Gaussian 09 GINC-KIMIK2020 CBGUSER 000030382 EM64L-G09RevD.01 1-May-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 194.16719999999992 1 1 AuxInfo=1/0/N:8,9,10,16,14,15,5,6,12,13,3,4,7,11,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,16.4/rA:40N4CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s1;s1;s1;s7;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24929.inp" -scrdir="/scratch/" chk=000030382.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030382 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 8 9 10 3 4 7 5 17 18 6 19 20 6 21 22 23 24 11 25 26 27 28 29 30 31 32 33 34 35 12 13 14 36 15 37 16 38 16 39 40 1.4852 1.5307 1.5308 1.5308 1.5267 1.5266 1.5282 1.528 1.0959 1.0884 1.5279 1.0905 1.0945 1.5308 1.0847 1.0997 1.0996 1.0845 1.5064 1.0949 1.0949 1.0917 1.0927 1.0959 1.0976 1.0858 1.0922 1.0909 1.0919 1.096 1.3875 1.3875 1.3949 1.0862 1.395 1.0863 1.3948 1.086 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 9 1 1 1 3 3 4 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 6 6 21 4 4 4 5 5 23 2 2 2 11 11 25 1 1 1 27 27 28 1 1 1 30 30 31 1 1 1 33 33 34 7 7 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 10 9 10 10 3 4 7 4 7 7 5 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 12 13 13 14 36 36 15 37 37 16 38 38 16 39 39 15 40 40 110.3933 110.3754 110.3895 108.5448 108.5351 108.5434 109.9334 109.9174 108.0768 102.6639 113.0818 113.0871 104.2307 112.8399 117.5738 109.9154 106.6401 105.4 104.2262 116.0527 113.948 105.3718 110.7763 106.15 106.2262 117.0499 107.6672 114.9757 108.0745 102.3101 106.2002 107.8817 117.1319 108.2896 114.4767 102.3958 111.8566 113.1972 113.0441 105.7462 106.4961 105.9323 110.4208 110.3624 107.3921 112.1359 108.8484 107.5108 106.6052 113.9492 110.6728 106.5787 105.5458 112.8405 110.8612 110.1945 107.4558 111.9831 107.6058 108.573 119.4579 119.4758 121.0664 119.472 121.4795 119.0384 119.4622 121.4566 119.0683 119.9963 120.0064 119.9969 120.0002 120.004 119.9953 120.003 119.9989 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 25 25 26 26 7 7 13 13 7 7 12 12 11 11 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 4 7 3 4 7 3 4 7 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 11 25 26 11 25 26 11 25 26 6 21 22 6 21 22 6 21 22 5 23 24 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 12 13 12 13 12 13 14 36 14 36 15 37 15 37 16 38 16 38 16 39 16 39 15 40 15 40 14 40 14 40 179.999 67.6998 -56.1488 59.9966 -52.3025 -176.1511 -60.0016 -172.3007 63.8507 -49.7455 74.7997 -168.2915 71.3528 -164.102 -47.1932 -170.8551 -46.3099 70.5989 -170.7151 -53.4407 74.9895 68.1755 -174.55 -46.1199 -49.6114 67.6631 -163.9068 -66.0261 58.5155 176.642 55.0858 179.6274 -62.2461 172.8788 -62.5796 55.5469 -155.8315 84.9508 -38.0749 -38.9018 -158.1194 78.8548 83.2821 -35.9355 -158.9613 155.9044 40.5422 -83.2308 38.9632 -76.399 159.828 -83.2171 161.4207 37.6477 178.0718 58.7307 -61.7228 -59.9946 -179.3357 60.2109 56.155 -63.1861 176.3605 24.0599 -105.9086 139.6427 145.2447 15.2762 -99.1725 -100.9847 129.0468 14.598 -24.2108 -140.1311 105.1114 98.4457 -17.4745 -132.2321 -147.1711 96.9086 -17.849 0.0919 115.7364 -130.7558 131.2432 -113.1123 0.3954 -115.2148 0.4297 113.9374 -89.9809 89.9979 33.6644 -146.3569 146.0567 -33.9645 179.9893 -1.1816 0.0109 178.84 -179.9848 1.3335 -0.0064 -178.6881 -0.0063 179.7512 -178.8641 0.8934 -0.0028 -179.7291 178.7106 -1.0157 -0.0027 179.9087 -179.7602 0.1512 0.0073 -179.9042 179.7336 -0.1778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9936 LenP2D= 33376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.43D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00200 0.00277 0.00323 0.00400 0.00520 0.00747 0.01108 0.01663 0.02057 0.02153 0.02157 0.02158 0.02161 0.02167 0.02176 0.02217 0.02222 0.02484 0.03993 0.04081 0.04363 0.04614 0.04800 0.04979 0.05022 0.05286 0.05376 0.05574 0.05592 0.05613 0.05640 0.05687 0.05817 0.05828 0.05865 0.05924 0.06527 0.07020 0.07170 0.07380 0.07470 0.07643 0.08281 0.09457 0.09724 0.10793 0.11651 0.12854 0.13721 0.15475 0.15768 0.15926 0.15945 0.15989 0.15994 0.15997 0.15999 0.16000 0.16018 0.16030 0.16061 0.16121 0.16288 0.16869 0.17836 0.21034 0.21759 0.21999 0.22004 0.23377 0.25055 0.26158 0.27738 0.28319 0.28812 0.29102 0.29222 0.29594 0.29807 0.30395 0.31228 0.32639 0.33720 0.33835 0.33997 0.34126 0.34148 0.34196 0.34341 0.34372 0.34491 0.34566 0.34621 0.34664 0.34888 0.35058 0.35243 0.35259 0.35269 0.35277 0.35281 0.35348 0.35443 0.35575 0.35605 0.39649 0.42319 0.42940 0.46482 0.46689 0.47554 0.47906 0.51148 RFO step: Lambda=-4.60334593D-07. 1 2 3 0.00175470 0.00000134 0.00000000 0.00000296 0.00000284 0.00000284 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 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 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 3.10251 2.88987 2.89646 2.89198 2.94605 2.94587 2.96654 2.94676 2.08392 2.08897 2.94171 2.08367 2.08649 2.95262 2.08109 2.08460 2.08414 2.07934 2.89072 2.08673 2.08964 2.07798 2.07436 2.08193 2.08153 2.07484 2.07464 2.07392 2.07581 2.08183 2.68095 2.68105 2.66957 2.07418 2.66963 2.07402 2.67196 2.06925 2.67192 2.06927 2.06885 1.94104 1.96221 1.93155 1.86231 1.89243 1.87081 1.90780 1.92789 1.86657 1.82864 1.97844 1.95501 1.85229 1.95109 1.94211 1.95323 1.90277 1.86318 1.83755 1.94302 1.95781 1.89385 1.95612 1.87557 1.86810 1.92828 1.92517 1.92276 1.94772 1.87255 1.86092 1.92899 1.92653 1.95463 1.92018 1.87333 2.02994 1.89238 1.90852 1.87506 1.87437 1.87817 1.90519 1.92199 1.89136 1.92475 1.91374 1.90649 1.88583 1.92726 1.91980 1.90912 1.90130 1.91999 1.92188 1.91142 1.89360 1.91737 1.90679 1.91259 2.10062 2.11026 2.07011 2.10826 2.09198 2.08281 2.10764 2.09530 2.07995 2.09578 2.09189 2.09544 2.09635 2.09193 2.09480 2.08785 2.09754 2.09762 -3.02374 1.25619 -0.87547 1.17231 -0.83094 -2.96260 -0.91909 -2.92234 1.22918 -0.87401 1.24139 -2.95740 1.27164 -2.89615 -0.81175 -3.00155 -0.88616 1.19824 -2.86676 -0.77944 1.34291 1.28406 -2.91181 -0.78946 -0.74044 1.34687 -2.81396 -0.94194 1.16824 -3.02800 1.19141 -2.98160 -0.89465 -3.08734 -0.97716 1.10978 -2.56291 1.58622 -0.49525 -0.49664 -2.63070 1.57102 1.64000 -0.49406 -2.57553 2.61559 0.56681 -1.53567 0.56300 -1.48579 2.69492 -1.58881 2.64560 0.54311 -3.03785 1.13124 -0.91192 -0.93406 -3.04816 1.19186 1.13078 -0.98332 -3.02648 0.24125 -1.85238 2.36337 2.37395 0.28032 -1.78711 -1.85222 2.33733 0.26990 -0.41509 -2.54337 1.67013 1.66674 -0.46154 -2.53123 -2.54810 1.60681 -0.46288 0.10775 2.21973 -1.98158 2.20491 -1.96629 0.11559 -2.00010 0.11188 2.19375 -1.65516 1.55856 0.46812 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0.00207 -0.00186 -0.00184 -0.00164 -0.00161 -0.00139 -0.00137 -0.00011 -0.00035 -0.00013 -0.00037 0.00019 0.00046 0.00021 0.00048 -0.00008 -0.00005 0.00016 0.00019 -0.00008 -0.00001 -0.00035 -0.00028 0.00022 0.00021 0.00018 0.00018 -0.00013 -0.00013 -0.00020 -0.00020 -0.00141 0.00010 0.00010 -0.00004 0.00014 0.00015 0.00056 0.00009 0.00000 -0.00005 -0.00011 0.00000 0.00004 -0.00002 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00009 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00006 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00019 -0.00011 0.00011 -0.00030 0.00011 -0.00005 0.00045 0.00002 -0.00076 0.00021 0.00008 -0.00031 0.00019 -0.00023 0.00037 -0.00007 0.00007 -0.00018 0.00018 0.00002 -0.00010 0.00000 0.00008 -0.00003 -0.00010 0.00001 -0.00010 0.00013 -0.00003 0.00010 -0.00007 0.00009 -0.00012 0.00003 -0.00022 0.00024 -0.00054 0.00048 -0.00013 0.00021 -0.00006 0.00005 0.00008 -0.00008 0.00006 -0.00004 -0.00008 -0.00003 -0.00006 0.00013 0.00011 -0.00008 0.00003 -0.00010 0.00000 0.00002 -0.00007 0.00013 0.00020 -0.00005 -0.00014 0.00007 0.00001 -0.00009 0.00008 -0.00002 -0.00006 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00018 -0.00025 -0.00076 -0.00011 -0.00017 -0.00068 0.00013 0.00006 -0.00045 -0.00011 -0.00021 -0.00019 -0.00010 -0.00021 -0.00019 -0.00045 -0.00056 -0.00054 0.00123 0.00133 0.00118 0.00120 0.00130 0.00115 0.00127 0.00137 0.00122 -0.00013 -0.00016 -0.00006 0.00014 0.00011 0.00021 -0.00008 -0.00011 -0.00001 0.00076 0.00119 0.00136 0.00077 0.00120 0.00137 0.00060 0.00103 0.00120 -0.00009 -0.00006 -0.00006 -0.00021 -0.00018 -0.00018 0.00058 0.00061 0.00061 0.00151 0.00085 0.00075 0.00150 0.00083 0.00074 0.00115 0.00049 0.00040 -0.00098 -0.00103 -0.00111 -0.00146 -0.00150 -0.00159 -0.00145 -0.00150 -0.00158 -0.00041 -0.00056 -0.00062 -0.00057 -0.00072 -0.00078 -0.00061 -0.00076 -0.00082 0.00086 0.00102 0.00103 0.00088 0.00104 0.00105 0.00099 0.00115 0.00116 -0.00179 -0.00201 -0.00125 -0.00147 -0.00083 -0.00105 -0.00035 -0.00074 -0.00013 -0.00052 0.00045 0.00062 0.00022 0.00039 -0.00008 -0.00006 0.00030 0.00033 -0.00009 -0.00004 -0.00026 -0.00021 0.00021 0.00014 0.00019 0.00011 -0.00013 -0.00005 -0.00018 -0.00010 3.10110 2.88997 2.89656 2.89194 2.94619 2.94602 2.96710 2.94685 2.08392 2.08892 2.94160 2.08368 2.08654 2.95260 2.08114 2.08457 2.08411 2.07930 2.89067 2.08670 2.08955 2.07795 2.07436 2.08191 2.08151 2.07484 2.07464 2.07390 2.07582 2.08182 2.68099 2.68111 2.66956 2.07417 2.66964 2.07404 2.67197 2.06925 2.67192 2.06927 2.06886 1.94110 1.96224 1.93173 1.86220 1.89255 1.87051 1.90791 1.92784 1.86702 1.82866 1.97768 1.95522 1.85236 1.95077 1.94230 1.95299 1.90314 1.86311 1.83762 1.94284 1.95798 1.89387 1.95602 1.87558 1.86818 1.92825 1.92508 1.92278 1.94762 1.87268 1.86088 1.92909 1.92645 1.95472 1.92006 1.87336 2.02973 1.89262 1.90798 1.87554 1.87424 1.87838 1.90513 1.92204 1.89143 1.92467 1.91380 1.90645 1.88576 1.92723 1.91975 1.90925 1.90141 1.91991 1.92191 1.91132 1.89360 1.91738 1.90672 1.91272 2.10083 2.11021 2.06997 2.10833 2.09199 2.08272 2.10772 2.09528 2.07989 2.09579 2.09188 2.09543 2.09634 2.09191 2.09481 2.08781 2.09755 2.09765 -3.02392 1.25595 -0.87623 1.17220 -0.83111 -2.96329 -0.91896 -2.92228 1.22874 -0.87411 1.24118 -2.95759 1.27154 -2.89635 -0.81194 -3.00201 -0.88672 1.19770 -2.86553 -0.77811 1.34409 1.28526 -2.91051 -0.78830 -0.73917 1.34824 -2.81274 -0.94207 1.16808 -3.02805 1.19155 -2.98149 -0.89444 -3.08743 -0.97728 1.10977 -2.56214 1.58740 -0.49389 -0.49587 -2.62950 1.57238 1.64061 -0.49303 -2.57433 2.61551 0.56675 -1.53574 0.56279 -1.48597 2.69473 -1.58823 2.64620 0.54372 -3.03633 1.13208 -0.91116 -0.93256 -3.04733 1.19261 1.13193 -0.98283 -3.02608 0.24027 -1.85341 2.36226 2.37249 0.27881 -1.78870 -1.85367 2.33583 0.26832 -0.41550 -2.54393 1.66951 1.66617 -0.46226 -2.53201 -2.54871 1.60605 -0.46370 0.10861 2.22075 -1.98054 2.20579 -1.96525 0.11664 -1.99912 0.11303 2.19492 -1.65695 1.55655 0.46687 -2.60281 2.48334 -0.58634 -3.09858 0.02450 -0.02726 3.09582 3.09957 -0.01558 0.02864 -3.08651 0.00729 3.13490 -3.11588 0.01172 -0.01006 -3.13535 3.10531 -0.01997 0.01180 3.13370 -3.11577 0.00612 -0.01043 -3.13232 3.11483 -0.00707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000029 0.006755 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.983199e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 8 9 10 3 4 7 5 17 18 6 19 20 6 21 22 23 24 11 25 26 27 28 29 30 31 32 33 34 35 12 13 14 36 15 37 16 38 16 39 40 1.6418 1.5293 1.5327 1.5304 1.559 1.5589 1.5698 1.5594 1.1028 1.1054 1.5567 1.1026 1.1041 1.5625 1.1013 1.1031 1.1029 1.1003 1.5297 1.1042 1.1058 1.0996 1.0977 1.1017 1.1015 1.098 1.0979 1.0975 1.0985 1.1017 1.4187 1.4188 1.4127 1.0976 1.4127 1.0975 1.4139 1.095 1.4139 1.095 1.0948 -DE/DX = -0.0003|-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 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 2 2 2 8 8 9 1 1 1 3 3 4 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 6 6 21 4 4 4 5 5 23 2 2 2 11 11 25 1 1 1 27 27 28 1 1 1 30 30 31 1 1 1 33 33 34 7 7 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 10 9 10 10 3 4 7 4 7 7 5 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 12 13 13 14 36 36 15 37 37 16 38 38 16 39 39 15 40 40 111.2132 112.4261 110.6696 106.7023 108.4284 107.1896 109.3087 110.4601 106.9468 104.7731 113.3563 112.0141 106.1282 111.7891 111.2745 111.9117 109.0206 106.7523 105.2841 111.3269 112.1741 108.5098 112.0775 107.4623 107.0344 110.4822 110.3043 110.1662 111.596 107.289 106.6226 110.5228 110.3819 111.992 110.0182 107.3338 116.3072 108.4254 109.3501 107.4331 107.3936 107.6111 109.1593 110.122 108.3667 110.2798 109.6494 109.2339 108.0504 110.4238 109.9965 109.3845 108.9365 110.0072 110.1156 109.5165 108.4953 109.857 109.2511 109.5832 120.3567 120.9091 118.6085 120.7942 119.8616 119.3362 120.7588 120.0519 119.1724 120.0791 119.8564 120.0596 120.1118 119.8586 120.023 119.6252 120.1805 120.1848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 25 25 26 26 7 7 13 13 7 7 12 12 11 11 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 4 7 3 4 7 3 4 7 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 11 25 26 11 25 26 11 25 26 6 21 22 6 21 22 6 21 22 5 23 24 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 12 13 12 13 12 13 14 36 14 36 15 37 15 37 16 38 16 38 16 39 16 39 15 40 15 40 14 40 14 -173.2475 71.9746 -50.1607 67.1686 -47.6093 -169.7446 -52.6599 -167.4378 70.4269 -50.0768 71.1266 -169.4465 72.8597 -165.9369 -46.51 -171.9763 -50.7729 68.654 -164.2531 -44.6588 76.9433 73.571 -166.8346 -45.2326 -42.4244 77.17 -161.228 -53.969 66.9353 -173.4914 68.2626 -170.8331 -51.2598 -176.8917 -55.9874 63.5859 -146.8437 90.8836 -28.3759 -28.4552 -150.728 90.0126 93.9652 -28.3075 -147.5669 149.8624 32.4758 -87.9876 32.2574 -85.1292 154.4073 -91.0319 151.5815 31.118 -174.0557 64.8153 -52.249 -53.5179 -174.6469 68.2888 64.7888 -56.3402 -173.4045 13.8228 -106.1336 135.4112 136.0175 16.0611 -102.394 -106.1244 133.9192 15.4641 -23.7828 -145.7241 95.6911 95.4971 -26.4441 -145.0289 -145.9952 92.0635 -26.5212 6.1736 127.1813 -113.536 126.3322 -112.6601 6.6226 -114.5976 6.4101 125.6928 -94.8336 89.2991 26.8216 -149.0457 142.3326 -33.5346 -177.5158 1.4458 -1.5545 177.4071 177.5664 -0.928 1.6284 -176.866 0.4227 179.6199 -178.5443 0.6529 -0.5712 -179.6398 177.9363 -1.1323 0.664 179.5397 -178.5316 0.3442 -0.5905 -179.4661 178.4766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:8,9,10,16,14,15,5,6,12,13,3,4,7,11,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,16.4/rA:40N4CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s1;s1;s1;s7;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485167 0.000000 2.466301 1.526716 0.000000 2.465993 1.526636 2.383993 0.000000 3.703753 2.410899 1.527960 2.445979 0.000000 3.703757 2.410734 2.446425 1.527925 1.530751 0.000000 2.439220 1.528246 2.548693 2.548703 3.152830 3.152001 0.000000 1.530655 2.476475 3.831899 3.000048 4.847845 4.455538 2.839137 0.000000 1.530841 2.476360 2.916203 2.836033 4.034503 3.998343 3.813432 2.485329 0.000000 1.530776 2.476518 2.916497 3.826895 4.392497 4.820351 2.923287 2.485127 2.485406 0.000000 3.794125 2.513705 3.030910 2.993903 2.911614 2.885676 1.506357 4.223468 4.986514 4.311488 0.000000 4.588919 3.327888 4.036722 3.195949 3.576619 2.979852 2.499990 4.708025 5.669192 5.387873 1.387490 0.000000 4.614256 3.328277 3.228153 3.981577 2.956614 3.495900 2.500218 5.317458 5.731470 4.812116 1.387491 2.416012 0.000000 5.901689 4.551293 4.973735 4.295212 4.169945 3.652436 3.781898 6.096696 6.902854 6.654446 2.403210 1.394927 2.789899 0.000000 5.921367 4.551509 4.343161 4.907842 3.651958 4.084253 3.781998 6.578695 6.954036 6.197461 2.403114 2.789707 1.394952 2.416025 0.000000 6.467720 5.053159 5.101146 5.038321 4.202448 4.152200 4.281234 6.908371 7.467134 6.997901 2.774877 2.415907 2.416144 1.394775 1.394968 0.000000 2.960602 2.197913 1.095926 3.355616 2.162524 3.336870 2.684422 4.320424 3.624287 2.852431 3.111226 4.347013 2.934366 5.209551 4.105198 5.110503 0.000000 2.682367 2.248087 1.088419 2.861493 2.114659 2.995474 3.514905 4.161671 2.551174 3.076958 4.108528 5.046662 4.277450 5.967466 5.332677 6.090539 1.737595 0.000000 2.671725 2.232054 2.822966 1.090473 2.959088 2.099291 3.511743 3.226268 2.417918 4.109323 4.071180 4.249098 4.984132 5.285106 5.892212 6.021910 3.889905 2.890907 0.000000 2.959031 2.210220 3.366381 1.094519 3.350659 2.172315 2.712179 2.929607 3.494744 4.364295 3.082289 2.887847 4.302196 4.034220 5.142324 5.032509 4.235390 3.927674 1.746733 0.000000 4.478081 3.106544 2.240269 3.294608 1.084737 2.218571 3.391324 5.568900 5.005588 4.969961 2.730177 3.428989 2.321031 3.736515 2.754957 3.446363 2.410070 2.955121 3.959740 4.038087 0.000000 4.356154 3.264276 2.136335 3.136010 1.099708 2.144086 4.202631 5.601459 4.333855 5.013549 4.002197 4.594316 3.916731 5.053268 4.446047 4.986507 2.738463 2.189563 3.317471 4.109005 1.701373 0.000000 4.362057 3.268526 3.142561 2.139061 2.146838 1.099646 4.203482 5.113307 4.292785 5.558873 3.973825 3.927134 4.512319 4.430851 4.956805 4.919950 4.107777 3.369077 2.178085 2.734923 2.882687 2.217045 0.000000 4.474148 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4.007406 4.532780 5.082913 5.919194 6.350325 6.702696 4.496738 4.738750 4.075191 3.420071 5.787723 6.114212 5.738150 5.336472 2.022487 2.801697 1.812436 0.000000 2.132308 3.395132 4.588305 3.873239 5.712067 5.361324 3.881495 1.095908 2.576209 2.773102 5.301264 5.800390 6.346826 7.188032 7.635784 7.999815 5.054835 4.711517 3.853102 3.841912 6.497921 6.358633 5.905924 5.999275 3.532156 4.144925 1.779318 1.765119 0.000000 2.123330 3.392964 3.832181 3.879743 5.067890 5.091729 4.559205 2.740877 1.097594 2.582524 5.862302 6.591759 6.594890 7.872567 7.875145 8.441550 4.366263 3.394204 3.446228 4.423930 6.005473 5.337472 5.377910 6.036265 4.770912 4.764178 3.271476 3.630075 2.386860 0.000000 2.207264 2.733281 2.560403 3.112679 3.640951 3.908371 4.177407 3.464346 1.085838 2.835529 5.174408 5.955149 5.695453 7.074481 6.857240 7.471725 3.248684 1.834659 2.651914 3.999846 4.621020 3.707514 4.090618 4.956474 4.725605 4.482376 3.788245 4.320391 3.628274 1.750393 0.000000 2.171869 2.857919 3.496220 2.630926 4.297443 3.882056 4.194304 2.621066 1.092236 3.431643 5.249241 5.677329 6.148835 6.885261 7.278880 7.601382 4.377745 3.196328 1.915420 3.102821 5.327300 4.564139 3.997122 4.791786 4.346893 4.782474 2.533073 3.690297 2.694597 1.743641 1.814593 0.000000 2.173189 2.785929 3.384789 4.220780 4.745265 5.157194 2.617907 2.690704 3.445462 1.090922 3.991252 5.102642 4.467209 6.355688 5.857776 6.673256 3.115825 3.818426 4.722477 4.590605 5.135811 5.518583 6.034082 5.728160 2.906501 1.995454 3.663384 2.358997 3.120413 3.574423 3.858155 4.280767 0.000000 2.165561 2.716507 2.533646 4.087256 4.053340 4.799509 3.320968 3.444349 2.742393 1.091941 4.488873 5.684602 4.707148 6.834733 6.046120 6.988095 2.249300 2.512911 4.328721 4.829543 4.579561 4.521381 5.483029 5.608649 3.995511 2.925054 4.291582 3.648673 3.752869 2.928011 2.653712 3.791956 1.809496 0.000000 2.133349 3.404029 3.876251 4.588555 5.364704 5.714265 3.907325 2.700089 2.643533 1.096049 5.348649 6.356451 5.899799 7.662279 7.287888 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1.17439 0.81411 0.75743 0.53327 0.94372 0.76221 0.91628 0.14975 0.21437 -0.03578 0.51833 0.22821 0.52196 0.23006 0.52141 0.23070 0.51863 0.23057 0.52017 0.17359 0.51922 0.22643 0.51923 0.22404 0.52009 0.17396 0.51911 0.22749 0.51867 0.23693 0.51109 0.19491 0.51154 0.20849 0.51141 0.22469 0.51165 0.22722 0.51281 0.20028 0.51132 0.21162 0.51237 0.20868 0.51142 0.18902 0.51111 0.23318 0.52198 0.23039 0.52201 0.22535 0.51830 0.23447 0.51829 0.23440 0.51742 0.22811 -9.4110 -0.7951 0.0359 9.4446 -50.4873 -89.0767 -83.8392 6.7114 -0.5649 0.8788 23.9804 -14.6090 -9.3714 6.7114 -0.5649 0.8788 -44.9227 -2.8746 1.7374 -21.3102 -3.8325 -0.4243 6.4282 -6.3673 -0.9358 3.4094 -2522.7105 -750.0815 -652.1344 59.0078 -5.9549 2.9457 -1.5424 -1.0614 2.4580 -648.1071 -568.0360 -239.1753 7.6061 0.0774 2.2581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:8,9,10,16,14,15,5,6,12,13,3,4,7,11,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,16.4/rA:40N4CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s1;s1;s1;s7;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641778 0.000000 2.611225 1.558983 0.000000 2.629608 1.558889 2.469811 0.000000 3.867459 2.492515 1.559357 2.501226 0.000000 3.883768 2.476447 2.510053 1.556688 1.562460 0.000000 2.581137 1.569826 2.614433 2.594044 3.384556 3.315623 0.000000 1.529252 2.617438 3.963643 3.222547 5.057231 4.707904 2.929377 0.000000 1.532738 2.639072 3.173783 3.005186 4.198813 4.164791 3.956492 2.456663 0.000000 1.530371 2.609829 2.989245 3.962550 4.514786 4.967523 3.135561 2.481993 2.465312 0.000000 4.007937 2.633026 3.131759 3.209593 3.303457 3.263489 1.529701 4.415611 5.251984 4.498014 0.000000 4.920601 3.525201 4.195312 3.514262 3.970948 3.431953 2.558562 5.068214 6.050249 5.673279 1.418699 0.000000 4.820810 3.485321 3.388332 4.271835 3.514297 3.995750 2.565633 5.465981 6.041429 4.946462 1.418752 2.439896 0.000000 6.262555 4.786234 5.178465 4.697994 4.671682 4.240186 3.861709 6.478226 7.353785 6.934095 2.461799 1.412677 2.821636 0.000000 6.183922 4.756258 4.547161 5.288833 4.288171 4.707764 3.866192 6.794381 7.345925 6.351849 2.461438 2.820943 1.412707 2.444357 0.000000 6.802987 5.294639 5.325617 5.467923 4.808340 4.812799 4.376534 7.230068 7.924276 7.226051 2.847667 2.448897 2.449305 1.413939 1.413917 0.000000 3.131172 2.218741 1.102764 3.407432 2.220612 3.372858 2.690466 4.426995 3.935642 3.015061 3.030554 4.303410 2.871775 5.170884 4.054640 5.070427 0.000000 2.630201 2.214274 1.105435 2.981963 2.185672 3.137345 3.509003 4.134559 2.702388 2.861959 4.214669 5.263338 4.444227 6.267463 5.595023 6.409946 1.772234 0.000000 2.678707 2.212737 2.936313 1.102633 3.028963 2.174606 3.506636 3.286140 2.460829 4.097572 4.287472 4.601241 5.299640 5.769144 6.340319 6.543090 3.988043 3.052899 0.000000 3.130659 2.224516 3.424880 1.104125 3.417312 2.221353 2.681406 3.204515 3.662924 4.524588 3.217199 3.153194 4.499159 4.381850 5.432537 5.386221 4.232600 4.028955 1.779199 0.000000 4.627403 3.133630 2.201403 3.289467 1.101265 2.200105 3.570226 5.749189 5.171130 5.106182 3.035646 3.677194 2.884207 4.097385 3.400749 3.973700 2.373669 2.994179 3.999657 4.023252 0.000000 4.470162 3.340920 2.200521 3.221343 1.103124 2.219669 4.420250 5.768853 4.463379 5.053365 4.399859 5.033164 4.495366 5.642714 5.166369 5.700075 2.848024 2.319380 3.431535 4.213668 1.775315 0.000000 4.576645 3.381954 3.320766 2.200773 2.224461 1.102879 4.368948 5.381838 4.520178 5.739809 4.343042 4.356422 5.046676 5.038269 5.645521 5.640047 4.261667 3.683905 2.342174 2.784162 2.911282 2.384233 0.000000 4.564688 3.026420 3.203646 2.197073 2.197516 1.100337 3.359428 5.194335 5.074580 5.612628 2.864098 2.657165 3.620024 3.266763 4.088615 3.935827 3.841898 4.026403 3.027962 2.401616 2.321855 2.976234 1.774882 0.000000 2.812685 2.186209 3.545082 2.788138 4.222042 3.788303 1.104248 2.558910 4.163893 3.583707 2.138100 2.636321 3.390532 4.022361 4.553375 4.808767 3.759119 4.344043 3.624866 2.454770 4.479453 5.247337 4.750128 3.742536 0.000000 2.716568 2.199423 2.925147 3.539221 3.999222 4.248396 1.105788 3.092971 4.206452 2.695130 2.138706 3.361462 2.675255 4.533255 4.049781 4.811573 2.639119 3.694125 4.332317 3.723043 4.107548 4.967386 5.305782 4.354994 1.783538 0.000000 2.156746 2.748124 4.227196 2.795753 5.023849 4.341335 3.091742 1.099618 2.786982 3.436433 4.403706 4.762321 5.629717 6.162512 6.855973 7.085310 4.857871 4.489978 2.820073 2.493386 5.741973 5.749131 4.909120 4.753576 2.501980 3.587778 0.000000 2.167615 2.939219 4.285178 3.776882 5.425826 5.157018 2.655434 1.097703 3.415176 2.644408 4.103922 4.792585 5.103496 6.173183 6.418108 6.877336 4.513484 4.634923 4.098972 3.633749 5.942473 6.258586 5.970510 5.467743 2.156885 2.579023 1.803012 0.000000 2.148051 3.561659 4.752623 4.112445 5.916756 5.612914 3.992764 1.101710 2.550233 2.768849 5.498064 6.167512 6.494047 7.578186 7.846623 8.323060 5.213694 4.709411 3.940460 4.137562 6.680102 6.515031 6.184013 6.189043 3.634262 4.020775 1.799351 1.793180 0.000000 2.146821 3.565284 4.027694 4.084631 5.185088 5.257350 4.724421 2.779757 1.101499 2.526965 6.111361 6.982408 6.839707 8.311044 8.190820 8.848175 4.628438 3.430541 3.532020 4.669272 6.128403 5.391347 5.603423 6.161229 4.883869 4.773815 3.326714 3.679107 2.439193 0.000000 2.174700 2.757396 2.734968 3.066692 3.625441 3.849766 4.250357 3.418629 1.097957 2.852416 5.348723 6.198967 5.964192 7.397224 7.200467 7.838927 3.558428 1.985542 2.496639 3.963641 4.642844 3.664570 4.101469 4.867484 4.682662 4.523256 3.698323 4.289362 3.624917 1.794888 0.000000 2.169199 3.013917 3.787513 2.836318 4.517137 4.103990 4.296246 2.567681 1.097852 3.410227 5.531607 6.094193 6.498223 7.403678 7.739635 8.138371 4.683829 3.454184 2.037687 3.294328 5.532201 4.783598 4.289527 4.981976 4.289344 4.753845 2.469542 3.644254 2.635611 1.789820 1.798780 0.000000 2.168344 2.783171 3.218784 4.279033 4.713825 5.200252 2.727743 2.788808 3.434078 1.097472 3.996907 5.240156 4.331650 6.445343 5.729767 6.654930 2.944426 3.407578 4.662595 4.707962 5.092995 5.406604 6.108974 5.658421 3.211350 1.960222 3.736071 2.504801 3.258094 3.583225 3.814742 4.279494 0.000000 2.161455 2.884483 2.662695 4.209555 4.192104 4.941260 3.649399 3.436691 2.654053 1.098471 4.807833 6.060013 5.027029 7.222053 6.378006 7.360389 2.599756 2.256526 4.285495 4.976609 4.782554 4.544262 5.647946 5.679488 4.318260 3.241569 4.282829 3.700570 3.705479 2.730229 2.607911 3.721692 1.797237 0.000000 2.150657 3.562099 4.035940 4.768111 5.541295 5.905583 4.051584 2.623809 2.704917 1.101655 5.484235 6.602102 5.982381 7.903405 7.392480 8.250011 4.096317 3.763201 4.740519 5.242730 6.185830 6.013988 6.605784 6.583585 4.298696 3.572766 3.675416 2.816307 2.457596 2.311072 3.282697 3.593313 1.793138 1.797636 0.000000 4.819070 3.593833 4.573406 3.280283 4.391892 3.500897 2.763064 4.703903 5.866166 5.785081 2.183600 1.097609 3.437992 2.172499 3.918216 3.438616 4.879168 5.556218 4.279191 2.601346 4.334451 5.423334 4.305363 2.787628 2.430994 3.694540 4.198206 4.496711 5.771431 6.796349 6.149276 5.731310 5.455522 6.300134 6.613819 0.000000 4.641334 3.530520 3.171832 4.619848 3.641635 4.449096 2.777957 5.444106 5.856826 4.443379 2.185630 3.439012 1.097525 3.918578 2.170675 3.437567 2.351768 4.094566 5.542986 5.018787 3.092568 4.512362 5.495470 4.313408 3.745438 2.503888 5.809009 5.072035 6.381870 6.538771 5.728266 6.481421 3.778337 4.395472 5.466015 4.352099 0.000000 7.049638 5.602528 6.092420 5.280986 5.467677 4.810639 4.733212 7.133507 8.075637 7.842450 3.450524 2.175969 3.916501 1.094999 3.438106 2.179288 6.184491 7.157354 6.296900 4.806607 4.946585 6.386619 5.456059 3.754711 4.714516 5.475654 6.682331 6.854436 8.219768 9.056668 8.155064 8.001178 7.390152 8.178391 8.777893 2.495587 5.013244 0.000000 6.925739 5.557583 5.119729 6.195616 4.878092 5.530603 4.740079 7.638900 8.063623 6.910922 3.450322 3.915819 2.176030 3.437867 1.095012 2.178887 4.466448 6.087573 7.208054 6.437409 3.897468 5.625560 6.427371 4.984932 5.506748 4.754913 7.791540 7.243599 8.656375 8.860527 7.836586 8.548347 6.255636 6.818356 7.947820 5.012945 2.492934 4.344994 0.000000 7.888077 6.361780 6.311066 6.462709 5.670565 5.684640 5.471181 8.318097 8.981395 8.296447 3.942452 3.441679 3.442001 2.180411 2.180437 1.094790 6.032516 7.375195 7.519579 6.365151 4.759988 6.472254 6.413889 4.757126 5.879483 5.882470 8.146480 7.957017 9.412738 9.917793 8.855253 9.179847 7.712641 8.392956 9.326455 4.341996 4.340343 2.512810 2.512263 0.000000 1.0041042 0.3336721 0.3187513 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= 205 205 205 205 206 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9839 LenP2D= 32762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.96D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 204 204 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -639.234704248101 -639.319683485656 -0.084979237555 -639.555272352369 -0.235588866713 -639.564089132126 -0.008816779757 -639.568725381914 -0.004636249789 -639.569255688733 -0.000530306819 -639.569305377613 -0.000049688880 -639.569310607353 -0.000005229741 -639.569310936700 -0.000000329346 -639.569312671860 -0.000001735160 -639.569312610883 0.000000060976 -639.569312737761 -0.000000126877 -639.569312748410 -0.000000010650 -639.569312750005 -0.000000001595 -639.569312750051 -0.000000000046 -639.569312750080 -0.000000000029 -639.569312750 16 6.373319696380e+02 -3.912089682394e+03 1.412302802368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.70256721e+00 -3.12805808e-01 1.41297731e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 1 1 1 1 -0.032077651 -0.008904477 0.002888259 0.003138195 0.010683084 -0.001690372 0.024375806 -0.002271391 0.023631601 0.019664392 -0.001786450 -0.019532937 -0.000051094 0.033328128 0.004410260 0.004021009 0.029923647 -0.011439315 0.018978808 -0.007064226 0.000404213 -0.016937075 -0.000934219 0.003560482 -0.026476813 -0.016288521 -0.004452379 -0.015590899 -0.001909512 -0.003633329 -0.018546712 -0.011279542 0.002688334 0.010753248 -0.006851098 -0.010632827 0.011240840 -0.004007168 0.011680344 0.006064484 -0.001319004 -0.012535589 0.006402513 0.001964640 0.011943313 0.012679121 0.004806776 -0.000551410 0.000507795 -0.004766660 0.004933164 -0.010777961 -0.000455630 -0.003421359 -0.009188890 -0.001149946 0.003260034 0.001018064 -0.005851515 -0.004035602 0.004738476 -0.010164405 0.001144121 -0.001732054 0.005834220 0.001402961 -0.001748927 0.005038796 -0.002670466 0.004933108 -0.010108739 0.000886820 -0.005459519 -0.000118318 -0.006094360 -0.005214690 0.000974967 0.006424061 0.003570227 0.001211114 -0.001859081 0.003134932 -0.000900483 -0.000413379 -0.004586850 -0.000421941 -0.001069198 -0.004164523 -0.002327105 0.001768399 0.006778334 0.003373564 0.001253758 0.003644397 0.002743819 -0.001143856 0.004552802 -0.000664046 0.000908789 0.002895413 0.002049497 0.001809834 -0.004312596 -0.000955884 0.000222052 -0.004581253 -0.002458626 -0.004842027 -0.004348400 -0.001159339 0.005209956 0.003288048 -0.000227110 -0.005341086 0.003378935 0.001128742 0.005127087 0.006036959 0.001284360 -0.000199268 0.033328128 0.009183558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -639.608478656881 -639.608639296775 -0.000160639895 -639.608637254518 0.000002042257 -639.608640279877 -0.000003025359 -639.608567354502 0.000072925375 -639.608568133707 -0.000000779205 -639.608568022585 0.000000111123 -639.608568213996 -0.000000191411 -639.608568224739 -0.000000010743 -639.608568224982 -0.000000000243 -639.608568225023 -0.000000000042 -639.608568225043 -0.000000000020 -639.608568225 12 6.360730002115e+02 -3.822712061425e+03 1.368526121328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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57.410823 57.410048 57.370639 57.401204 57.383838 57.389549 57.391053 57.381543 80.067309 6.360730002115D+02 PT4123.300S Mon May 1 19:26:47 2017 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 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 H H H H -0.144601 0.500769 -0.586411 -0.547860 -0.493356 -0.512814 -0.737591 -0.611422 -0.615731 -0.598911 0.571458 -0.430077 -0.436603 -0.248879 -0.245879 -0.229759 0.253465 0.247982 0.247890 0.250801 0.306232 0.254353 0.256730 0.305952 0.253398 0.244402 0.294004 0.279965 0.263893 0.261137 0.286912 0.277055 0.278953 0.299555 0.255712 0.247635 0.252644 0.247223 0.247305 0.254469 1.00000 -10.04188 -10.03307 -10.03203 -10.02785 -10.00994 -10.00952 -10.00843 -10.00761 -10.00507 -10.00487 -10.00310 -1.06604 -0.90643 -0.87792 -0.83253 -0.82845 -0.81441 -0.78496 -0.77995 -0.77389 -0.73845 -0.71984 -0.65264 -0.64972 -0.63805 -0.62822 -0.61449 -0.60513 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15955 0.83074 0.83026 0.81553 0.99140 0.98343 0.97886 0.24119 0.16425 0.15375 1.17469 0.81371 0.74449 0.52271 0.66468 0.87791 0.90560 -0.06924 -0.02905 -0.04769 1.17428 0.81412 0.72128 0.67026 0.90828 0.86840 0.88818 0.20684 0.11575 0.15161 1.17428 0.81413 0.72119 0.67668 0.91358 0.88347 0.87061 0.16835 0.13508 0.13832 1.17429 0.81423 0.72262 0.64758 0.91146 0.89272 0.85178 0.18892 0.15526 0.08210 1.17429 0.81422 0.72329 0.64768 0.90381 0.89074 0.86235 0.18043 0.17550 0.10084 1.17424 0.81402 0.71802 0.73727 0.87478 0.86520 0.94124 0.10979 0.14940 0.31043 1.17429 0.81419 0.73651 0.72690 0.97173 0.84091 0.86220 0.20828 0.12439 0.14404 1.17429 0.81420 0.73694 0.71619 0.83687 0.85850 0.97777 0.14957 0.14293 0.20029 1.17428 0.81420 0.73659 0.71710 0.96882 0.95007 0.75590 0.20627 0.18731 0.06417 1.17437 0.81393 0.75094 0.39843 0.86873 0.79187 0.92560 -0.15759 0.20139 -0.30617 1.17439 0.81401 0.75106 0.56220 0.92093 0.77083 0.92216 0.08383 0.25062 0.17119 1.17438 0.81402 0.75114 0.55963 0.92236 0.77135 0.92106 0.09014 0.24669 0.15132 1.17442 0.81412 0.75663 0.53415 0.91441 0.74834 0.94003 0.03529 0.22840 0.08487 1.17442 0.81412 0.75623 0.53787 0.91200 0.74861 0.94242 0.02255 0.23323 0.09742 1.17443 0.81415 0.75771 0.54702 0.94535 0.74536 0.90776 0.14228 0.22577 -0.03523 0.51471 0.23180 0.51646 0.27305 0.51771 0.25170 0.51400 0.24491 0.51368 0.22213 0.51451 0.23631 0.51406 0.23344 0.51489 0.21275 0.51581 0.24439 0.51512 0.25804 0.50917 0.20773 0.51052 0.20411 0.50826 0.23061 0.50833 0.22587 0.50947 0.21187 0.50978 0.21841 0.51084 0.21954 0.50968 0.20869 0.50790 0.23486 0.51618 0.25115 0.51665 0.25766 0.51368 0.24099 0.51380 0.24127 0.51316 0.23579 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 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 H H H H -0.148976 0.442184 -0.519002 -0.495681 -0.440965 -0.473147 -0.694386 -0.603423 -0.607555 -0.574718 0.538502 -0.421204 -0.402094 -0.230660 -0.238862 -0.224595 0.253486 0.210482 0.230592 0.241086 0.264186 0.249183 0.252506 0.272365 0.239801 0.226843 0.283107 0.285378 0.261131 0.265795 0.278663 0.271812 0.269626 0.281627 0.257239 0.232678 0.225686 0.245330 0.244932 0.251047 1.00000 -3.62529084e+00 -3.41167710e-01 4.48664472e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2146 -0.8672 0.1140 9.2560 -46.5197 -89.8475 -84.0143 5.7050 -0.5452 0.1420 26.9408 -16.3870 -10.5538 5.7050 -0.5452 0.1420 -48.8214 4.3048 2.8995 -25.0453 -13.9357 2.8530 6.7045 -7.6144 -1.5819 2.1024 -2695.6197 -860.3060 -676.5797 104.1872 -15.3087 72.5707 16.5138 -10.8157 17.1723 -732.9888 -615.7249 -263.2821 8.9061 -4.4919 16.8827 0 -639.6085682 5.679E-9 5.994E-5 20.0298401,-12.183338,-7.8465021,4.2415197,-0.4053381,0.1055437 C01 [X(C15H24N1)] -3.3382202 -0.3777103 0.0522646 @ 0.000338776 0.000111143 -0.000000710 -0.000461887 -0.000068761 0.000012068 -0.000004691 0.000041543 0.000011172 0.000020644 0.000059324 -0.000011270 0.000052637 -0.000044291 0.000013977 -0.000004644 -0.000016685 -0.000013600 0.000134494 -0.000129089 -0.000010256 -0.000006124 0.000026397 -0.000036128 -0.000028128 0.000031668 0.000043418 -0.000016530 0.000018262 -0.000045697 -0.000060557 -0.000005082 0.000008849 0.000019221 0.000026116 0.000003798 -0.000000445 0.000019905 0.000009886 0.000001865 -0.000009347 -0.000024381 0.000002893 -0.000007565 0.000028623 0.000031995 -0.000005729 0.000012476 0.000004625 -0.000048677 0.000022037 -0.000020592 -0.000031299 0.000039020 -0.000016322 -0.000009121 0.000007434 0.000015817 -0.000004385 -0.000038869 0.000021706 0.000000958 0.000039689 -0.000019100 0.000020694 -0.000002136 0.000011955 0.000034357 0.000007775 0.000004759 0.000007886 -0.000007483 -0.000025907 0.000014133 -0.000017279 -0.000014387 0.000041263 0.000009839 -0.000000547 0.000003113 -0.000004387 -0.000000364 -0.000016272 -0.000012905 -0.000005497 -0.000006378 -0.000018095 -0.000006894 -0.000004489 0.000000083 0.000033229 0.000018023 -0.000005053 0.000008363 0.000007966 -0.000029401 -0.000008580 -0.000008120 -0.000012489 0.000002619 0.000013131 0.000002306 -0.000018365 -0.000015119 -0.000011304 0.000013050 -0.000023215 -0.000013534 -0.000010373 -0.000029535 0.000019757 0.000006580 0.000000876 -0.000003151 -0.000004579 -0.000015692 0.000016992 0.000009282 0.000002096 0.000008930 194.16719999999992 AuxInfo=1/0/N:8,9,10,16,14,15,5,6,12,13,3,4,7,11,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,16.4/rA:40N4CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s1;s1;s1;s7;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000030382 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H24N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.16719999999992 1 1 AuxInfo=1/0/N:8,9,10,16,14,15,5,6,12,13,3,4,7,11,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,16.4/rA:40N4CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s1;s1;s1;s7;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25729.inp" -scrdir="/scratch/" chk=000030382-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030382 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000714 0.000162 0.089370 0.027340 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.463789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.5044005749 208 480 208 60 60 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 40 40 40 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 0 194.16719999999992 AuxInfo=1/0/N:8,9,10,16,14,15,5,6,12,13,3,4,7,11,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,16.4/rA:40N4CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s1;s1;s1;s7;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641778 0.000000 2.611226 1.558983 0.000000 2.629608 1.558888 2.469811 0.000000 3.867460 2.492515 1.559357 2.501227 0.000000 3.883767 2.476447 2.510053 1.556688 1.562460 0.000000 2.581137 1.569826 2.614434 2.594044 3.384556 3.315623 0.000000 1.529251 2.617438 3.963643 3.222547 5.057231 4.707903 2.929377 0.000000 1.532738 2.639072 3.173783 3.005186 4.198813 4.164791 3.956492 2.456663 0.000000 1.530371 2.609829 2.989245 3.962549 4.514786 4.967522 3.135561 2.481992 2.465311 0.000000 4.007938 2.633026 3.131759 3.209593 3.303457 3.263489 1.529701 4.415611 5.251984 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3.028963 2.174607 3.506637 3.286140 2.460829 4.097572 4.287472 4.601241 5.299640 5.769145 6.340320 6.543091 3.988043 3.052899 0.000000 3.130659 2.224516 3.424881 1.104125 3.417312 2.221353 2.681407 3.204515 3.662924 4.524587 3.217200 3.153195 4.499159 4.381850 5.432537 5.386222 4.232600 4.028956 1.779199 0.000000 4.627403 3.133630 2.201404 3.289467 1.101265 2.200104 3.570227 5.749189 5.171130 5.106182 3.035646 3.677194 2.884208 4.097385 3.400749 3.973701 2.373670 2.994179 3.999657 4.023253 0.000000 4.470161 3.340919 2.200521 3.221343 1.103124 2.219669 4.420250 5.768852 4.463378 5.053364 4.399859 5.033164 4.495366 5.642714 5.166369 5.700076 2.848024 2.319379 3.431534 4.213667 1.775315 0.000000 4.576645 3.381954 3.320767 2.200773 2.224461 1.102880 4.368948 5.381837 4.520178 5.739808 4.343042 4.356422 5.046676 5.038269 5.645521 5.640048 4.261667 3.683904 2.342174 2.784162 2.911282 2.384232 0.000000 4.564688 3.026420 3.203646 2.197073 2.197516 1.100337 3.359428 5.194335 5.074580 5.612628 2.864098 2.657165 3.620023 3.266763 4.088615 3.935828 3.841899 4.026403 3.027962 2.401616 2.321856 2.976234 1.774882 0.000000 2.812684 2.186209 3.545082 2.788137 4.222041 3.788303 1.104247 2.558909 4.163893 3.583707 2.138100 2.636321 3.390532 4.022361 4.553375 4.808768 3.759119 4.344043 3.624866 2.454771 4.479453 5.247336 4.750128 3.742536 0.000000 2.716568 2.199423 2.925147 3.539221 3.999221 4.248395 1.105788 3.092971 4.206452 2.695130 2.138706 3.361461 2.675255 4.533255 4.049781 4.811573 2.639119 3.694125 4.332317 3.723043 4.107548 4.967385 5.305781 4.354994 1.783538 0.000000 2.156745 2.748125 4.227197 2.795753 5.023849 4.341335 3.091741 1.099618 2.786982 3.436433 4.403706 4.762320 5.629716 6.162512 6.855973 7.085310 4.857871 4.489978 2.820074 2.493386 5.741973 5.749130 4.909120 4.753576 2.501980 3.587777 0.000000 2.167615 2.939219 4.285178 3.776881 5.425826 5.157018 2.655434 1.097703 3.415175 2.644408 4.103923 4.792585 5.103496 6.173184 6.418108 6.877336 4.513484 4.634923 4.098973 3.633750 5.942473 6.258585 5.970510 5.467743 2.156885 2.579023 1.803012 0.000000 2.148051 3.561659 4.752623 4.112445 5.916756 5.612913 3.992763 1.101710 2.550233 2.768849 5.498064 6.167512 6.494046 7.578186 7.846623 8.323060 5.213693 4.709412 3.940460 4.137562 6.680102 6.515030 6.184013 6.189043 3.634261 4.020775 1.799351 1.793180 0.000000 2.146822 3.565284 4.027694 4.084631 5.185088 5.257350 4.724421 2.779757 1.101499 2.526965 6.111362 6.982408 6.839708 8.311045 8.190820 8.848175 4.628438 3.430541 3.532020 4.669272 6.128403 5.391346 5.603423 6.161229 4.883869 4.773815 3.326715 3.679107 2.439194 0.000000 2.174699 2.757395 2.734968 3.066692 3.625441 3.849766 4.250357 3.418629 1.097957 2.852415 5.348723 6.198967 5.964191 7.397224 7.200466 7.838927 3.558428 1.985542 2.496639 3.963640 4.642844 3.664570 4.101469 4.867483 4.682661 4.523256 3.698324 4.289361 3.624917 1.794888 0.000000 2.169199 3.013917 3.787514 2.836319 4.517137 4.103990 4.296246 2.567681 1.097853 3.410227 5.531607 6.094193 6.498222 7.403678 7.739635 8.138371 4.683829 3.454185 2.037687 3.294328 5.532201 4.783597 4.289527 4.981976 4.289344 4.753845 2.469542 3.644254 2.635611 1.789820 1.798781 0.000000 2.168345 2.783172 3.218784 4.279034 4.713825 5.200252 2.727743 2.788808 3.434078 1.097472 3.996908 5.240156 4.331650 6.445343 5.729767 6.654930 2.944426 3.407579 4.662595 4.707962 5.092996 5.406604 6.108975 5.658421 3.211350 1.960222 3.736071 2.504801 3.258095 3.583226 3.814742 4.279495 0.000000 2.161456 2.884483 2.662695 4.209555 4.192104 4.941260 3.649400 3.436691 2.654053 1.098471 4.807833 6.060014 5.027029 7.222054 6.378006 7.360390 2.599756 2.256527 4.285495 4.976609 4.782555 4.544262 5.647946 5.679488 4.318260 3.241569 4.282829 3.700569 3.705478 2.730229 2.607910 3.721692 1.797238 0.000000 2.150657 3.562099 4.035940 4.768111 5.541295 5.905583 4.051584 2.623809 2.704916 1.101655 5.484235 6.602102 5.982381 7.903405 7.392480 8.250011 4.096317 3.763201 4.740519 5.242730 6.185831 6.013987 6.605784 6.583585 4.298696 3.572767 3.675416 2.816306 2.457596 2.311072 3.282697 3.593313 1.793139 1.797636 0.000000 4.819071 3.593833 4.573406 3.280282 4.391892 3.500897 2.763063 4.703903 5.866166 5.785081 2.183600 1.097609 3.437992 2.172499 3.918215 3.438616 4.879168 5.556218 4.279192 2.601347 4.334451 5.423334 4.305363 2.787628 2.430995 3.694540 4.198206 4.496711 5.771431 6.796350 6.149276 5.731310 5.455522 6.300135 6.613820 0.000000 4.641335 3.530520 3.171833 4.619848 3.641636 4.449096 2.777958 5.444105 5.856826 4.443379 2.185631 3.439012 1.097525 3.918578 2.170675 3.437568 2.351768 4.094566 5.542987 5.018788 3.092569 4.512362 5.495470 4.313409 3.745438 2.503889 5.809009 5.072035 6.381869 6.538772 5.728266 6.481421 3.778337 4.395473 5.466016 4.352099 0.000000 7.049638 5.602527 6.092420 5.280985 5.467676 4.810638 4.733212 7.133506 8.075637 7.842450 3.450524 2.175968 3.916500 1.094999 3.438106 2.179288 6.184491 7.157354 6.296900 4.806607 4.946585 6.386618 5.456058 3.754710 4.714516 5.475654 6.682330 6.854436 8.219767 9.056668 8.155063 8.001178 7.390152 8.178391 8.777893 2.495586 5.013244 0.000000 6.925739 5.557582 5.119729 6.195615 4.878091 5.530602 4.740080 7.638899 8.063623 6.910922 3.450321 3.915818 2.176031 3.437867 1.095012 2.178886 4.466448 6.087573 7.208054 6.437409 3.897468 5.625559 6.427370 4.984932 5.506747 4.754913 7.791539 7.243599 8.656374 8.860527 7.836585 8.548347 6.255635 6.818356 7.947820 5.012945 2.492934 4.344993 0.000000 7.888077 6.361779 6.311066 6.462708 5.670564 5.684639 5.471181 8.318096 8.981395 8.296447 3.942451 3.441679 3.442002 2.180411 2.180438 1.094789 6.032516 7.375195 7.519579 6.365151 4.759988 6.472254 6.413889 4.757125 5.879483 5.882470 8.146479 7.957017 9.412738 9.917793 8.855252 9.179847 7.712641 8.392956 9.326455 4.341995 4.340344 2.512810 2.512263 0.000000 C15H24N(1+) 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 0 194.16719999999992 AuxInfo=1/0/N:8,9,10,16,14,15,5,6,12,13,3,4,7,11,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,16.4/rA:40N4CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s1;s1;s1;s7;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0041044 0.3336721 0.3187513 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= 10440 NPrTT= 51768 LenC2= 9839 LenP2D= 32762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.96D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -639.291143562147 -639.357965035232 -0.066821473085 -639.588899436198 -0.230934400967 -639.602802097324 -0.013902661126 -639.608621576391 -0.005819479067 -639.608814319702 -0.000192743311 -639.608842540627 -0.000028220926 -639.608850585082 -0.000008044454 -639.608585400814 0.000265184268 -639.608586779997 -0.000001379183 -639.608586661578 0.000000118419 -639.608586863480 -0.000000201902 -639.608586871586 -0.000000008106 -639.608586873389 -0.000000001803 -639.608586873477 -0.000000000088 -639.608586873483 -0.000000000006 -639.608586873 16 6.360728782587e+02 -3.822711868234e+03 1.368526002527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813837. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 2.59D+02 8.97D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 4.51D+01 1.62D+00. 120 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 1.63D-01 7.68D-02. 120 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 2.48D-05 5.06D-04. 49 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 3.72D-09 6.04D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 2.43D-13 4.65D-08. 1 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 2.55D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 533 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.193 9.687 122.698 1.330 -4.231 147.116 321.016 23.027 197.210 2.784 -14.219 291.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3280.100S Mon May 1 19:40:36 2017 -14.27273 -10.11093 -10.09272 -10.09237 -10.09196 -10.04190 -10.03306 -10.03201 -10.02786 -10.00996 -10.00953 -10.00842 -10.00759 -10.00508 -10.00487 -10.00311 -1.06603 -0.90643 -0.87793 -0.83253 -0.82844 -0.81441 -0.78496 -0.77995 -0.77389 -0.73845 -0.71984 -0.65264 -0.64973 -0.63805 -0.62822 -0.61448 -0.60512 -0.60205 -0.56533 -0.56035 -0.55297 -0.53164 -0.52775 -0.52396 -0.51414 -0.51365 -0.50775 -0.50208 -0.49487 -0.48961 -0.47414 -0.47044 -0.46984 -0.45480 -0.43962 -0.43512 -0.41892 -0.41786 -0.41218 -0.40403 -0.40059 -0.39055 -0.32698 -0.32422 -0.14755 -0.14014 -0.12701 -0.10377 -0.08158 -0.07892 -0.07733 -0.06316 -0.04217 -0.03752 -0.03373 -0.02925 -0.02649 -0.01755 -0.00615 -0.00585 -0.00038 0.00664 0.00944 0.01408 0.01714 0.02910 0.03649 0.03881 0.04128 0.04829 0.05312 0.05378 0.06549 0.07400 0.08559 0.09187 0.09600 0.11015 0.11237 0.12788 0.13206 0.13387 0.14336 0.14500 0.15893 0.16181 0.16340 0.16840 0.17408 0.17752 0.18104 0.18625 0.19126 0.19657 0.20224 0.20672 0.21231 0.22434 0.22866 0.23205 0.24859 0.25400 0.26205 0.26653 0.27112 0.27800 0.28213 0.29419 0.30112 0.30292 0.31834 0.32778 0.33251 0.34211 0.34830 0.35729 0.36694 0.37516 0.40966 0.41693 0.42555 0.44114 0.46721 0.47741 0.48572 0.49163 0.51034 0.52227 0.53550 0.54570 0.56708 0.57824 0.62338 0.62471 0.68535 0.72457 0.73679 0.74271 0.76865 0.80097 0.80904 0.82174 0.82420 0.83166 0.86922 0.87692 0.89546 0.90452 0.91149 0.91523 0.94656 0.94961 0.97285 0.97885 0.97996 1.00088 1.01403 1.01735 1.03286 1.04532 1.06711 1.07519 1.08656 1.09423 1.11220 1.12642 1.15545 1.16750 1.18002 1.18625 1.23887 1.25580 1.31418 1.39140 1.42494 1.45644 22.23173 22.32402 22.40194 22.42170 22.42906 22.44092 22.45370 22.50389 22.50948 22.52839 22.54132 22.57276 22.58713 22.60105 22.68014 31.32057 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 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 H H H H -0.148841 0.442291 -0.518961 -0.495232 -0.440746 -0.473399 -0.695397 -0.603466 -0.607538 -0.574694 0.538511 -0.421140 -0.402129 -0.230637 -0.238880 -0.224553 0.253437 0.210441 0.230517 0.240993 0.264123 0.249122 0.252514 0.272398 0.240032 0.227059 0.283163 0.285412 0.261135 0.265796 0.278646 0.271836 0.269608 0.281619 0.257233 0.232702 0.225704 0.245325 0.244964 0.251030 1.00000 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 N C C C C C C C C C C C C C C C -0.148841 0.442291 -0.055083 -0.023722 0.072499 0.051512 -0.228306 0.226244 0.208740 0.233766 0.538511 -0.188438 -0.176425 0.014688 0.006084 0.026478 1.00000 -3.32853468e+00 -4.55391258e-01 -1.51950245e-02 1.99192522e+02 9.68749928e+00 1.22697629e+02 1.33035068e+00 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