Gaussian 09 GINC-KIMIK2063 CBGUSER 000191637 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:10,11,12,18,17,16,14,13,9,7,8,15,6,19,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,19.1/rA:39OO1NNCC3C3C3C3CCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s6s7;s3s7;s5;s5;s5;s7;s6;s4s13;s8;s14;s16s17;s1s2s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10795.inp" -scrdir="/scratch/" chk=000191637.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 000191637 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 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 39 19 5 6 9 15 37 38 10 11 12 8 14 8 9 13 16 20 21 22 23 24 25 26 27 28 29 15 30 31 17 32 19 33 18 34 18 35 36 1.3934 0.997 1.2382 1.5045 1.412 1.4082 1.4704 1.0192 1.0216 1.548 1.5538 1.5538 1.4446 1.4178 1.4492 1.3935 1.5082 1.42 1.0863 1.1038 1.1045 1.1045 1.1045 1.1051 1.1019 1.105 1.1045 1.1018 1.5634 1.1072 1.1068 1.4092 1.0933 1.5329 1.1028 1.4067 1.0966 1.4255 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 6 15 15 37 3 3 3 10 10 11 3 3 8 8 8 9 6 6 7 3 3 7 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 15 15 30 6 6 17 4 4 4 13 13 19 8 8 18 14 14 18 16 16 17 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 6 9 9 37 38 38 10 11 12 11 12 12 8 14 14 9 13 13 7 16 16 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 17 32 32 13 19 33 19 33 33 18 34 34 18 35 35 17 36 36 2 15 15 109.1683 126.6644 125.6576 107.678 116.6169 115.6691 115.0818 109.9171 109.3618 109.3326 108.3153 108.4075 111.4864 107.53 131.7635 120.7065 106.3014 126.9778 126.6794 107.5751 119.827 132.5968 110.9152 121.5821 127.5024 108.5377 111.7961 111.915 107.7641 107.8019 108.862 110.1784 109.902 112.311 108.4294 107.8097 108.0986 109.9161 110.1971 112.1976 108.4696 108.151 107.8025 113.6838 110.6176 110.5601 106.9844 107.4212 107.2907 118.2876 122.404 119.3084 114.6747 106.2353 108.2831 109.8993 109.8423 107.6302 119.2154 120.347 120.4374 121.4612 119.1139 119.4249 120.502 120.1009 119.397 121.9812 112.4404 125.5392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 6 6 6 9 9 9 5 5 9 9 5 5 6 6 37 37 37 38 38 38 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 14 14 3 3 8 8 9 9 13 13 8 8 13 13 8 8 8 9 9 9 6 6 7 7 7 7 7 30 30 30 31 31 31 6 6 32 32 4 4 13 13 33 33 8 8 34 34 14 14 35 35 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 5 5 5 5 5 5 6 6 6 6 9 9 9 9 15 15 15 15 15 15 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 8 8 8 8 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 2 15 10 11 12 10 11 12 8 14 8 14 7 20 7 20 13 19 33 13 19 33 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 16 7 16 17 32 17 32 6 16 6 16 3 20 3 20 15 30 31 15 30 31 18 34 18 34 4 19 33 4 19 33 4 19 33 18 35 18 35 1 2 1 2 1 2 17 36 17 36 16 36 16 36 1.9353 -175.9063 179.9701 61.1801 -61.145 -0.0881 -118.8781 118.7968 179.9506 -0.1278 0.0002 179.9218 179.9509 -0.245 -0.0981 179.706 90.2439 -148.1614 -32.7934 -49.8348 71.7598 -172.8721 179.8582 -61.4129 61.0109 -60.7106 58.0183 -179.5579 60.4068 179.1357 -58.4405 60.3428 179.7654 -59.8579 -59.4372 59.9855 -179.6378 -178.631 -59.2084 61.1683 179.7965 -60.7106 59.4187 -60.3857 59.1072 179.2364 58.7533 178.2462 -61.6246 0.0921 179.7678 -179.8398 -0.1641 -179.8658 0.1449 0.0472 -179.9421 -0.1489 -179.7667 -177.9208 2.4614 0.1534 -179.6362 177.934 -1.8556 86.5402 -33.8462 -152.5497 -90.793 148.8206 30.1171 0.1336 -179.6997 179.7136 -0.1196 -177.3632 63.0651 -55.1678 -54.9499 -174.5216 67.2455 59.983 -59.5887 -177.8217 0.0983 -179.9463 -179.9121 0.0433 100.9509 -76.7991 -134.4505 47.7995 -14.859 167.391 0.0092 -179.9827 179.8423 -0.1496 -0.129 179.863 179.9157 -0.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10816 LenP2D= 34932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.36D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00230 0.00232 0.00309 0.00319 0.00497 0.00757 0.00844 0.01186 0.01277 0.01557 0.01615 0.01628 0.01773 0.01781 0.01827 0.01850 0.01873 0.01893 0.01914 0.01934 0.01942 0.03080 0.03807 0.04141 0.04564 0.04700 0.04933 0.05179 0.05250 0.05352 0.05363 0.05424 0.05473 0.05584 0.05639 0.05713 0.06786 0.09370 0.12978 0.14766 0.15775 0.15958 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.17033 0.17443 0.17839 0.18255 0.22000 0.22246 0.22585 0.23723 0.23913 0.24524 0.24980 0.25002 0.25065 0.25896 0.26631 0.27335 0.27348 0.27827 0.29845 0.31558 0.31922 0.32902 0.32935 0.33127 0.33141 0.33191 0.33191 0.33193 0.33193 0.33266 0.33411 0.33483 0.33817 0.34058 0.34138 0.34158 0.34435 0.34700 0.35096 0.35256 0.36698 0.39765 0.40426 0.41918 0.42376 0.42861 0.43540 0.43583 0.44077 0.44294 0.45620 0.47667 0.48952 0.70656 RFO step: Lambda=-3.31185433D-07. 1 2 0.00068543 0.00000035 0.00000027 0.00000009 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 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 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 2.63803 1.88353 2.36841 2.84301 2.66829 2.66114 2.77771 1.92528 1.93010 2.92536 2.93608 2.93640 2.72997 2.67932 2.73852 2.63309 2.84969 2.68334 2.05274 2.08590 2.08722 2.08719 2.08718 2.08830 2.08224 2.08805 2.08713 2.08201 2.95515 2.09232 2.09178 2.66300 2.06607 2.89769 2.08383 2.65834 2.07229 2.69368 2.07098 2.07063 1.90444 2.21078 2.19333 1.87907 2.03845 2.02187 2.01214 1.91840 1.90887 1.90822 1.89056 1.89173 1.94590 1.87687 2.29958 2.10673 1.85527 2.21677 2.21034 1.87749 2.09143 2.31424 1.93607 2.12180 2.22530 1.89435 1.95122 1.95337 1.88064 1.88149 1.90009 1.92308 1.91821 1.95989 1.89242 1.88155 1.88694 1.91833 1.92320 1.95850 1.89315 1.88745 1.88153 1.98316 1.93262 1.92865 1.86802 1.87373 1.87295 2.06445 2.13640 2.08234 2.00083 1.85656 1.89022 1.91491 1.91738 1.87949 2.08065 2.10049 2.10203 2.11994 2.07890 2.08435 2.10316 2.09618 2.08385 2.13134 1.96102 2.19019 0.03085 -3.07425 -3.13951 1.07020 -1.06499 0.00039 -2.07309 2.07490 3.13940 -0.00431 -0.00075 3.13873 -3.14114 -0.00507 -0.00098 3.13510 1.59580 -2.56786 -0.55179 -0.86383 1.25570 -3.01141 3.13989 -1.07132 1.06557 -1.05860 1.01338 -3.13292 1.05527 3.12725 -1.01905 1.06135 -3.13745 -1.03631 -1.02933 1.05506 -3.12699 -3.10936 -1.02497 1.07617 -3.13916 -1.05372 1.04307 -1.04816 1.03728 3.13407 1.03117 3.11661 -1.06979 0.00211 3.13716 -3.13764 -0.00259 -3.13886 0.00286 0.00038 -3.14108 -0.00266 -3.13654 -3.10323 0.04608 0.00227 -3.13340 3.10303 -0.03264 1.47751 -0.62540 -2.69826 -1.61499 2.56528 0.49242 0.00242 -3.13577 3.13553 -0.00266 -3.10011 1.09581 -0.96720 -0.96116 -3.04843 1.17175 1.04507 -1.04220 -3.10520 0.00199 -3.14047 -3.13973 0.00100 1.78737 -1.31626 -2.32231 0.85725 -0.23594 2.94362 -0.00009 -3.14137 3.13809 -0.00319 -0.00218 3.13910 3.14028 -0.00162 0.00025 0.00006 0.00024 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00009 0.00006 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00040 0.00050 0.00038 0.00048 0.00026 0.00036 0.00002 0.00006 -0.00009 -0.00006 -0.00001 -0.00005 0.00001 -0.00002 0.00034 0.00010 0.00019 -0.00003 0.00001 0.00000 -0.00013 -0.00008 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00040 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00081 0.00003 -0.00004 0.00001 0.00036 0.00037 0.00028 -0.00008 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00001 0.00010 -0.00001 0.00001 0.00000 -0.00001 -0.00009 -0.00001 0.00005 0.00016 -0.00008 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00019 0.00012 0.00016 -0.00016 0.00050 0.00052 0.00047 0.00024 0.00025 0.00020 0.00000 -0.00001 0.00023 0.00022 -0.00017 0.00007 -0.00040 -0.00016 0.00169 0.00184 0.00182 0.00018 0.00032 0.00031 -0.00067 -0.00067 -0.00069 -0.00066 -0.00065 -0.00068 -0.00063 -0.00062 -0.00065 0.00004 0.00002 0.00002 0.00010 0.00009 0.00009 0.00007 0.00006 0.00006 0.00001 0.00002 0.00001 -0.00008 -0.00007 -0.00008 -0.00006 -0.00005 -0.00006 0.00002 -0.00004 0.00002 -0.00004 0.00008 0.00001 0.00007 0.00000 -0.00025 -0.00018 -0.00018 -0.00011 0.00040 0.00015 0.00033 0.00008 -0.00060 -0.00058 -0.00051 -0.00052 -0.00050 -0.00043 -0.00002 0.00004 -0.00010 -0.00003 0.00057 0.00053 0.00051 0.00053 0.00048 0.00046 0.00057 0.00052 0.00050 -0.00005 -0.00006 0.00002 0.00000 0.00108 0.00075 0.00106 0.00074 0.00104 0.00072 0.00005 0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 2.63837 1.88363 2.36860 2.84298 2.66830 2.66113 2.77758 1.92520 1.93005 2.92536 2.93610 2.93638 2.72997 2.67932 2.73853 2.63310 2.84969 2.68334 2.05275 2.08590 2.08722 2.08720 2.08718 2.08830 2.08225 2.08805 2.08713 2.08201 2.95529 2.09232 2.09177 2.66301 2.06606 2.89808 2.08379 2.65834 2.07229 2.69368 2.07098 2.07063 1.90525 2.21081 2.19329 1.87908 2.03880 2.02223 2.01242 1.91832 1.90892 1.90821 1.89056 1.89174 1.94592 1.87686 2.29959 2.10673 1.85526 2.21678 2.21034 1.87750 2.09142 2.31424 1.93607 2.12181 2.22529 1.89435 1.95121 1.95337 1.88065 1.88150 1.90008 1.92306 1.91821 1.95993 1.89242 1.88155 1.88692 1.91833 1.92321 1.95848 1.89316 1.88747 1.88153 1.98315 1.93259 1.92861 1.86802 1.87384 1.87293 2.06446 2.13640 2.08233 2.00074 1.85655 1.89027 1.91508 1.91730 1.87947 2.08067 2.10048 2.10203 2.11994 2.07890 2.08435 2.10315 2.09618 2.08385 2.13142 1.96083 2.19030 0.03101 -3.07440 -3.13901 1.07072 -1.06453 0.00062 -2.07284 2.07510 3.13940 -0.00432 -0.00052 3.13894 -3.14131 -0.00500 -0.00138 3.13494 1.59749 -2.56602 -0.54996 -0.86365 1.25602 -3.01110 3.13921 -1.07198 1.06487 -1.05926 1.01273 -3.13360 1.05465 3.12663 -1.01969 1.06139 -3.13742 -1.03628 -1.02922 1.05515 -3.12690 -3.10928 -1.02491 1.07623 -3.13915 -1.05370 1.04308 -1.04824 1.03721 3.13399 1.03111 3.11656 -1.06985 0.00213 3.13712 -3.13762 -0.00263 -3.13878 0.00287 0.00045 -3.14108 -0.00291 -3.13672 -3.10341 0.04597 0.00267 -3.13325 3.10336 -0.03256 1.47691 -0.62598 -2.69877 -1.61551 2.56478 0.49199 0.00239 -3.13573 3.13543 -0.00269 -3.09953 1.09633 -0.96669 -0.96063 -3.04795 1.17221 1.04564 -1.04168 -3.10470 0.00194 -3.14053 -3.13971 0.00100 1.78845 -1.31551 -2.32125 0.85799 -0.23490 2.94433 -0.00004 -3.14131 3.13807 -0.00320 -0.00219 3.13908 3.14028 -0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000032 0.004048 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.249882e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 39 19 5 6 9 15 37 38 10 11 12 8 14 8 9 13 16 20 21 22 23 24 25 26 27 28 29 15 30 31 17 32 19 33 18 34 18 35 36 1.396 0.9967 1.2533 1.5045 1.412 1.4082 1.4699 1.0188 1.0214 1.548 1.5537 1.5539 1.4446 1.4178 1.4492 1.3934 1.508 1.42 1.0863 1.1038 1.1045 1.1045 1.1045 1.1051 1.1019 1.1049 1.1045 1.1018 1.5638 1.1072 1.1069 1.4092 1.0933 1.5334 1.1027 1.4067 1.0966 1.4254 1.0959 1.0957 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 19 5 5 6 15 15 37 3 3 3 10 10 11 3 3 8 8 8 9 6 6 7 3 3 7 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 15 15 30 6 6 17 4 4 4 13 13 19 8 8 18 14 14 18 16 16 17 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 6 9 9 37 38 38 10 11 12 11 12 12 8 14 14 9 13 13 7 16 16 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 17 32 32 13 19 33 19 33 33 18 34 34 18 35 35 17 36 36 2 15 15 109.1165 126.6684 125.6685 107.663 116.7945 115.8444 115.2871 109.9162 109.3704 109.333 108.3209 108.3882 111.4918 107.537 131.7562 120.7067 106.2991 127.0116 126.6432 107.5722 119.8303 132.5961 110.9285 121.5701 127.5006 108.5382 111.7967 111.92 107.7529 107.8012 108.8671 110.1844 109.9054 112.2936 108.4277 107.8048 108.1134 109.9124 110.1911 112.2137 108.4697 108.143 107.8036 113.6269 110.7312 110.5037 107.0295 107.357 107.312 118.2843 122.4065 119.3092 114.6392 106.3731 108.3019 109.7164 109.8579 107.6871 119.2127 120.3495 120.4375 121.4638 119.112 119.4242 120.502 120.1024 119.3956 122.1166 112.3581 125.4886 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001 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 39 39 6 6 6 9 9 9 5 5 9 9 5 5 6 6 37 37 37 38 38 38 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 14 14 3 3 8 8 9 9 13 13 8 8 13 13 8 8 8 9 9 9 6 6 7 7 7 7 7 30 30 30 31 31 31 6 6 32 32 4 4 13 13 33 33 8 8 34 34 14 14 35 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 19 19 5 5 5 5 5 5 6 6 6 6 9 9 9 9 15 15 15 15 15 15 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 8 8 8 8 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 2 15 10 11 12 10 11 12 8 14 8 14 7 20 7 20 13 19 33 13 19 33 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 16 7 16 17 32 17 32 6 16 6 16 3 20 3 20 15 30 31 15 30 31 18 34 18 34 4 19 33 4 19 33 4 19 33 18 35 18 35 1 2 1 2 1 2 17 36 17 36 16 36 16 1.7674 -176.1413 -179.8807 61.3179 -61.0196 0.0221 -118.7793 118.8832 179.8743 -0.2471 -0.0428 179.8357 -179.9741 -0.2904 -0.0559 179.6278 91.4324 -147.1276 -31.615 -49.4937 71.9463 -172.5411 179.9024 -61.3819 61.0526 -60.6532 58.0625 -179.503 60.4627 179.1784 -58.3871 60.8111 -179.7624 -59.3761 -58.9761 60.4505 -179.1632 -178.1529 -58.7264 61.6599 -179.8607 -60.3739 59.7634 -60.0553 59.4316 179.5688 59.0815 178.5684 -61.2944 0.1211 179.7459 -179.7735 -0.1487 -179.8435 0.1639 0.0218 -179.9708 -0.1525 -179.7104 -177.8018 2.6404 0.1299 -179.5304 177.7904 -1.8699 84.6552 -35.8329 -154.599 -92.5324 146.9795 28.2134 0.1384 -179.6664 179.6525 -0.1523 -177.623 62.7852 -55.4164 -55.0702 -174.662 67.1365 59.8782 -59.7135 -177.9151 0.114 -179.9355 -179.8931 0.0574 102.4085 -75.416 -133.0586 49.1169 -13.5186 168.6568 -0.0053 -179.9871 179.7993 -0.1826 -0.1247 179.8572 179.925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:10,11,12,18,17,16,14,13,9,7,8,15,6,19,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,19.1/rA:39OO1NNCC3C3C3C3CCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s6s7;s3s7;s5;s5;s5;s7;s6;s4s13;s8;s14;s16s17;s1s2s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302681 0.000000 4.930372 4.665086 0.000000 3.236165 3.074781 6.016791 0.000000 5.854435 5.502489 1.504454 7.320174 0.000000 5.207770 5.360414 1.411972 6.027762 2.606517 0.000000 3.867103 3.488270 2.307798 3.889168 3.756890 2.334831 0.000000 4.614498 4.777966 2.304229 4.813005 3.770465 1.444649 1.449174 0.000000 4.110094 3.429848 1.408186 4.822010 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0.72348 0.72595 0.91626 0.87427 0.92217 0.19981 0.17356 0.21970 1.17425 0.81426 0.72466 0.70688 0.88023 0.92842 0.90017 0.16532 0.20877 0.19423 1.17425 0.81426 0.72479 0.70623 0.92216 0.92788 0.85880 0.22583 0.21613 0.12602 1.17426 0.81413 0.72016 0.69033 0.86550 0.93478 0.87747 0.12626 0.24487 0.14608 1.17433 0.81410 0.74879 0.50642 0.90590 0.92137 0.80638 0.13470 0.04996 0.24600 1.17438 0.81409 0.73611 0.57992 0.80693 0.86913 0.91338 0.02737 0.16227 0.11649 1.17436 0.81402 0.74868 0.55730 0.91664 0.91338 0.78748 0.17308 0.09341 0.24183 1.17440 0.81413 0.75044 0.54795 0.91038 0.90720 0.78824 0.10986 0.03188 0.24530 1.17439 0.81416 0.75131 0.52551 0.89187 0.92792 0.79000 -0.01103 0.15919 0.23155 1.17472 0.81384 0.81662 0.22403 0.69741 0.92543 0.78999 0.17451 0.10560 0.05577 0.51539 0.19253 0.51033 0.26222 0.51080 0.25981 0.51063 0.25740 0.50957 0.26192 0.51024 0.28010 0.51337 0.25017 0.51028 0.28007 0.50965 0.26277 0.51339 0.24963 0.51228 0.27041 0.51049 0.26223 0.51865 0.26304 0.51380 0.22312 0.51688 0.25584 0.51665 0.26598 0.51661 0.26427 0.49997 0.21306 0.49796 0.21759 0.47440 0.15639 -1.2438 -0.9623 -0.1806 1.5830 -107.6097 -103.4969 -114.5632 12.9824 -4.5221 -3.7968 0.9469 5.0597 -6.0066 12.9824 -4.5221 -3.7968 -3.7264 26.8338 -6.8932 7.2904 26.9535 -12.3667 23.0639 -17.6557 11.8721 -26.7612 -4264.1882 -2299.2593 -623.2449 13.0101 -186.6601 -47.0956 -40.5582 -13.4691 -81.6129 -1027.1732 -795.5220 -499.2264 -67.4954 5.4176 -80.8852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:10,11,12,18,17,16,14,13,9,7,8,15,6,19,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,19.1/rA:39OO1NNCC3C3C3C3CCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s6s7;s3s7;s5;s5;s5;s7;s6;s4s13;s8;s14;s16s17;s1s2s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319459 0.000000 4.905833 4.682130 0.000000 3.253072 3.076195 6.019005 0.000000 5.841818 5.523668 1.504454 7.325787 0.000000 5.152105 5.364140 1.411997 6.021158 2.606587 0.000000 3.841698 3.502256 2.307886 3.887967 3.756988 2.334769 0.000000 4.553829 4.777815 2.304344 4.802183 3.770577 1.444637 1.449163 0.000000 4.108429 3.457960 1.408213 4.828960 2.591742 2.276714 1.393374 2.274854 0.000000 5.880864 5.089272 2.499297 7.386364 1.548035 3.868268 4.252885 4.737901 2.869853 0.000000 7.277657 6.843679 2.495584 8.421728 1.553705 3.167714 4.629298 4.420177 3.625272 2.514458 0.000000 5.885081 6.078254 2.495146 7.930613 1.553873 3.164653 4.628752 4.416691 3.625577 2.515661 2.568568 0.000000 3.625953 3.003007 3.767563 2.553955 5.150501 3.802948 1.507993 2.646724 2.593000 5.385628 6.041906 6.021767 0.000000 6.219282 6.705975 2.582729 7.199511 3.258074 1.417837 3.681724 2.487790 3.674985 4.746309 3.405281 3.403126 5.084187 0.000000 2.434871 2.480614 4.606408 1.469899 5.924553 4.611590 2.570943 3.482165 3.499042 6.105676 7.052366 6.484858 1.563800 5.809781 0.000000 5.214513 5.764995 3.644869 5.062517 5.041329 2.478723 2.627137 1.419961 3.677534 6.122811 5.524086 5.522187 3.322209 2.875012 3.949964 0.000000 6.686348 7.408117 3.797353 7.341027 4.649653 2.426851 4.247217 2.823275 4.641655 6.107500 4.737008 4.735004 5.429795 1.409199 6.065991 2.458926 0.000000 6.252109 7.010818 4.213747 6.400793 5.386854 2.825247 3.846674 2.438228 4.649587 6.692976 5.645558 5.644192 4.711779 2.472783 5.278598 1.406730 1.425437 0.000000 1.395986 1.253309 4.508667 2.404707 5.559078 4.879391 3.062706 4.123251 3.399713 5.467049 6.890089 5.969618 2.532726 6.133085 1.533389 4.913208 6.655630 6.139663 0.000000 4.183431 3.008255 2.182830 4.953546 2.869544 3.307982 2.228070 3.336606 1.086265 2.528682 3.956305 3.954284 2.975305 4.669942 3.770051 4.717007 5.706694 5.732418 3.346209 0.000000 6.784512 6.029562 3.445535 8.453536 2.168258 4.731761 5.342313 5.736818 3.966638 1.103809 2.730790 2.730570 6.489056 5.408504 7.178294 7.089885 6.809216 7.540840 6.461156 3.608054 0.000000 6.203453 5.042685 2.786924 7.242120 2.210454 4.146975 4.163869 4.825184 2.821631 1.104508 2.759066 3.499199 5.151765 5.145641 6.063946 6.217661 6.446194 6.904451 5.547359 2.300131 1.783763 0.000000 5.061659 4.296296 2.786146 6.838768 2.211989 4.145683 4.160600 4.821909 2.818573 1.104495 3.499174 2.765018 5.131357 5.146383 5.599215 6.215860 6.446707 6.904194 4.737790 2.292078 1.784301 1.796894 0.000000 7.522474 6.794664 2.752687 8.272274 2.195022 3.466680 4.517588 4.478584 3.561183 2.743566 1.104490 3.525860 5.807461 3.908118 6.991892 5.593243 5.131458 5.858708 6.935028 3.796607 3.076906 2.525525 3.772362 0.000000 8.030768 7.568941 3.455892 9.373334 2.191881 4.194453 5.652633 5.488321 4.548909 2.751887 1.105078 2.802945 7.046064 4.301384 8.002541 6.591656 5.632058 6.644209 7.705409 4.721347 2.503677 3.093842 3.773183 1.792414 0.000000 7.589859 7.405208 2.771991 8.665391 2.219692 2.922083 4.796635 4.250875 4.050336 3.498356 1.101876 2.861299 6.262610 2.721345 7.273639 5.133433 3.950598 5.004243 7.279512 4.614964 3.754130 3.784337 4.384447 1.782777 1.786748 0.000000 6.783062 6.876528 3.455532 8.929642 2.192022 4.193572 5.651329 5.486087 4.547696 2.750085 2.805888 1.104948 7.027228 4.302885 7.502042 6.591314 5.633689 6.645453 6.886378 4.717064 2.500352 3.770140 3.095728 3.808542 2.586544 3.199030 0.000000 5.040342 5.417247 2.748658 7.397777 2.195234 3.456344 4.512397 4.466998 3.559091 2.748921 3.525942 1.104461 5.767937 3.898887 5.981824 5.583563 5.121655 5.849560 5.286730 3.792392 3.081845 3.777554 2.536753 4.365128 3.808253 3.874948 1.792757 0.000000 6.189128 6.666482 2.773208 8.165810 2.218751 2.920792 4.799374 4.250231 4.053152 3.498615 2.857199 1.101753 6.245763 2.719521 6.697094 5.134554 3.949629 5.005246 6.367518 4.615309 3.751992 4.382785 3.790939 3.873173 3.189297 2.710197 1.786876 1.782640 0.000000 4.475850 4.019343 4.433248 2.745985 5.878447 4.189124 2.163797 2.855519 3.424165 6.255891 6.585036 6.786087 1.107207 5.317142 2.164610 3.095723 5.414079 4.483334 3.468910 3.924750 7.355521 5.962388 6.114696 6.277377 7.640489 6.673351 7.814609 6.626863 6.886374 0.000000 4.047309 2.729206 4.121565 2.787241 5.341419 4.461427 2.160710 3.499112 2.778540 5.281898 6.199712 6.367673 1.106920 5.817519 2.168765 4.318546 6.308948 5.686875 2.734258 2.771788 6.362028 4.868604 5.013220 5.828508 7.142092 6.580014 7.287239 6.125826 6.750581 1.783420 0.000000 6.904242 7.360201 2.946990 8.148915 3.091063 2.206153 4.540409 3.493343 4.252941 4.639089 2.988393 2.986974 6.003995 1.093315 6.725469 3.967865 2.165546 3.454432 6.884253 5.129365 5.096056 5.153410 5.155540 3.706966 3.683926 2.155917 3.687149 3.699899 2.152650 6.316149 6.652965 0.000000 2.426991 3.314623 4.687343 2.096323 6.047429 4.411893 2.797029 3.250782 3.843720 6.462489 7.170813 6.412530 2.198405 5.427140 1.102714 3.430251 5.501470 4.642762 2.143527 4.340631 7.515816 6.562567 5.985276 7.234670 8.139033 7.247154 7.473855 5.897173 6.457831 2.542195 3.086829 6.378395 0.000000 5.218562 5.760706 4.493243 4.476630 5.953667 3.476842 2.957335 2.189158 4.233305 6.899072 6.488593 6.488499 3.126456 3.971608 3.616589 1.096611 3.455162 2.178174 4.839216 5.178720 7.917515 6.906802 6.905478 6.462007 7.572258 6.159296 7.573000 6.455477 6.162792 2.613588 4.153080 5.064384 3.068498 0.000000 7.635609 8.464196 4.724952 8.371391 5.376769 3.420626 5.341409 3.919102 5.678856 6.892788 5.291296 5.289316 6.517731 2.165546 7.115298 3.444560 1.095914 2.183526 7.693190 6.727258 7.487737 7.285898 7.287051 5.761438 6.066972 4.366468 6.069316 5.751826 4.364716 6.462962 7.401970 2.477586 6.492490 4.351470 0.000000 6.960828 7.848249 5.308396 6.885438 6.472596 3.920740 4.779185 3.435574 5.690212 7.788660 6.674470 6.673965 5.449867 3.454669 5.912272 2.173864 2.183063 1.095731 6.899697 6.765533 8.630867 7.988668 7.988952 6.871255 7.655752 5.968256 7.657922 6.863340 5.970280 5.059719 6.456892 4.341645 5.183668 2.511836 2.501654 0.000000 3.925707 4.075486 6.616473 1.018815 7.997047 6.421029 4.409818 5.097918 5.515941 8.193906 9.027376 8.571576 3.094239 7.486636 2.132782 5.074687 7.437090 6.352403 3.288654 5.773119 9.275055 8.059015 7.698926 8.879855 10.021435 9.168466 9.608461 8.071494 8.698778 2.942255 3.491339 8.492523 2.340767 4.312179 8.419173 6.681081 0.000000 3.848351 3.026494 6.328785 1.021365 7.571843 6.490931 4.219552 5.316571 5.024919 7.459780 8.623998 8.313637 2.785323 7.751365 2.124315 5.706009 7.988714 7.088786 2.771540 4.969355 8.513703 7.186362 6.920763 8.367397 9.549751 8.960918 9.266107 7.812328 8.649799 2.994167 2.607248 8.672900 2.993903 5.144855 9.047170 7.618488 1.723412 0.000000 0.996722 2.391916 5.237114 4.018438 5.953824 5.678021 4.497170 5.270786 4.488366 5.801310 7.458662 5.891171 4.378437 6.742184 3.298360 6.055843 7.341939 7.045214 1.963054 4.374516 6.605368 6.190098 4.861911 7.750463 8.104272 7.869144 6.676558 4.948628 6.315032 5.312937 4.635092 7.312498 3.413347 6.144809 8.267934 7.802514 4.764049 4.464932 0.000000 0.4925555 0.2767189 0.2046766 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10816 LenP2D= 34935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.36D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.030120035138 -842.064195458265 -0.034075423127 -842.334666328196 -0.270470869931 -842.137097143465 0.197569184731 -842.437664714651 -0.300567571186 -842.456024588918 -0.018359874266 -842.458606395675 -0.002581806757 -842.458876517855 -0.000270122179 -842.458883931064 -0.000007413209 -842.458876632528 0.000007298535 -842.458876396042 0.000000236486 -842.458877330197 -0.000000934154 -842.458877524824 -0.000000194627 -842.458877571870 -0.000000047046 -842.458877578836 -0.000000006966 -842.458877579074 -0.000000000238 -842.458877579103 -0.000000000029 -842.458877579098 0.000000000005 -842.458877579 18 8.383208461384e+02 -4.867124648433e+03 1.734258922042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89359748e-01 -3.78598073e-01 -7.10644513e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 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 -0.000385164 0.000956624 0.003645415 0.002668185 -0.017404112 -0.011829357 -0.000057458 -0.000017016 0.000044048 0.000058950 0.000114336 -0.000215379 -0.000003755 0.000019588 0.000002252 0.000023393 -0.000020819 0.000004014 0.000005595 0.000029004 -0.000063321 0.000034952 -0.000029169 0.000115830 -0.000013191 0.000072363 -0.000100606 -0.000007364 0.000000570 -0.000012536 0.000004984 0.000001016 -0.000005157 -0.000005245 -0.000016547 -0.000005764 0.000013123 0.000066481 0.000122192 -0.000010116 0.000011782 -0.000000203 -0.000202440 0.000991435 0.000738260 0.000000122 -0.000005166 -0.000007001 -0.000002795 -0.000024380 -0.000004017 0.000010794 -0.000008360 -0.000006845 -0.002200560 0.015009021 0.007839873 -0.000015539 -0.000016948 -0.000019536 0.000005398 -0.000000647 0.000001054 -0.000004879 -0.000000191 -0.000009925 0.000001216 -0.000000396 0.000005270 -0.000000572 -0.000016463 -0.000006528 -0.000010464 0.000007267 0.000010166 0.000015305 0.000009141 -0.000012360 0.000006217 -0.000010926 0.000000198 0.000000544 0.000013623 0.000001854 -0.000007945 -0.000007967 -0.000008013 -0.000008016 -0.000082691 -0.000071116 0.000034532 -0.000079994 -0.000015863 -0.000004355 -0.000002230 -0.000000694 0.000052001 0.000145553 -0.000126382 -0.000004213 -0.000007808 0.000005739 -0.000002163 -0.000003359 0.000001696 0.000000574 -0.000002696 0.000002919 0.000032210 -0.000085138 0.000058855 0.000034368 0.000073609 -0.000060936 -0.000056229 0.000321609 -0.000018097 0.017404112 0.002544934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.459110891161 -842.459189741617 -0.000078850456 -842.459188687419 0.000001054198 -842.459208860347 -0.000020172928 -842.459208906408 -0.000000046061 -842.459208894298 0.000000012110 -842.459209613409 -0.000000719111 -842.459209638188 -0.000000024779 -842.459209639473 -0.000000001285 -842.459209639744 -0.000000000271 -842.459209639763 -0.000000000019 -842.459209639780 -0.000000000016 -842.459209640 12 8.382649545987e+02 -4.867107853814e+03 1.734292217233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805382 -18.760065 -14.036652 -13.981197 -10.028641 -9.963947 -9.945343 -9.926935 -9.917219 -9.898009 -9.897691 -9.896580 -9.894238 -9.893930 -9.893203 -9.891308 -9.891209 -9.890115 -9.889894 -1.010634 -0.929459 -0.891831 -0.812543 -0.769264 -0.741612 -0.709675 -0.671217 -0.657031 -0.642602 -0.628649 -0.626623 -0.605713 -0.556349 -0.540229 -0.530535 -0.500418 -0.493197 -0.477700 -0.447826 -0.434409 -0.427016 -0.414690 -0.410890 -0.410162 -0.399396 -0.399182 -0.394080 -0.373427 -0.370612 -0.367539 -0.355444 -0.351620 -0.345180 -0.342198 -0.334889 -0.330962 -0.329472 -0.323063 -0.315100 -0.307508 -0.304966 -0.293401 -0.282061 -0.278574 -0.268933 -0.234509 -0.230340 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2.228754 2.515607 2.804240 2.845064 2.554150 2.687915 2.572055 2.887273 2.977552 2.801130 2.987068 3.003495 3.155194 3.010371 2.859015 2.977482 2.825161 2.789766 2.806887 2.625947 2.814493 2.803135 2.709056 2.769922 2.756502 2.822175 2.883539 2.656699 2.597846 2.756522 2.719494 2.771225 2.960500 2.588486 2.984654 2.708289 2.901842 3.044253 2.923962 3.094197 3.079475 3.163031 2.908127 4.184685 4.797078 5.103936 57.410260 57.405469 57.414449 57.409662 57.402009 57.398080 57.410544 57.398162 57.374064 57.397661 57.388253 57.402530 57.403755 57.391352 57.386081 80.072701 80.071127 105.853387 105.842159 8.382649545987D+02 PT3105.700S 2017-12-12T05:11:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N 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 -0.405235 -0.250860 -0.228828 -0.587641 0.267514 0.287462 0.362850 0.092730 -0.426278 -0.743692 -0.697171 -0.696341 -0.593849 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80538 -18.76007 -14.03665 -13.98120 -10.02864 -9.96395 -9.94534 -9.92693 -9.91722 -9.89801 -9.89769 -9.89658 -9.89424 -9.89393 -9.89320 -9.89131 -9.89121 -9.89011 -9.88989 -1.01063 -0.92946 -0.89183 -0.81254 -0.76926 -0.74161 -0.70968 -0.67122 -0.65703 -0.64260 -0.62865 -0.62662 -0.60571 -0.55635 -0.54023 -0.53054 -0.50042 -0.49320 -0.47770 -0.44783 -0.43441 -0.42702 -0.41469 -0.41089 -0.41016 -0.39940 -0.39918 -0.39408 -0.37343 -0.37061 -0.36754 -0.35544 -0.35162 -0.34518 -0.34220 -0.33489 -0.33096 -0.32947 -0.32306 -0.31510 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13239 0.85933 0.95779 0.88623 1.25904 1.13435 1.04682 0.50939 0.34909 0.27041 1.13253 0.85917 0.97510 0.85286 1.02483 1.11947 1.23350 0.38329 0.26475 0.41554 1.15921 0.83097 0.82131 0.74656 0.98583 0.96492 1.12164 0.11607 0.09901 0.38311 1.15918 0.83135 0.82113 0.74090 0.98799 0.99570 1.12424 0.27332 0.23350 0.42162 1.17447 0.81407 0.73979 0.45238 0.83330 0.79819 0.88792 0.00427 0.02339 0.00453 1.17431 0.81388 0.75762 0.32331 0.94091 0.81233 0.84485 -0.07800 -0.04285 0.16655 1.17425 0.81394 0.73832 0.41149 0.89060 0.89182 0.84528 -0.15871 -0.14682 0.17573 1.17430 0.81377 0.74661 0.50703 0.88486 0.92277 0.81799 -0.08944 -0.06366 0.19176 1.17434 0.81400 0.75202 0.55836 0.80401 0.97258 0.82608 0.12369 0.14123 0.26106 1.17424 0.81425 0.72346 0.72602 0.91654 0.87425 0.92189 0.20036 0.17344 0.21931 1.17425 0.81426 0.72465 0.70696 0.87985 0.92845 0.90058 0.16467 0.20912 0.19464 1.17425 0.81426 0.72481 0.70613 0.92237 0.92775 0.85871 0.22620 0.21581 0.12586 1.17426 0.81413 0.72030 0.69021 0.86556 0.93550 0.87639 0.12609 0.24612 0.14584 1.17433 0.81410 0.74879 0.50647 0.90575 0.92106 0.80686 0.13545 0.05026 0.24492 1.17438 0.81409 0.73605 0.58064 0.80721 0.87062 0.91117 0.02771 0.16280 0.11260 1.17436 0.81402 0.74869 0.55736 0.91626 0.91307 0.78824 0.17358 0.09331 0.24110 1.17440 0.81413 0.75045 0.54798 0.90990 0.90696 0.78896 0.10970 0.03246 0.24476 1.17439 0.81416 0.75131 0.52563 0.89153 0.92764 0.79063 -0.01032 0.15947 0.23057 1.17475 0.81384 0.81702 0.23200 0.69305 0.92028 0.78682 0.17678 0.10255 0.05668 0.51548 0.19305 0.51032 0.26219 0.51082 0.25999 0.51058 0.25710 0.50961 0.26209 0.51023 0.28004 0.51336 0.24982 0.51029 0.28008 0.50964 0.26275 0.51341 0.24985 0.51217 0.26994 0.51050 0.26208 0.51864 0.26297 0.51387 0.22298 0.51690 0.25562 0.51665 0.26596 0.51661 0.26425 0.49989 0.21272 0.49769 0.21674 0.47433 0.15543 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 O O N N 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 -0.404844 -0.261034 -0.228627 -0.588915 0.267690 0.287086 0.364097 0.094004 -0.427369 -0.743769 -0.697424 -0.696124 -0.594395 -0.307986 -0.197263 -0.419991 -0.279703 -0.255010 0.226237 0.291473 0.227491 0.229185 0.232314 0.228307 0.209721 0.236822 0.209634 0.227608 0.236739 0.217891 0.227416 0.218390 0.263144 0.227473 0.217398 0.219131 0.287395 0.285568 0.370237 0.00000 -5.06284565e-01 -3.56335822e-01 -6.93627686e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2868 -0.9057 -0.1763 1.5835 -107.7664 -103.8053 -114.1604 13.3551 -4.5235 -3.6688 0.8110 4.7721 -5.5830 13.3551 -4.5235 -3.6688 -4.3966 27.4888 -6.5275 5.7465 28.5754 -12.7218 23.8890 -18.2288 10.7127 -26.3028 -4249.1234 -2293.1325 -630.0027 10.5869 -188.0549 -53.7777 -42.1192 -10.1650 -89.2798 -1029.3463 -790.9032 -499.5527 -66.3451 1.0320 -86.4731 0 -842.4592096 3.828E-9 3.613E-5 0.6029443,3.547914,-4.1508583,9.9292072,-3.3630962,-2.7276295 C01 [X(C15H20N2O2)] -0.5062846 -0.3563358 -0.0693628 @ -0.000029207 0.000007307 0.000140537 0.000026310 -0.000210749 -0.000113678 -0.000007243 0.000000329 -0.000020363 -0.000068703 0.000012496 -0.000064888 -0.000000005 0.000005917 -0.000000295 -0.000004946 0.000003651 0.000003560 0.000003160 0.000009861 -0.000013969 -0.000000734 -0.000005534 0.000004103 -0.000003502 -0.000013943 0.000022508 0.000004150 0.000001758 -0.000005405 -0.000002400 0.000000326 -0.000008315 0.000000856 -0.000000418 -0.000005629 0.000009993 0.000012586 -0.000029267 0.000005274 -0.000004329 0.000009720 0.000014553 0.000164416 0.000037750 -0.000003323 0.000001164 0.000008450 -0.000000489 0.000003654 0.000001251 -0.000002947 -0.000001249 0.000001172 0.000058629 0.000066133 -0.000089977 0.000005396 -0.000001678 0.000001493 0.000001643 0.000000296 -0.000000398 0.000001164 0.000002893 -0.000002739 0.000003890 0.000001263 -0.000004711 0.000003085 -0.000000411 -0.000001010 0.000000066 0.000001241 -0.000002869 -0.000003870 -0.000007278 -0.000008172 0.000000160 -0.000002345 -0.000004453 -0.000001349 -0.000001487 -0.000001402 0.000000488 0.000007195 -0.000006520 -0.000005319 -0.000000175 -0.000002962 -0.000013444 0.000005821 -0.000004626 0.000000897 -0.000000701 0.000003871 -0.000004545 -0.000011090 -0.000014730 -0.000000116 -0.000000750 0.000003292 -0.000001527 -0.000000531 -0.000000061 -0.000001119 0.000000593 0.000002027 0.000014421 -0.000036775 0.000032888 0.000006155 0.000015064 0.000023688 -0.000005500 -0.000024523 0.000110127 240.17269999999985 AuxInfo=1/0/N:10,11,12,18,17,16,14,13,9,7,8,15,6,19,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,19.1/rA:39OO1NNCC3C3C3C3CCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s6s7;s3s7;s5;s5;s5;s7;s6;s4s13;s8;s14;s16s17;s1s2s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000191637 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:10,11,12,18,17,16,14,13,9,7,8,15,6,19,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,19.1/rA:39OO1NNCC3C3C3C3CCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s6s7;s3s7;s5;s5;s5;s7;s6;s4s13;s8;s14;s16s17;s1s2s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11390.inp" -scrdir="/scratch/" chk=000191637-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 000191637 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 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000067 0.107250 0.027623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.092361e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.0914849500 230 536 230 70 70 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 39 39 39 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 0 240.17269999999985 AuxInfo=1/0/N:10,11,12,18,17,16,14,13,9,7,8,15,6,19,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,19.1/rA:39OO1NNCC3C3C3C3CCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s6s7;s3s7;s5;s5;s5;s7;s6;s4s13;s8;s14;s16s17;s1s2s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319459 0.000000 4.905833 4.682129 0.000000 3.253072 3.076195 6.019004 0.000000 5.841818 5.523668 1.504454 7.325786 0.000000 5.152106 5.364140 1.411998 6.021158 2.606587 0.000000 3.841698 3.502255 2.307885 3.887967 3.756987 2.334769 0.000000 4.553830 4.777815 2.304344 4.802183 3.770578 1.444638 1.449163 0.000000 4.108429 3.457959 1.408213 4.828959 2.591742 2.276714 1.393373 2.274854 0.000000 5.880864 5.089271 2.499296 7.386364 1.548035 3.868268 4.252884 4.737901 2.869853 0.000000 7.277658 6.843678 2.495584 8.421727 1.553706 3.167715 4.629298 4.420177 3.625272 2.514458 0.000000 5.885081 6.078254 2.495146 7.930613 1.553873 3.164653 4.628751 4.416691 3.625577 2.515661 2.568568 0.000000 3.625953 3.003006 3.767563 2.553954 5.150501 3.802949 1.507994 2.646725 2.593000 5.385627 6.041906 6.021767 0.000000 6.219282 6.705974 2.582729 7.199511 3.258074 1.417836 3.681723 2.487790 3.674985 4.746309 3.405282 3.403126 5.084187 0.000000 2.434872 2.480614 4.606408 1.469899 5.924553 4.611591 2.570943 3.482165 3.499042 6.105675 7.052366 6.484858 1.563800 5.809781 0.000000 5.214513 5.764995 3.644869 5.062517 5.041329 2.478723 2.627137 1.419961 3.677533 6.122810 5.524087 5.522186 3.322210 2.875011 3.949963 0.000000 6.686349 7.408116 3.797354 7.341026 4.649653 2.426851 4.247217 2.823275 4.641655 6.107500 4.737009 4.735004 5.429795 1.409199 6.065991 2.458925 0.000000 6.252110 7.010817 4.213747 6.400792 5.386854 2.825247 3.846674 2.438228 4.649586 6.692975 5.645558 5.644192 4.711780 2.472783 5.278597 1.406730 1.425436 0.000000 1.395986 1.253309 4.508667 2.404706 5.559078 4.879391 3.062707 4.123251 3.399713 5.467048 6.890089 5.969618 2.532725 6.133085 1.533389 4.913208 6.655629 6.139663 0.000000 4.183431 3.008255 2.182831 4.953546 2.869545 3.307983 2.228070 3.336607 1.086266 2.528682 3.956306 3.954285 2.975305 4.669943 3.770051 4.717008 5.706694 5.732418 3.346209 0.000000 6.784512 6.029561 3.445535 8.453536 2.168259 4.731761 5.342313 5.736818 3.966639 1.103810 2.730790 2.730570 6.489056 5.408505 7.178294 7.089885 6.809217 7.540840 6.461156 3.608054 0.000000 6.203454 5.042685 2.786924 7.242120 2.210454 4.146975 4.163869 4.825185 2.821632 1.104508 2.759066 3.499199 5.151765 5.145642 6.063947 6.217661 6.446194 6.904451 5.547360 2.300132 1.783762 0.000000 5.061660 4.296296 2.786146 6.838768 2.211989 4.145684 4.160600 4.821909 2.818574 1.104494 3.499174 2.765018 5.131357 5.146383 5.599215 6.215861 6.446707 6.904194 4.737791 2.292078 1.784301 1.796894 0.000000 7.522474 6.794664 2.752687 8.272273 2.195022 3.466680 4.517588 4.478584 3.561183 2.743567 1.104490 3.525860 5.807461 3.908119 6.991891 5.593243 5.131457 5.858707 6.935028 3.796607 3.076907 2.525525 3.772362 0.000000 8.030769 7.568941 3.455892 9.373334 2.191881 4.194453 5.652633 5.488322 4.548910 2.751887 1.105079 2.802945 7.046065 4.301384 8.002541 6.591657 5.632058 6.644209 7.705410 4.721348 2.503678 3.093841 3.773183 1.792414 0.000000 7.589860 7.405208 2.771991 8.665391 2.219692 2.922083 4.796635 4.250876 4.050337 3.498356 1.101877 2.861298 6.262610 2.721345 7.273639 5.133433 3.950598 5.004243 7.279512 4.614964 3.754130 3.784337 4.384448 1.782777 1.786749 0.000000 6.783062 6.876528 3.455532 8.929642 2.192022 4.193572 5.651328 5.486087 4.547696 2.750085 2.805888 1.104948 7.027229 4.302886 7.502042 6.591315 5.633690 6.645453 6.886379 4.717065 2.500352 3.770140 3.095729 3.808542 2.586544 3.199030 0.000000 5.040342 5.417246 2.748657 7.397776 2.195234 3.456344 4.512397 4.466998 3.559091 2.748920 3.525942 1.104461 5.767937 3.898887 5.981823 5.583563 5.121655 5.849560 5.286730 3.792392 3.081845 3.777554 2.536753 4.365128 3.808254 3.874949 1.792757 0.000000 6.189128 6.666482 2.773208 8.165810 2.218751 2.920792 4.799374 4.250232 4.053152 3.498614 2.857200 1.101752 6.245763 2.719521 6.697094 5.134554 3.949630 5.005246 6.367518 4.615310 3.751992 4.382785 3.790939 3.873173 3.189297 2.710197 1.786876 1.782640 0.000000 4.475851 4.019343 4.433249 2.745984 5.878447 4.189125 2.163798 2.855519 3.424165 6.255891 6.585037 6.786087 1.107208 5.317142 2.164610 3.095723 5.414079 4.483334 3.468910 3.924751 7.355522 5.962389 6.114697 6.277377 7.640490 6.673352 7.814610 6.626863 6.886375 0.000000 4.047309 2.729206 4.121565 2.787241 5.341419 4.461427 2.160710 3.499112 2.778540 5.281897 6.199712 6.367673 1.106920 5.817519 2.168765 4.318546 6.308948 5.686875 2.734258 2.771788 6.362028 4.868604 5.013219 5.828508 7.142092 6.580014 7.287239 6.125825 6.750581 1.783421 0.000000 6.904243 7.360201 2.946990 8.148915 3.091063 2.206153 4.540409 3.493343 4.252942 4.639089 2.988393 2.986974 6.003996 1.093315 6.725470 3.967866 2.165546 3.454432 6.884254 5.129366 5.096057 5.153411 5.155541 3.706966 3.683927 2.155918 3.687150 3.699900 2.152651 6.316149 6.652965 0.000000 2.426991 3.314623 4.687343 2.096323 6.047428 4.411893 2.797029 3.250782 3.843719 6.462488 7.170813 6.412530 2.198404 5.427140 1.102713 3.430251 5.501470 4.642762 2.143526 4.340631 7.515816 6.562567 5.985276 7.234669 8.139033 7.247154 7.473855 5.897172 6.457831 2.542195 3.086828 6.378395 0.000000 5.218563 5.760706 4.493243 4.476630 5.953667 3.476842 2.957336 2.189158 4.233305 6.899072 6.488594 6.488499 3.126456 3.971607 3.616589 1.096611 3.455162 2.178173 4.839216 5.178721 7.917515 6.906802 6.905479 6.462006 7.572259 6.159295 7.573000 6.455477 6.162792 2.613588 4.153080 5.064385 3.068498 0.000000 7.635610 8.464196 4.724952 8.371391 5.376769 3.420626 5.341409 3.919102 5.678856 6.892788 5.291297 5.289315 6.517732 2.165546 7.115298 3.444560 1.095915 2.183526 7.693190 6.727258 7.487737 7.285898 7.287051 5.761437 6.066972 4.366468 6.069317 5.751826 4.364717 6.462963 7.401970 2.477586 6.492490 4.351470 0.000000 6.960829 7.848248 5.308396 6.885437 6.472595 3.920739 4.779185 3.435573 5.690211 7.788659 6.674470 6.673964 5.449868 3.454668 5.912272 2.173864 2.183063 1.095731 6.899697 6.765534 8.630867 7.988668 7.988952 6.871254 7.655752 5.968256 7.657922 6.863339 5.970280 5.059719 6.456892 4.341645 5.183668 2.511836 2.501653 0.000000 3.925707 4.075487 6.616473 1.018815 7.997048 6.421029 4.409819 5.097918 5.515941 8.193906 9.027377 8.571577 3.094239 7.486636 2.132782 5.074688 7.437090 6.352403 3.288654 5.773119 9.275055 8.059016 7.698927 8.879855 10.021436 9.168466 9.608462 8.071494 8.698779 2.942255 3.491340 8.492524 2.340768 4.312180 8.419174 6.681081 0.000000 3.848351 3.026493 6.328784 1.021365 7.571843 6.490931 4.219552 5.316570 5.024918 7.459779 8.623998 8.313637 2.785322 7.751364 2.124315 5.706009 7.988714 7.088786 2.771540 4.969354 8.513703 7.186362 6.920763 8.367397 9.549751 8.960917 9.266107 7.812327 8.649798 2.994166 2.607248 8.672900 2.993902 5.144855 9.047170 7.618488 1.723412 0.000000 0.996722 2.391916 5.237113 4.018438 5.953823 5.678021 4.497170 5.270786 4.488365 5.801309 7.458661 5.891171 4.378437 6.742184 3.298360 6.055843 7.341938 7.045214 1.963054 4.374516 6.605368 6.190098 4.861911 7.750462 8.104272 7.869144 6.676557 4.948628 6.315032 5.312937 4.635092 7.312498 3.413347 6.144809 8.267934 7.802513 4.764050 4.464932 0.000000 C15H20N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:10,11,12,18,17,16,14,13,9,7,8,15,6,19,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,19.1/rA:39OO1NNCC3C3C3C3CCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s6s7;s3s7;s5;s5;s5;s7;s6;s4s13;s8;s14;s16s17;s1s2s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4925555 0.2767190 0.2046766 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= 11935 NPrTT= 60490 LenC2= 10816 LenP2D= 34935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.36D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.028967516121 -842.052639433524 -0.023671917403 -842.324426946744 -0.271787513220 -842.028271603004 0.296155343740 -842.426293608977 -0.398022005973 -842.454775262326 -0.028481653349 -842.458897933575 -0.004122671249 -842.459143802087 -0.000245868512 -842.459151483988 -0.000007681901 -842.459145831297 0.000005652691 -842.459145514377 0.000000316920 -842.459146496340 -0.000000981963 -842.459146639010 -0.000000142670 -842.459146685553 -0.000000046543 -842.459146692695 -0.000000007142 -842.459146692893 -0.000000000197 -842.459146692938 -0.000000000045 -842.459146692930 0.000000000008 -842.459146693 18 8.382652806546e+02 -4.867108404959e+03 1.734292492661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037380. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.35D+02 9.10D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.23D+02 2.44D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.78D-01 6.18D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.14D-04 8.50D-04. 69 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.88D-08 1.23D-05. 8 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.79D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.75D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.802 3.693 213.729 -19.369 10.820 128.862 339.042 6.766 420.796 -52.716 46.559 225.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3286.100S 2017-12-12T05:25:22.000+01:00 -18.80538 -18.76006 -14.03665 -13.98119 -10.02864 -9.96394 -9.94534 -9.92694 -9.91721 -9.89800 -9.89768 -9.89658 -9.89424 -9.89393 -9.89320 -9.89130 -9.89120 -9.89011 -9.88989 -1.01063 -0.92946 -0.89183 -0.81254 -0.76926 -0.74161 -0.70967 -0.67121 -0.65703 -0.64260 -0.62864 -0.62662 -0.60571 -0.55635 -0.54023 -0.53053 -0.50042 -0.49319 -0.47770 -0.44782 -0.43441 -0.42702 -0.41469 -0.41089 -0.41016 -0.39940 -0.39918 -0.39408 -0.37342 -0.37061 -0.36754 -0.35544 -0.35162 -0.34518 -0.34220 -0.33489 -0.33096 -0.32947 -0.32306 -0.31510 -0.30751 -0.30497 -0.29340 -0.28206 -0.27857 -0.26893 -0.23451 -0.23034 -0.19176 -0.18758 -0.16521 -0.04549 -0.03743 -0.00515 0.02851 0.04415 0.06488 0.07106 0.08783 0.09348 0.10161 0.10677 0.11145 0.11630 0.11899 0.12624 0.13091 0.13755 0.14110 0.14767 0.14960 0.15257 0.16062 0.16379 0.16652 0.16925 0.17138 0.18012 0.18711 0.19719 0.19953 0.20619 0.21503 0.21931 0.22514 0.22775 0.23089 0.23221 0.24741 0.25993 0.26576 0.27180 0.27761 0.28246 0.28752 0.28956 0.30037 0.31317 0.31568 0.31867 0.33875 0.34236 0.35304 0.35974 0.36555 0.37129 0.37298 0.37963 0.38220 0.38650 0.39577 0.39757 0.40577 0.40907 0.42176 0.42283 0.43321 0.44089 0.44580 0.45321 0.46014 0.47519 0.47904 0.48122 0.49871 0.50116 0.50499 0.51498 0.52254 0.54285 0.55937 0.57394 0.58148 0.59098 0.60087 0.61331 0.61834 0.62977 0.63973 0.64314 0.67482 0.68846 0.71502 0.72011 0.76119 0.76491 0.77572 0.79736 0.82108 0.83558 0.83809 0.84806 0.87305 0.90327 0.93376 0.94658 0.95133 0.95419 0.95965 0.96857 0.97674 0.99341 0.99981 1.01122 1.02799 1.03183 1.05968 1.08070 1.08919 1.11020 1.12432 1.12867 1.14488 1.14721 1.16077 1.18061 1.18699 1.19488 1.23560 1.24803 1.25341 1.27068 1.28497 1.31891 1.32565 1.35217 1.39632 1.47647 1.48873 1.60360 1.65118 1.71192 22.31970 22.41873 22.50203 22.53327 22.59164 22.60340 22.62153 22.62984 22.63596 22.64393 22.67113 22.69906 22.70697 22.78108 22.82588 31.47188 31.56241 41.46545 41.54412 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 O O N N 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 -0.404838 -0.261065 -0.228597 -0.588913 0.267773 0.287141 0.364209 0.094024 -0.427396 -0.743674 -0.697392 -0.696067 -0.594180 -0.308022 -0.197342 -0.420070 -0.279716 -0.254979 0.226233 0.291424 0.227438 0.229146 0.232305 0.228254 0.209663 0.236810 0.209615 0.227582 0.236705 0.217866 0.227339 0.218376 0.263156 0.227504 0.217379 0.219115 0.287398 0.285566 0.370228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.034610 -0.261065 -0.228597 -0.015950 0.267773 0.287141 0.364209 0.094024 -0.135972 -0.054784 -0.022664 -0.022165 -0.148975 -0.089646 0.065814 -0.192566 -0.062338 -0.035864 0.226233 0.00000 -5.52307845e-01 -2.85408319e-01 -4.03724366e-02 2.00801945e+02 3.69291245e+00 2.13729297e+02 -1.93693086e+01 1.08200037e+01 1.28861603e+02 -24.4329 -11.8854 -8.8514 -0.0007 -0.0006 0.0001 2.5734 16.6251 40.0072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.9681 15.0882 39.9220 47.8220 73.8493 86.3373 138.5414 156.4881 157.1401 168.4392 206.3063 215.7392 227.6332 237.1164 260.7596 274.2765 294.3551 313.3558 323.3063 349.9958 379.0515 397.0457 417.4910 431.8424 450.5999 482.8632 530.7562 537.9669 572.7064 585.1670 591.8024 602.4663 610.1685 647.6000 717.7387 744.4473 751.7649 756.9749 764.1857 777.8653 809.2122 817.0043 847.5954 910.2523 921.1195 926.6613 940.0507 950.7570 966.3180 973.1078 1005.5103 1019.4788 1027.0326 1031.2781 1066.6376 1071.7304 1094.9625 1119.5958 1137.5891 1167.4320 1179.8901 1189.7028 1217.3734 1226.7717 1229.2768 1248.4321 1257.4282 1295.4732 1311.2320 1320.3373 1339.3181 1376.3741 1379.9539 1382.7635 1393.8058 1403.3786 1413.2172 1454.5503 1454.9095 1457.7451 1467.2505 1470.8738 1473.4137 1478.2929 1485.9875 1499.7344 1557.3224 1578.4506 1614.7265 1620.0778 1661.2640 2985.0425 2987.6425 2990.9275 2995.8153 3041.7774 3069.3001 3083.2402 3085.9339 3088.7575 3094.7365 3103.3090 3107.7078 3117.0738 3130.2229 3150.3019 3166.3076 3244.8080 3492.8139 3509.0890 3651.5298 5.0683 5.5586 5.7082 3.4558 3.3907 3.4868 3.4386 1.3122 1.2488 2.5319 3.3365 1.1550 3.5648 2.9698 3.2416 2.6236 2.9803 1.4787 1.7050 2.8473 3.1242 2.5492 1.7857 2.8711 3.0178 2.8287 3.3072 3.4265 4.1266 3.6784 4.0172 2.3283 1.9740 3.0567 4.6402 1.3350 4.2163 4.0748 4.1282 3.2092 2.7220 1.5379 1.4728 1.7033 1.6545 1.3754 1.7062 1.2037 1.2929 4.3800 5.0349 2.1047 1.5059 1.3904 2.1918 2.1528 2.7174 1.8517 1.6306 1.2068 1.5599 1.3909 2.3400 2.2849 3.0287 1.9546 1.7377 1.4165 2.2852 1.4804 2.3319 2.8679 1.2025 1.2152 1.7715 1.9351 1.7889 1.0576 1.4283 2.0832 1.0513 1.1364 1.5320 1.5419 1.0537 1.0641 6.2015 6.8104 1.2674 7.0761 4.1259 1.0596 1.0357 1.0360 1.0369 1.0999 1.0893 1.1006 1.0999 1.1004 1.0989 1.0988 1.0981 1.0860 1.0892 1.0948 1.0977 1.0970 1.0636 1.0444 1.1009 0.0016 0.0007 0.0054 0.0047 0.0109 0.0153 0.0389 0.0189 0.0182 0.0423 0.0837 0.0317 0.1088 0.0984 0.1299 0.1163 0.1521 0.0855 0.1050 0.2055 0.2645 0.2368 0.1834 0.3155 0.3610 0.3886 0.5489 0.5843 0.7974 0.7421 0.8289 0.4979 0.4330 0.7553 1.4084 0.4359 1.4039 1.3757 1.4204 1.1441 1.0502 0.6048 0.6234 0.8315 0.8271 0.6959 0.8884 0.6411 0.7113 2.4437 2.9993 1.2888 0.9359 0.8712 1.4692 1.4569 1.9196 1.3676 1.2433 0.9691 1.2794 1.1599 2.0432 2.0260 2.6966 1.7949 1.6188 1.4006 2.3150 1.5205 2.4645 3.2010 1.3491 1.3690 2.0276 2.2455 2.1050 1.3184 1.7813 2.6082 1.3335 1.4486 1.9595 1.9854 1.3709 1.4101 8.8614 9.9973 1.9469 10.9424 6.7087 5.5625 5.4469 5.4602 5.4829 5.9962 6.0461 6.1644 6.1714 6.1853 6.2008 6.2347 6.2487 6.2171 6.2877 6.4015 6.4841 6.8048 7.6451 7.5769 8.6489 9.5162 0.8174 4.0529 2.0640 2.2255 0.5612 0.6416 44.7709 7.6993 4.8317 4.9781 0.4170 1.0740 23.3173 1.2225 7.5837 2.0041 1.2346 0.7817 4.6466 1.9199 5.2066 114.9434 2.7833 33.5588 137.1608 3.8030 1.8135 22.7522 8.1090 1.5778 88.5594 55.5557 27.6006 51.4276 103.3298 5.6945 3.5125 2.6959 8.7628 0.5494 8.0476 1.4237 0.7530 3.4682 1.9919 3.2182 0.0643 0.0912 2.5579 106.5599 11.8839 5.9341 0.1037 138.0507 22.9466 40.8315 3.1802 11.1739 1.8383 8.5071 4.8660 38.8889 115.5834 19.3936 15.6999 14.0317 6.5888 37.6936 6.4110 32.8695 11.9441 29.0521 23.3706 14.5182 48.9795 4.2813 1.0674 17.1272 29.8555 0.4337 1.3186 7.0648 10.6232 8.8738 15.7838 5.1883 1.0852 87.3985 4.2922 125.5465 41.0911 14.9974 26.0915 24.3224 6.3689 14.2929 1.4682 3.7649 33.7204 80.2730 7.7983 43.3266 5.3452 11.4689 42.1654 25.6513 0.6906 12.3027 8.5674 10.5449 8 8 7 7 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 0.40 -0.13 0.01 -0.21 -0.03 -0.07 -0.01 0.01 0.01 -0.03 0.03 0.05 0.00 0.01 0.00 -0.03 0.02 -0.01 0.00 0.02 0.04 -0.02 0.02 0.00 0.01 0.02 0.05 0.03 0.00 0.05 0.02 -0.03 -0.04 -0.04 0.03 -0.01 0.00 0.04 0.05 -0.04 0.02 -0.05 -0.01 -0.02 0.05 -0.04 0.03 -0.02 -0.06 0.02 -0.07 -0.06 0.03 -0.06 0.02 -0.06 -0.02 0.03 0.02 0.08 0.03 0.00 0.04 0.06 -0.01 0.05 0.02 0.03 0.08 0.05 -0.04 -0.03 0.03 -0.03 -0.05 0.00 -0.03 -0.07 -0.04 0.02 -0.01 -0.06 0.05 0.02 -0.07 0.03 -0.04 0.01 0.05 0.09 -0.01 0.06 0.02 -0.05 0.01 -0.07 -0.02 -0.07 0.09 -0.04 0.03 -0.01 -0.08 0.02 -0.10 -0.07 0.03 -0.07 0.13 -0.05 0.50 -0.02 0.26 -0.11 0.47 -0.15 -0.04 0.23 0.24 0.09 -0.07 0.04 0.19 -0.04 -0.03 -0.04 -0.03 0.05 -0.09 -0.07 0.00 -0.07 0.01 -0.04 0.00 -0.02 -0.08 -0.04 0.02 -0.07 0.00 -0.05 -0.06 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