526866 22.535805 22.547105 22.576741 22.585151 22.602046 22.616835 22.656974 22.660354 22.668244 22.690051 22.716735 22.735837 22.746836 22.772798 22.814224 22.853143 31.562664 41.536186 41.544194 41.562369 41.569368 41.595561 29.116960 29.116388 29.117536 29.116978 29.118175 22.049146 15.954553 15.954079 15.958468 15.954641 15.955371 15.958214 15.957889 15.958344 15.958453 15.956706 15.957193 15.952494 15.952448 15.953566 15.952451 15.952666 15.952690 15.955372 15.953922 15.954495 2.460005 2.468821 2.613341 2.624324 2.413213 1.780126 1.552458 1.575319 1.563075 1.708834 1.634224 1.681673 1.617055 1.658158 1.632619 1.644075 1.601411 1.697989 1.595457 1.494824 1.629477 1.584505 1.630188 1.672434 1.519827 1.399266 1.489672 1.566903 1.396236 1.592247 1.339527 1.184429 1.365145 1.277324 1.368201 1.378364 1.381343 1.243736 1.322437 1.311268 1.416351 1.322336 1.276140 1.335156 1.257073 1.331546 1.364168 1.195690 1.360899 1.358334 1.453458 1.434003 1.739052 1.850817 1.884190 1.795750 1.882278 1.809357 1.616325 1.890525 1.926392 2.001601 1.561091 2.140995 2.236656 1.689223 1.655561 1.688671 1.841730 1.561669 1.666015 1.751010 1.637437 1.938140 1.972850 1.855582 1.545787 1.525878 1.277795 1.642397 1.576420 1.389678 1.561637 1.342867 1.567852 1.502523 1.325671 1.543013 1.402241 1.338036 1.356198 1.466619 1.557145 1.495505 1.715452 1.271792 1.328239 1.258425 1.378378 1.448008 1.301308 1.147853 1.512190 1.176680 1.561679 1.416908 1.751104 1.342366 2.135126 2.106453 1.715391 1.395572 1.634175 1.571975 1.444054 1.745646 1.494579 2.062112 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85941 0.94797 0.91740 1.18952 1.19987 1.03657 0.44755 0.41454 0.29548 1.13230 0.85942 0.94924 0.90292 1.13632 1.06154 1.25816 0.37444 0.25267 0.48056 1.13227 0.85947 0.93538 0.90610 1.14071 0.98692 1.31343 0.36259 0.20698 0.48773 1.13235 0.85935 0.94109 0.93253 1.32406 1.10193 0.99462 0.44254 0.34980 0.20924 1.13234 0.85941 0.94055 0.91721 1.04069 1.13503 1.24808 0.26817 0.31146 0.45009 1.15941 0.83084 0.82638 0.78511 0.93620 0.91404 1.15425 0.11277 0.08243 0.35015 1.17436 0.81393 0.72458 0.63232 0.80206 0.88150 0.90705 0.01210 0.06964 0.14036 1.17433 0.81366 0.74577 0.45981 0.91291 0.89210 0.79268 -0.07168 -0.05546 0.22603 1.17424 0.81406 0.72027 0.69469 0.87044 0.92301 0.88893 0.17170 0.26971 0.16370 1.17430 0.81376 0.74475 0.44080 0.90022 0.90552 0.80736 -0.22466 -0.17435 0.21437 1.17433 0.81412 0.73080 0.65257 0.90187 0.86844 0.86485 0.20992 0.08319 0.17833 1.17442 0.81391 0.73493 0.65312 0.85898 0.91617 0.78173 0.13460 0.11206 0.09332 1.17424 0.81376 0.73996 0.49707 0.90878 0.89909 0.82558 -0.08035 -0.11922 0.22457 1.17436 0.81375 0.75045 0.43344 0.90459 0.89305 0.79030 -0.08462 -0.23597 0.13666 1.17429 0.81371 0.74310 0.51763 0.89832 0.90155 0.81870 -0.09134 -0.01608 0.15616 1.17427 0.81394 0.74142 0.58804 0.91374 0.92719 0.80877 0.18312 0.17754 0.26601 1.17436 0.81377 0.76331 0.38883 0.79802 0.93051 0.82380 0.07463 0.06868 0.17863 1.17428 0.81430 0.73435 0.69694 0.94644 0.79486 0.93848 0.22836 0.09575 0.21667 1.17435 0.81389 0.76280 0.32364 0.95216 0.74850 0.85896 -0.02832 -0.03711 0.21620 1.17439 0.81375 0.76002 0.39070 0.93412 0.77716 0.82879 0.01797 0.05523 0.15267 1.17435 0.81401 0.74697 0.57107 0.91110 0.91574 0.79769 0.11500 0.19391 0.25828 1.17440 0.81390 0.76250 0.35167 0.77263 0.93193 0.83859 0.00231 -0.00533 0.16676 1.17436 0.81403 0.74933 0.56225 0.93524 0.89780 0.78960 0.10572 0.11776 0.22290 1.17436 0.81431 0.74902 0.68580 0.81709 0.84362 0.97105 0.12339 0.15144 0.19077 1.17438 0.81428 0.74652 0.69512 0.94737 0.97064 0.70752 0.18911 0.21104 0.07616 1.17437 0.81431 0.74663 0.69667 0.93084 0.78165 0.91379 0.17837 0.11171 0.18119 0.50841 0.27537 0.50765 0.24826 0.51633 0.25463 0.51063 0.28923 0.51396 0.24491 0.51838 0.25232 0.51407 0.22834 0.51329 0.25670 0.50906 0.29651 0.51524 0.25289 0.51658 0.24433 0.47772 0.18106 0.51182 0.23934 0.47116 0.14788 0.51291 0.24637 0.51175 0.26279 0.51102 0.25734 0.51453 0.25820 0.50929 0.23881 0.51288 0.26771 0.51283 0.26535 0.51448 0.26237 0.50821 0.22917 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 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.440703 -0.407574 -0.331570 -0.287512 -0.303017 -0.151577 -0.157909 0.109864 -0.690734 0.397926 -0.478433 -0.273247 0.116505 0.424002 0.083947 -0.594055 -0.014535 -0.640411 0.214929 0.095195 -0.498136 0.190629 -0.368975 -0.520845 -0.532146 -0.529530 0.216214 0.244092 0.229036 0.200140 0.241131 0.229299 0.257588 0.230006 0.194434 0.231870 0.239093 0.341222 0.248834 0.380961 0.240720 0.225462 0.231642 0.227261 0.251897 0.219411 0.221820 0.223155 0.262623 0.00000 1.15226704e-01 -4.31509943e-01 6.34495349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2929 -1.0968 1.6127 1.9722 -157.5973 -124.1207 -148.8373 3.4365 5.8383 -1.0176 -14.0789 19.3978 -5.3189 3.4365 5.8383 -1.0176 -86.3745 -93.9563 -16.0541 66.2598 -37.8076 12.0220 1.1811 -8.3798 -29.8420 11.4258 -7628.4182 -3590.9550 -730.5807 387.8967 189.8020 -55.8834 4.9723 -87.6671 -30.4740 -1763.0430 -1292.7325 -836.3056 -53.3506 11.1500 71.0941 0 -1205.2080939 5.338E-9 5.071E-5 -10.4673052,14.4217526,-3.9544474,2.5549502,4.3406331,-0.756545 C01 [X(C20H23N1O5)] 0.1152267 -0.4315099 0.6344953 @ -0.000058627 0.000039928 0.000032316 -0.000066349 0.000072190 -0.000002761 0.000038187 -0.000083681 0.000043309 -0.000029411 0.000030600 0.000058109 0.000075460 -0.000130411 -0.000098456 0.000020125 -0.000054376 -0.000005878 -0.000180702 -0.000027202 -0.000115908 0.000159866 -0.000022610 0.000025362 0.000074597 -0.000091791 0.000100673 -0.000063563 0.000010145 -0.000001150 0.000000744 0.000014735 0.000000959 0.000021755 0.000009794 -0.000013605 -0.000067389 0.000039392 0.000046381 -0.000045330 -0.000015349 0.000006538 0.000035246 -0.000048184 -0.000003001 0.000039709 0.000021082 -0.000059762 0.000126819 0.000033897 0.000009803 0.000032832 0.000104200 -0.000025259 -0.000069993 0.000000124 -0.000019973 -0.000063354 0.000110633 -0.000066814 -0.000081751 -0.000016217 -0.000008261 -0.000076608 -0.000042308 0.000070654 0.000110787 0.000036230 0.000025441 -0.000111354 0.000052494 -0.000005888 0.000065983 -0.000035059 -0.000128844 0.000042472 0.000169143 0.000077748 -0.000009804 0.000008920 0.000017682 0.000014028 0.000028223 -0.000020963 0.000001119 0.000011578 0.000020672 0.000000249 0.000000764 -0.000032262 -0.000002884 -0.000003185 0.000001257 0.000010803 -0.000010972 -0.000030958 -0.000020192 0.000006882 0.000039064 -0.000021821 -0.000015084 0.000016757 0.000000754 -0.000011831 -0.000003240 0.000000067 -0.000026459 0.000019636 0.000010952 -0.000008354 -0.000006373 0.000023599 -0.000052748 0.000038107 -0.000016837 -0.000039640 -0.000021880 0.000035915 -0.000047358 -0.000002733 0.000027644 0.000013150 -0.000009923 0.000000323 -0.000001014 -0.000009031 0.000025216 -0.000007775 0.000016800 -0.000005843 0.000017485 0.000018907 0.000007837 -0.000002311 0.000012841 -0.000023966 0.000002878 0.000001725 0.000006316 -0.000020970 0.000012840 0.000007970 -0.000007633 -0.000020691 -0.000001594 -0.000011944 0.000000035 334.21769999999975 AuxInfo=1/0/N:18,26,24,25,21,23,9,16,11,14,10,7,12,22,19,15,8,13,17,20,6,1,2,5,3,4/CRV:5.3,6.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s1s10s11;s8;s9;s13s14;s10;s2s13;s6;s3s16s17;s4s15;s14;s5s20;s21s22;s3;s4;s5;s7;s9;s9;s11;s11;s12;s16;s18;s18;s18;s21;s1;s23;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000156185 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:18,26,24,25,21,23,9,16,11,14,10,7,12,22,19,15,8,13,17,20,6,1,2,5,3,4/CRV:5.3,6.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s1s10s11;s8;s9;s13s14;s10;s2s13;s6;s3s16s17;s4s15;s14;s5s20;s21s22;s3;s4;s5;s7;s9;s9;s11;s11;s12;s16;s18;s18;s18;s21;s1;s23;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26258.inp" -scrdir="/scratch/" chk=000156185-Freq.chk nprocshared=4 mem=3GB #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 000156185 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000075 0.041443 0.009483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.646040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2448.5857083052 306 716 306 95 95 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 49 49 49 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 0 334.21769999999975 AuxInfo=1/0/N:18,26,24,25,21,23,9,16,11,14,10,7,12,22,19,15,8,13,17,20,6,1,2,5,3,4/CRV:5.3,6.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s1s10s11;s8;s9;s13s14;s10;s2s13;s6;s3s16s17;s4s15;s14;s5s20;s21s22;s3;s4;s5;s7;s9;s9;s11;s11;s12;s16;s18;s18;s18;s21;s1;s23;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.332032 0.000000 5.522563 2.631179 0.000000 7.565437 2.691238 4.823191 0.000000 9.584769 4.934363 7.448413 2.885475 0.000000 2.906192 6.150841 6.469621 6.395329 7.830060 0.000000 3.737128 4.958975 5.739561 4.953942 6.356654 1.489663 0.000000 3.430165 3.728160 4.217091 4.234057 6.217349 2.495404 1.532935 0.000000 4.653017 4.940826 6.236656 4.956558 5.759245 2.535438 1.553173 2.480957 0.000000 2.482365 4.214745 3.773817 5.189534 7.463187 2.831675 2.571927 1.410394 3.683216 0.000000 2.453919 6.464059 6.263997 6.774535 8.598512 1.488611 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5.147505 7.300759 4.340975 6.696952 5.305190 4.915729 7.317026 6.247435 2.925950 3.712542 8.609827 2.459335 6.771772 8.592081 8.129128 8.945268 0.000000 8.388354 4.058617 5.850291 1.483091 3.074992 6.998572 5.597087 5.049610 5.789228 5.970407 7.242530 7.231191 4.016159 4.599863 3.488558 6.064949 4.231972 7.794367 5.296779 2.423728 4.915842 3.046233 4.292954 7.147960 0.000000 10.051717 4.606684 7.139413 3.051015 1.483059 8.653526 7.172794 6.763192 6.573647 7.879855 9.363377 9.270871 5.427022 5.078231 4.375881 7.910935 5.496493 9.351912 6.837919 3.066845 4.738167 2.440021 3.534958 8.580629 3.502458 0.000000 4.600482 5.328541 6.256377 4.748027 6.031039 2.144099 1.124594 2.174099 2.171745 3.228110 2.798227 3.609707 2.916048 2.657758 2.942964 4.473252 4.259562 2.698678 4.873808 4.001126 3.651793 4.759391 4.618930 7.219905 5.105175 7.001206 0.000000 4.270976 4.848287 5.972455 5.420441 6.320254 2.794873 2.168401 2.679467 1.108628 3.634951 4.076678 4.206561 3.016842 2.192742 2.996115 4.599030 4.062683 3.490570 4.752348 4.340856 3.208528 4.915681 4.462366 6.962248 6.444593 6.944491 3.081274 0.000000 5.224464 5.999323 7.335311 5.789041 6.199752 2.777976 2.207085 3.461856 1.103339 4.591655 4.208668 4.918092 3.895816 2.152847 3.418102 5.786202 5.213862 2.735785 6.025832 4.567219 2.648204 4.822296 4.045792 8.374899 6.491680 7.155372 2.557726 1.786248 0.000000 3.431103 6.518895 6.402518 6.455614 8.318356 2.175856 2.657411 2.985594 4.177920 2.838356 1.118009 2.200081 4.273519 5.033200 5.020261 4.063293 5.179481 2.907527 5.075497 6.101188 6.172136 7.110861 7.141610 6.890786 6.707297 9.147361 2.561541 4.651963 4.547009 0.000000 2.610942 7.518386 7.167018 7.874096 9.634767 2.117198 3.387905 3.878502 4.644371 3.455343 1.103625 2.162942 5.308002 5.870879 6.110446 4.669440 6.152353 2.574065 5.876330 7.369681 7.003308 8.327785 8.168446 7.457708 8.312041 10.433911 3.714296 4.813693 4.838876 1.803417 0.000000 2.051047 6.245890 5.167173 7.109153 9.446256 3.411395 3.956726 3.383900 5.311634 2.175728 2.189882 1.103975 4.597479 6.189038 5.863164 2.731008 4.876739 4.607073 4.104118 7.001287 7.544767 8.248444 8.483533 5.174168 7.648576 9.940184 4.415364 5.294183 5.970917 2.529279 2.538673 0.000000 3.176460 4.597314 2.820001 6.198255 8.809880 4.846748 4.741452 3.436099 5.728622 2.173339 4.182716 2.727282 3.955109 6.188852 5.438508 1.094547 3.462215 6.296958 2.181304 6.377601 7.589510 7.753415 8.279266 2.649128 7.005434 8.927708 5.351592 5.478500 6.685176 4.476047 4.849955 2.542069 0.000000 4.002253 8.249596 8.509550 8.331989 9.456703 2.114101 3.420830 4.605033 4.065551 4.792957 2.639477 3.914838 5.882045 5.454428 6.204115 6.168818 7.021285 1.103604 7.135494 7.480401 6.253233 8.102732 7.566710 9.046096 8.796508 10.427962 3.697203 4.315078 3.731313 3.215490 2.268438 4.640502 6.594670 0.000000 4.887204 7.685591 8.329312 7.225682 8.149278 2.173660 2.765365 4.162884 3.460054 4.746629 2.841978 4.284693 5.239711 4.525336 5.274018 6.159296 6.539227 1.117969 6.915662 6.367314 5.171131 6.876156 6.357103 9.075398 7.484173 9.254046 2.504207 4.149971 3.062612 2.850328 3.005033 5.023138 6.788408 1.800152 0.000000 4.640771 7.519700 8.293717 7.456387 8.166463 2.135593 2.788028 4.216540 2.770038 4.873484 3.417534 4.517698 5.201787 4.126973 5.159883 6.246437 6.471311 1.102542 6.913171 6.396321 4.714175 6.802589 6.080118 9.072113 8.015601 9.168948 3.110550 3.114047 2.124482 3.920677 3.573519 5.473359 6.909081 1.779924 1.798311 0.000000 7.417995 6.139393 8.168018 5.322766 4.592268 5.074539 4.070823 4.937336 2.774348 6.292494 6.392904 6.989360 4.660557 2.171171 3.453656 7.241638 5.853552 5.021185 7.043334 3.920501 1.095908 3.431045 2.176506 9.441367 5.947441 5.652592 4.041086 3.369441 2.422134 6.506695 7.138577 8.003006 8.273049 6.045469 5.029279 4.366830 0.000000 0.998121 6.273258 5.849825 7.430293 9.203776 2.394663 3.280864 3.261544 3.956875 2.706834 2.485005 1.981454 4.481879 5.236926 5.445625 3.632182 5.036690 3.470598 4.685568 6.839892 6.486020 7.837921 7.686030 6.134780 8.311135 9.723837 4.250889 3.488621 4.438265 3.560679 2.684590 2.845030 3.842974 3.472213 4.413456 3.864715 6.671646 0.000000 9.267264 6.111078 8.571012 4.612536 2.609325 7.091163 5.799738 6.228673 4.755374 7.624071 8.202648 8.631874 5.425299 3.453525 3.943979 8.279270 6.311037 7.241471 7.703608 3.439342 2.196664 2.156260 1.094401 9.992011 5.006046 3.739223 5.546686 5.342962 4.766641 8.097481 9.095736 9.536862 9.371637 8.322238 7.072677 6.756842 2.536384 8.655175 0.000000 6.624895 0.995267 2.044079 3.425205 5.731243 6.820427 5.732843 4.382679 5.814806 4.595590 6.991602 6.082213 3.251891 5.180346 3.930403 3.790212 1.943443 8.143923 2.396252 3.971531 6.137362 5.140306 6.111303 3.433325 4.675199 5.229520 6.141119 5.638237 6.892891 7.063397 8.014938 6.470985 4.501262 8.928633 8.465051 8.313940 7.119389 6.678056 7.055920 0.000000 6.676502 4.474507 2.052525 6.667625 9.283463 8.183168 7.638329 6.119405 8.191185 5.404047 7.788177 6.403222 5.725523 8.088562 6.957357 3.997346 4.412245 9.660427 3.341307 7.328404 9.298837 8.637656 9.535965 1.099907 7.591316 8.797198 8.186214 7.829850 9.279644 7.962725 8.557130 6.264277 3.743865 10.120308 10.120757 10.085756 10.184402 7.171594 10.547697 3.641716 0.000000 5.594605 4.664363 2.125956 6.443011 9.242451 7.117994 6.721084 5.238825 7.574212 4.298685 6.473195 5.108103 5.171242 7.641165 6.553225 2.918578 4.104891 8.578026 2.782526 7.073385 8.949223 8.477042 9.318579 1.106867 7.176014 9.025228 7.177254 7.353053 8.623445 6.546149 7.190516 4.771399 2.440907 8.965122 8.960907 9.160432 9.802853 6.237883 10.384084 4.098950 1.805393 0.000000 5.043516 4.566117 2.125555 6.854784 9.428553 6.896054 6.598748 5.168807 7.202318 4.235080 6.489414 5.014725 5.131272 7.411416 6.504524 2.897322 4.060465 8.366357 2.762215 7.211263 8.722061 8.543334 9.218330 1.106661 7.872117 9.161250 7.301020 6.727550 8.240334 6.852641 7.152265 4.919734 2.436901 8.710475 8.949903 8.796154 9.483115 5.566045 10.270055 4.011108 1.807207 1.809825 0.000000 8.823361 4.213450 5.703329 2.064333 3.876873 7.713766 6.364726 5.624465 6.677611 6.350947 7.798132 7.638317 4.585347 5.552022 4.323575 6.226809 4.498064 8.607882 5.377083 3.318910 5.959749 4.019245 5.329203 6.912828 1.100946 3.970065 5.917066 7.261047 7.448997 7.230628 8.865860 7.927661 7.069936 9.566442 8.316145 8.904136 7.009345 8.852558 6.024801 4.616128 7.243965 6.880070 7.751564 0.000000 9.253562 4.816024 6.830305 2.145566 2.393466 7.644420 6.211012 5.852922 6.206326 6.891590 8.021528 8.127731 4.800634 4.884175 3.981035 7.069190 5.119957 8.299387 6.283838 2.719544 4.880845 2.784293 3.997343 8.167465 1.105141 2.986438 5.657859 6.912222 6.785037 7.485819 9.074999 8.608707 8.041717 9.342435 7.928996 8.418913 5.857017 9.095196 4.499870 5.474979 8.574963 8.245456 8.874661 1.813105 0.000000 7.889424 4.493490 6.016330 2.134112 3.736236 6.347097 5.023645 4.618444 5.427857 5.524334 6.500021 6.639453 3.856485 4.418632 3.434929 5.796321 4.316697 7.070432 5.269938 2.719911 4.835841 3.433522 4.448468 7.234641 1.106638 4.435487 4.380177 6.196214 6.068808 5.859304 7.533871 7.022823 6.716793 8.043536 6.664580 7.386295 5.796252 7.836560 5.213376 5.151118 7.805132 7.138518 7.908158 1.806970 1.811282 0.000000 10.125814 4.719244 7.310213 3.715492 2.130399 8.802176 7.357558 6.977733 6.564451 8.101822 9.626928 9.491143 5.639961 5.108639 4.569958 8.130350 5.685817 9.490800 7.037271 3.465965 4.688142 2.755297 3.549352 8.749424 4.437258 1.106424 7.325217 6.795431 7.119207 9.533119 10.677534 10.230157 9.147289 10.554949 9.497703 9.201224 5.513749 9.728064 3.663447 5.333704 8.940519 9.309640 9.233835 4.937461 4.012624 5.319332 0.000000 11.087886 5.550127 7.999443 3.847136 2.067625 9.643436 8.156331 7.762830 7.594004 8.865829 10.317748 10.254510 6.437274 6.085032 5.396360 8.867688 6.472391 10.301492 7.774636 4.033970 5.650378 3.331967 4.353195 9.415020 3.963869 1.100901 7.902393 8.011878 8.130713 10.034338 11.389840 10.885154 9.865872 11.386241 10.134408 10.129875 6.513297 10.781012 4.364045 6.089789 9.566710 9.823445 10.059979 4.279265 3.251724 4.932911 1.808149 0.000000 9.510701 3.753384 6.184911 2.350440 2.141663 8.358671 6.887295 6.263502 6.467414 7.255431 8.932284 8.699744 4.873836 5.042839 4.072124 7.136516 4.726969 9.202775 5.992594 2.783666 5.011328 2.712070 4.005801 7.604633 2.970976 1.104330 6.764378 6.787759 7.188258 8.707369 10.024596 9.292310 8.110729 10.248720 9.144354 9.124564 6.023662 9.275455 4.456701 4.285156 7.782317 8.032652 8.245681 3.247016 2.767891 3.992864 1.809339 1.815420 0.000000 C20H23NO5 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 0 334.21769999999975 AuxInfo=1/0/N:18,26,24,25,21,23,9,16,11,14,10,7,12,22,19,15,8,13,17,20,6,1,2,5,3,4/CRV:5.3,6.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:49OOOOONCC3CC3CCC3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s1s10s11;s8;s9;s13s14;s10;s2s13;s6;s3s16s17;s4s15;s14;s5s20;s21s22;s3;s4;s5;s7;s9;s9;s11;s11;s12;s16;s18;s18;s18;s21;s1;s23;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2804917 0.1649622 0.1138107 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 17714 LenP2D= 54906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.24D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 297 297 297 297 297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.86650976246 -1204.94597740493 -0.079467642473 -1205.15652749409 -0.210550089154 -1205.18993896165 -0.033411467558 -1205.20424240968 -0.014303448035 -1205.20798212066 -0.003739710985 -1205.20807173364 -0.000089612977 -1205.20808984283 -0.000018109189 -1205.20810035410 -0.000010511268 -1205.20810755252 -0.000007198422 -1205.20810240755 0.000005144968 -1205.20810901112 -0.000006603566 -1205.20810917482 -0.000000163704 -1205.20810917709 -0.000000002264 -1205.20810917734 -0.000000000254 -1205.20810917736 -0.000000000022 -1205.20810917741 -0.000000000045 -1205.20810918 17 1.199448014959e+03 -7.711961801189e+03 2.858719968747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.04D+02 1.26D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.72D+02 1.98D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 5.82D-01 4.35D-02. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.76D-04 9.73D-04. 99 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 3.09D-08 2.20D-05. 9 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 5.72D-12 3.22D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 5.23D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 699 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.874 -8.674 282.545 -7.115 11.794 155.862 556.664 -15.249 525.525 -12.495 29.745 273.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11454S 2017-08-30T20:06:16.000+02:00 -18.80394 -18.77724 -18.77326 -18.76942 -18.73810 -14.00183 -9.96113 -9.96087 -9.95858 -9.95268 -9.95009 -9.94446 -9.93672 -9.93145 -9.93030 -9.92039 -9.91653 -9.91252 -9.91223 -9.90928 -9.90890 -9.90383 -9.90290 -9.89915 -9.89888 -9.89833 -0.98380 -0.95608 -0.95210 -0.93336 -0.90945 -0.84947 -0.79102 -0.76792 -0.72496 -0.70318 -0.69434 -0.67138 -0.66087 -0.65858 -0.62946 -0.62396 -0.61189 -0.59326 -0.56957 -0.56632 -0.54758 -0.52331 -0.50851 -0.50594 -0.48606 -0.46592 -0.45900 -0.45191 -0.44259 -0.43174 -0.42681 -0.41990 -0.41829 -0.40742 -0.40419 -0.39979 -0.39790 -0.39129 -0.38919 -0.38176 -0.37866 -0.37122 -0.36840 -0.36606 -0.35986 -0.35722 -0.34848 -0.33925 -0.33537 -0.33045 -0.32631 -0.31330 -0.30483 -0.30199 -0.29604 -0.29193 -0.28983 -0.28102 -0.27155 -0.26909 -0.26095 -0.24173 -0.23171 -0.21068 -0.20419 -0.18867 -0.18725 -0.17746 -0.17430 -0.05559 -0.02752 -0.02121 -0.00295 0.02264 0.04173 0.06325 0.06549 0.08126 0.08389 0.08879 0.09739 0.10005 0.10363 0.10782 0.11212 0.11385 0.12108 0.12456 0.12546 0.13366 0.13944 0.14421 0.15108 0.15167 0.15525 0.16150 0.16204 0.16439 0.16582 0.16693 0.17399 0.17578 0.17794 0.18332 0.18612 0.19004 0.19824 0.19895 0.20732 0.21295 0.21798 0.22392 0.22673 0.22748 0.23204 0.24114 0.24506 0.25452 0.25829 0.25989 0.26827 0.27304 0.28141 0.28290 0.28500 0.28926 0.29492 0.30427 0.30917 0.31465 0.31897 0.32129 0.32388 0.32859 0.33690 0.34045 0.34495 0.35187 0.35659 0.36247 0.36410 0.36760 0.37635 0.38782 0.38934 0.39542 0.39878 0.40500 0.41562 0.41984 0.42448 0.42547 0.43347 0.43904 0.44304 0.44857 0.45579 0.45926 0.46944 0.47710 0.48634 0.49010 0.49808 0.51184 0.52261 0.53414 0.53941 0.54398 0.55972 0.56216 0.57574 0.58613 0.59503 0.60579 0.60847 0.61994 0.62958 0.63520 0.64238 0.65805 0.66190 0.68065 0.69051 0.69599 0.72600 0.74919 0.75875 0.76283 0.77168 0.77966 0.80128 0.81908 0.82360 0.82680 0.83843 0.85091 0.85606 0.86585 0.88230 0.89146 0.90001 0.90265 0.92212 0.93449 0.93595 0.94779 0.95784 0.96794 0.98094 0.99211 0.99583 1.00353 1.01080 1.02223 1.04194 1.04585 1.05225 1.05463 1.06409 1.07684 1.08036 1.08729 1.10012 1.11000 1.11348 1.12851 1.13576 1.14719 1.15155 1.16090 1.17610 1.18265 1.18688 1.19809 1.20041 1.21669 1.23533 1.24228 1.25693 1.26516 1.28845 1.30254 1.32969 1.38528 1.40364 1.40930 1.43186 1.47953 1.62103 1.74553 1.76096 1.78535 1.81346 1.82269 22.29021 22.46822 22.50742 22.52687 22.53580 22.54711 22.57674 22.58515 22.60205 22.61684 22.65697 22.66036 22.66824 22.69005 22.71674 22.73584 22.74684 22.77280 22.81422 22.85315 31.56265 41.53619 41.54419 41.56237 41.56937 41.59556 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 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.440678 -0.407571 -0.331573 -0.287499 -0.303024 -0.151532 -0.158323 0.109713 -0.690541 0.397961 -0.478417 -0.273408 0.116932 0.423814 0.083989 -0.594128 -0.014632 -0.640350 0.215018 0.095157 -0.498139 0.190772 -0.369027 -0.520867 -0.532218 -0.529594 0.216332 0.244120 0.229018 0.200156 0.241158 0.229321 0.257556 0.229989 0.194452 0.231862 0.239081 0.341230 0.248834 0.380962 0.240719 0.225462 0.231650 0.227274 0.251912 0.219434 0.221827 0.223171 0.262644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.099447 -0.026609 -0.331573 -0.287499 -0.303024 -0.151532 0.058009 0.109713 -0.217403 0.397961 -0.037103 -0.044087 0.116932 0.423814 0.083989 -0.336572 -0.014632 0.015953 0.215018 0.095157 -0.259058 0.190772 -0.120193 0.176964 0.166402 0.178049 0.00000 -1.41879961e-01 4.10331022e-01 6.42981769e-01 3.14874350e+02 -8.67389206e+00 2.82544996e+02 -7.11545949e+00 1.17936674e+01 1.55861773e+02 -5.3581 -3.0019 -0.0002 0.0007 0.0009 6.6613 41.6950 46.5598 50.9796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6724 46.5265 50.9575 67.0332 90.3585 105.5702 109.2682 116.9052 119.8553 131.5328 152.1584 163.4804 171.3330 174.2493 186.7366 199.0116 211.1029 226.3154 247.2875 257.4036 271.5598 295.9956 319.9025 322.8221 332.6790 342.1829 349.3609 375.8544 390.7466 412.2402 421.9846 445.5357 462.0724 471.9218 483.5771 498.3032 516.8158 531.0154 544.6873 578.0876 587.0097 604.5844 627.0780 652.9772 662.3376 684.6748 718.2789 747.5074 749.5240 768.1679 781.6096 796.5167 825.6353 847.8433 856.1359 867.8864 904.7112 922.1737 934.3651 942.9944 974.5125 983.1742 1001.4751 1022.2800 1040.8340 1053.8387 1070.5223 1096.7811 1108.9164 1112.2735 1115.6338 1117.7820 1125.8417 1140.3505 1150.5826 1155.1495 1159.5038 1159.9374 1167.6835 1199.3079 1203.3526 1216.1828 1223.5426 1232.6173 1242.6644 1257.4881 1267.2497 1280.6870 1291.2923 1311.2850 1322.1541 1330.5479 1359.6528 1365.8278 1368.5894 1393.2736 1412.8739 1422.5139 1432.5812 1435.5498 1441.4347 1447.9116 1454.6712 1457.0112 1458.0949 1460.8580 1463.3061 1463.9031 1471.6582 1474.3848 1478.2413 1483.5484 1487.7751 1490.0625 1575.6051 1592.1806 1599.6906 1616.7085 2803.3846 2874.1343 2886.5647 2966.5838 2968.7085 2973.4200 2980.3174 3039.6406 3044.6227 3056.8660 3059.4272 3062.3867 3065.4281 3071.8008 3092.8416 3116.3567 3119.5922 3126.3324 3128.7973 3149.2018 3163.9694 3455.1654 3491.4568 4.5957 3.9207 3.7633 3.8451 4.1262 3.8911 3.0197 3.8487 3.2235 3.4314 1.8661 1.9567 2.2066 1.4475 1.3874 1.8715 1.8690 2.4034 4.3669 3.3130 3.0580 5.5022 5.0161 4.5621 4.5986 3.9593 4.3370 3.8336 4.2009 4.4238 3.9924 2.8480 3.8146 1.1812 3.3821 3.7154 3.2326 2.0353 3.1565 4.0426 4.4174 4.2326 4.6888 6.0622 5.1066 4.6725 5.9613 5.0553 4.6441 4.1709 4.7755 5.3363 1.5828 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