Gaussian 09 GINC-KIMIK2033 CBGUSER 000193068 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2407999999998 0 1 AuxInfo=1/0/N:12,10,11,19,20,21,22,15,16,17,18,9,7,8,5,6,23,24,13,14,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46NNNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s5;s6;s10s11;s1;s2;s13;s13;s14;s14;s15;s16;s17;s18;s3s19s20;s4s21s22;s7;s7;s8;s8;s9;s10;s11;s1;s2;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16160.inp" -scrdir="/scratch/" chk=000193068.chk nprocshared=4 mem=7GB #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 000193068 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 7 13 32 8 14 33 23 43 44 24 45 46 7 9 10 8 9 11 25 26 27 28 29 12 30 12 31 34 15 16 17 18 19 35 20 36 21 37 22 38 23 39 23 40 24 41 24 42 1.4957 1.431 1.0252 1.4959 1.4317 1.0256 1.4265 1.0113 1.0113 1.4271 1.0116 1.0117 1.5095 1.4027 1.4012 1.5094 1.3999 1.4037 1.1178 1.1138 1.1143 1.1177 1.0912 1.3986 1.0882 1.396 1.0909 1.0894 1.4087 1.4128 1.4086 1.4126 1.3929 1.0876 1.3905 1.0883 1.3929 1.0876 1.3905 1.0882 1.4086 1.0877 1.4105 1.0878 1.4085 1.0878 1.4104 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 8 8 14 23 23 43 24 24 45 7 7 9 8 8 9 1 1 1 5 5 25 2 2 2 6 6 27 5 5 6 5 5 12 6 6 12 10 10 11 1 1 15 2 2 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 3 3 19 4 4 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 32 32 14 33 33 43 44 44 45 46 46 9 10 10 9 11 11 5 25 26 25 26 26 6 27 28 27 28 28 6 29 29 12 30 30 12 31 31 11 34 34 15 16 16 17 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 23 40 40 24 41 41 24 42 42 19 20 20 21 22 22 116.4943 111.2741 112.8795 116.3888 111.0462 112.7401 114.7637 114.7638 110.6114 114.6415 114.6319 110.4558 119.8199 120.2409 119.9371 120.1191 120.0171 119.8578 110.1887 107.4225 112.2565 109.4829 111.0234 106.3 110.0648 112.229 107.648 111.0916 109.2934 106.353 120.0677 119.3153 120.6167 119.8453 120.3966 119.7581 119.9321 119.6476 120.4199 120.3588 119.79 119.8513 121.5345 118.8444 119.3886 121.5848 118.7792 119.394 120.2766 120.4782 119.2356 120.4007 120.1603 119.4342 120.2768 120.4847 119.2335 120.3974 120.1652 119.4354 120.2012 119.5998 120.1898 120.0494 119.7673 120.1791 120.1944 119.6029 120.2002 120.0421 119.7657 120.1861 120.139 120.0223 119.6821 120.1293 120.0149 119.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 32 32 32 7 7 32 32 14 14 14 33 33 33 8 8 33 33 43 43 44 44 45 45 46 46 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 9 9 11 11 11 8 8 11 11 8 8 9 9 5 5 30 30 6 6 31 31 1 1 16 16 1 1 15 15 2 2 18 18 2 2 17 17 13 13 35 35 13 13 36 36 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 25 26 5 25 26 15 16 15 16 6 27 28 6 27 28 17 18 17 18 19 20 19 20 21 22 21 22 1 25 26 1 25 26 6 29 6 29 12 30 12 30 2 27 28 2 27 28 5 29 5 29 12 31 12 31 11 34 11 34 10 34 10 34 19 35 19 35 20 36 20 36 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 24 41 24 41 24 42 24 42 3 20 3 20 3 19 3 19 4 22 4 22 4 21 4 21 160.1015 -80.7001 35.8044 28.7814 147.9797 -95.5157 35.8908 -149.6847 166.4604 -19.1151 164.5927 40.3191 -76.3733 33.8036 -90.4699 152.8377 35.6878 -149.9983 165.6767 -20.0094 -27.2397 157.3235 -157.0116 27.5516 156.7506 -27.9041 27.4556 -157.1991 60.0263 -57.9093 -174.9687 -120.5047 121.5597 4.5002 179.0714 -1.1198 -0.3992 179.4096 -179.1046 0.8145 0.3638 -179.7171 -124.1754 0.7529 117.8017 56.712 -178.3597 -61.3109 -178.9599 1.2338 0.1542 -179.6521 179.2407 -1.0113 0.1258 179.8738 -0.084 179.8628 179.9964 -0.0568 -0.1612 179.8921 -179.9072 0.146 174.6115 -4.2488 0.2167 -178.6437 -174.4099 4.7847 0.1365 179.3311 174.1038 -5.0759 -0.176 -179.3557 -173.9601 5.5241 0.4808 179.965 -0.3459 -179.2514 178.5286 -0.3769 -0.3574 178.9052 -179.5578 -0.2952 0.01 179.4321 179.2 -1.378 -0.6155 -179.7195 179.8966 0.7925 -175.328 0.1243 3.571 179.0233 175.6855 0.2278 -3.574 -179.0317 175.2191 -0.1413 -4.1995 -179.5599 -174.9213 0.4444 4.1789 179.5446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 13256 LenP2D= 40658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.70D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00195 0.00353 0.00503 0.00602 0.00864 0.01066 0.01208 0.01306 0.01334 0.01335 0.01339 0.01472 0.01510 0.01749 0.01786 0.01808 0.01888 0.01950 0.01958 0.02021 0.02027 0.02038 0.02049 0.02065 0.02074 0.02074 0.02080 0.02083 0.02088 0.02090 0.02100 0.02107 0.02111 0.02119 0.02121 0.02126 0.02128 0.02160 0.04930 0.04970 0.06403 0.06570 0.09785 0.10120 0.13187 0.13243 0.14992 0.15096 0.15593 0.15989 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16024 0.16050 0.16055 0.16097 0.21540 0.21755 0.21997 0.22004 0.22081 0.22239 0.22884 0.23025 0.23197 0.23451 0.23554 0.23717 0.24115 0.24695 0.24983 0.25003 0.25071 0.25397 0.26894 0.31393 0.31763 0.32012 0.32069 0.32189 0.32214 0.32864 0.33925 0.34697 0.34718 0.34891 0.35015 0.35018 0.35046 0.35072 0.35073 0.35075 0.35117 0.35155 0.35425 0.40546 0.40655 0.40853 0.41148 0.41251 0.41447 0.41607 0.41673 0.42011 0.43341 0.43508 0.43659 0.43933 0.44126 0.44230 0.44472 0.45136 0.45358 0.45562 0.45593 0.45698 0.45737 0.45758 0.46029 0.46294 0.47061 0.49758 0.51850 RFO step: Lambda=-1.45054436D-08. 1 2 3 0.00230228 0.00000408 0.00000000 0.00000154 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.76862 2.66778 1.92892 2.76971 2.66733 1.92900 2.65494 1.91748 1.91746 2.65494 1.91742 1.91746 2.88053 2.68167 2.67380 2.88060 2.67151 2.68373 2.09886 2.10807 2.10769 2.09893 2.07330 2.67378 2.07274 2.66586 2.07077 2.07089 2.68872 2.69211 2.68873 2.69216 2.66809 2.06886 2.65739 2.07462 2.66788 2.06876 2.65776 2.07476 2.68437 2.07400 2.69252 2.07393 2.68442 2.07405 2.69251 2.07403 2.14015 2.02377 2.04046 2.13897 2.02351 2.04007 2.10850 2.10840 2.06627 2.10828 2.10826 2.06665 2.10152 2.10588 2.07567 2.10490 2.10015 2.07787 1.94520 1.88699 1.96094 1.90467 1.90897 1.85404 1.94298 1.95997 1.88763 1.91096 1.90558 1.85382 2.11664 2.07274 2.09380 2.09980 2.08843 2.09495 2.09716 2.07981 2.10622 2.09921 2.09112 2.09286 2.14000 2.09016 2.05283 2.13943 2.09101 2.05255 2.11163 2.10284 2.06869 2.11864 2.08324 2.08127 2.11156 2.10215 2.06944 2.11905 2.08314 2.08097 2.11646 2.07943 2.08725 2.11152 2.08325 2.08840 2.11687 2.07914 2.08714 2.11120 2.08335 2.08862 2.11789 2.11010 2.05519 2.11760 2.11053 2.05504 -2.99155 -0.89829 1.14205 0.57960 2.67287 -1.56998 0.10588 -3.05730 2.81409 -0.34909 -3.00436 1.12902 -0.91089 0.57154 -1.57827 2.66501 0.10992 -3.05354 2.81338 -0.35009 0.00597 -3.14019 3.14148 -0.00468 -3.13593 0.00170 0.00639 -3.13917 0.85644 -1.22635 3.03539 -2.30203 1.89837 -0.12307 3.11647 -0.02634 -0.00854 3.13184 -3.11683 0.02862 0.00814 -3.12960 -2.31353 -0.13595 1.88685 0.85318 3.03076 -1.22963 -3.11300 0.02982 0.00380 -3.13657 3.11826 -0.02388 0.00139 -3.14074 -0.00312 3.13899 3.13460 -0.00647 -0.00173 3.13935 3.14042 -0.00169 3.10678 -0.04345 -0.01366 3.11929 -3.11713 0.01590 0.00394 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-0.00006 -0.00010 -0.00009 0.00005 0.00006 0.00003 -0.00002 0.00013 0.00008 0.00001 -0.00002 0.00007 0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 0.00002 0.00000 0.00007 0.00003 -0.00004 0.00007 -0.00001 -0.00003 0.00006 -0.00001 0.00008 0.00004 -0.00005 0.00004 -0.00006 2.76850 2.66779 1.92892 2.76964 2.66726 1.92899 2.65499 1.91751 1.91749 2.65499 1.91745 1.91748 2.88060 2.68165 2.67383 2.88063 2.67152 2.68372 2.09885 2.10808 2.10768 2.09893 2.07330 2.67376 2.07275 2.66588 2.07077 2.07089 2.68873 2.69213 2.68875 2.69218 2.66810 2.06886 2.65738 2.07462 2.66789 2.06877 2.65776 2.07476 2.68434 2.07400 2.69252 2.07394 2.68440 2.07406 2.69251 2.07403 2.14029 2.02380 2.04043 2.13917 2.02362 2.04020 2.10852 2.10839 2.06625 2.10829 2.10826 2.06664 2.10167 2.10574 2.07565 2.10491 2.10013 2.07788 1.94538 1.88693 1.96102 1.90459 1.90888 1.85400 1.94295 1.95998 1.88764 1.91094 1.90559 1.85385 2.11664 2.07272 2.09382 2.09981 2.08844 2.09493 2.09714 2.07982 2.10622 2.09921 2.09112 2.09285 2.14008 2.09010 2.05282 2.13943 2.09101 2.05255 2.11163 2.10282 2.06870 2.11864 2.08321 2.08129 2.11156 2.10212 2.06947 2.11904 2.08314 2.08098 2.11645 2.07944 2.08726 2.11152 2.08329 2.08837 2.11686 2.07914 2.08714 2.11120 2.08336 2.08861 2.11789 2.11008 2.05521 2.11760 2.11052 2.05506 -2.99052 -0.89729 1.14301 0.58025 2.67349 -1.56940 0.10485 -3.05823 2.81346 -0.34962 -3.00376 1.12966 -0.91030 0.57100 -1.57877 2.66446 0.10918 -3.05412 2.81378 -0.34953 0.00650 -3.13974 3.14097 -0.00526 -3.13569 0.00184 0.00626 -3.13940 0.85360 -1.22918 3.03270 -2.30509 1.89533 -0.12598 3.11623 -0.02648 -0.00857 3.13192 -3.11657 0.02893 0.00818 -3.12950 -2.31299 -0.13543 1.88740 0.85363 3.03119 -1.22917 -3.11309 0.02963 0.00379 -3.13668 3.11837 -0.02383 0.00142 -3.14078 -0.00315 3.13898 3.13452 -0.00653 -0.00173 3.13933 3.14047 -0.00166 3.10682 -0.04352 -0.01372 3.11913 -3.11718 0.01578 0.00398 3.13695 3.10696 -0.04379 -0.01338 3.11906 -3.11702 0.01631 0.00393 3.13725 0.01247 -3.13875 -3.12055 0.01141 0.00730 -3.14020 -3.12568 0.01001 0.01196 -3.13924 -3.12064 0.01134 0.00722 -3.14039 -3.12612 0.00946 3.13607 -0.00102 0.00415 -3.13294 3.13733 -0.00874 0.00166 3.13877 3.13700 -0.00065 0.00506 -3.13260 3.13670 -0.00881 0.00114 3.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.009425 0.002302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.170308e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 7 13 32 8 14 33 23 43 44 24 45 46 7 9 10 8 9 11 25 26 27 28 29 12 30 12 31 34 15 16 17 18 19 35 20 36 21 37 22 38 23 39 23 40 24 41 24 42 1.4651 1.4117 1.0207 1.4657 1.4115 1.0208 1.4049 1.0147 1.0147 1.4049 1.0147 1.0147 1.5243 1.4191 1.4149 1.5243 1.4137 1.4202 1.1107 1.1155 1.1153 1.1107 1.0971 1.4149 1.0968 1.4107 1.0958 1.0959 1.4228 1.4246 1.4228 1.4246 1.4119 1.0948 1.4062 1.0978 1.4118 1.0947 1.4064 1.0979 1.4205 1.0975 1.4248 1.0975 1.4205 1.0975 1.4248 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 8 8 14 23 23 43 24 24 45 7 7 9 8 8 9 1 1 1 5 5 25 2 2 2 6 6 27 5 5 6 5 5 12 6 6 12 10 10 11 1 1 15 2 2 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 3 3 19 4 4 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 32 32 14 33 33 43 44 44 45 46 46 9 10 10 9 11 11 5 25 26 25 26 26 6 27 28 27 28 28 6 29 29 12 30 30 12 31 31 11 34 34 15 16 16 17 18 18 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 23 40 40 24 41 41 24 42 42 19 20 20 21 22 22 122.6214 115.9534 116.9095 122.5541 115.9385 116.8875 120.8083 120.8022 118.3885 120.7955 120.7942 118.4103 120.4083 120.6579 118.9269 120.6019 120.3297 119.0531 111.4517 108.1164 112.3537 109.1297 109.3762 106.2284 111.3248 112.2978 108.1534 109.4898 109.182 106.2159 121.2744 118.7595 119.966 120.3095 119.6585 120.0317 120.1583 119.1641 120.6776 120.2759 119.8122 119.9118 122.6129 119.7575 117.6185 122.5803 119.8059 117.6025 120.9873 120.4837 118.5272 121.3891 119.3608 119.2482 120.9835 120.444 118.5704 121.4127 119.355 119.2306 121.2641 119.1428 119.5908 120.9813 119.3614 119.6565 121.2875 119.1258 119.5844 120.963 119.3669 119.6692 121.3459 120.8999 117.7538 121.3298 120.9247 117.7451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 32 32 32 7 7 32 32 14 14 14 33 33 33 8 8 33 33 43 43 44 44 45 45 46 46 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 9 9 11 11 11 8 8 11 11 8 8 9 9 5 5 30 30 6 6 31 31 1 1 16 16 1 1 15 15 2 2 18 18 2 2 17 17 13 13 35 35 13 13 36 36 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 5 25 26 5 25 26 15 16 15 16 6 27 28 6 27 28 17 18 17 18 19 20 19 20 21 22 21 22 1 25 26 1 25 26 6 29 6 29 12 30 12 30 2 27 28 2 27 28 5 29 5 29 12 31 12 31 11 34 11 34 10 34 10 34 19 35 19 35 20 36 20 36 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 24 41 24 41 24 42 24 42 3 20 3 20 3 19 3 19 4 22 4 22 4 21 4 -171.4033 -51.4681 65.4345 33.2089 153.1441 -89.9533 6.0663 -175.1706 161.2353 -20.0016 -172.137 64.6881 -52.1902 32.7468 -90.4281 152.6935 6.2981 -174.9549 161.1946 -20.0584 0.3421 -179.9195 179.9933 -0.2683 -179.6754 0.0975 0.3659 -179.8612 49.0704 -70.2646 173.9152 -131.8964 108.7686 -7.0516 178.5603 -1.5091 -0.4895 179.4411 -178.581 1.6399 0.4664 -179.3127 -132.5553 -7.7892 108.1086 48.8836 173.6498 -70.4524 -178.3615 1.7088 0.2177 -179.712 178.6631 -1.3682 0.0799 -179.9514 -0.1787 179.8507 179.5996 -0.371 -0.099 179.8715 179.9327 -0.0967 178.0053 -2.4897 -0.7828 178.7221 -178.5982 0.9111 0.226 179.7353 178.0088 -2.5144 -0.7643 178.7124 -178.5863 0.9394 0.2223 179.748 0.7124 -179.8362 -178.802 0.6494 0.4175 -179.9191 -179.0923 0.571 0.6862 -179.863 -178.8002 0.6507 0.414 -179.9316 -179.1124 0.5421 179.687 -0.0593 0.2381 -179.5082 179.7539 -0.4986 0.0915 179.839 179.739 -0.0409 0.2907 -179.4892 179.717 -0.5022 0.0636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:12,10,11,19,20,21,22,15,16,17,18,9,7,8,5,6,23,24,13,14,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46NNNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s5;s6;s10s11;s1;s2;s13;s13;s14;s14;s15;s16;s17;s18;s3s19s20;s4s21s22;s7;s7;s8;s8;s9;s10;s11;s1;s2;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.131551 0.000000 5.660868 11.641612 0.000000 10.757211 5.665246 15.548304 0.000000 2.464619 4.736627 7.926567 10.060334 0.000000 4.335665 2.462760 9.996412 7.926679 2.427899 0.000000 1.495743 6.016751 6.534026 11.048985 1.509525 3.808545 0.000000 5.356927 1.495890 10.945252 6.518197 3.811466 1.509381 5.040453 0.000000 3.026667 3.574610 8.666438 8.725925 1.402667 1.399874 2.520310 2.521592 0.000000 3.552738 5.033632 8.682360 10.624687 1.401185 2.803310 2.524379 4.312610 2.427437 0.000000 5.034591 3.000261 10.605445 8.637151 2.801486 1.403717 4.310924 2.523588 2.426240 2.424557 0.000000 4.714487 4.312016 10.008009 9.975525 2.422785 2.423805 3.808016 3.806158 2.797218 1.398592 1.396007 0.000000 1.431044 7.520652 4.236094 11.953954 3.756274 5.763031 2.488956 6.775488 4.447017 4.677578 6.401669 5.939821 0.000000 7.118180 1.431711 12.454694 4.236025 5.994262 3.766134 7.162527 2.488226 4.731610 6.420016 4.418003 5.742164 8.459923 0.000000 2.478097 8.542375 3.730341 12.991217 4.428199 6.589545 2.943975 7.626155 5.216668 5.313761 7.213378 6.664098 1.408688 9.498820 0.000000 2.448364 8.044147 3.727542 12.187633 4.784546 6.586971 3.729768 7.518452 5.376819 5.597406 7.199958 6.765405 1.412764 8.892963 2.435888 0.000000 7.871707 2.479185 13.190453 3.730509 6.702240 4.427516 7.821276 2.942267 5.354987 7.214717 5.175168 6.552467 9.216884 1.408568 10.132764 9.762721 0.000000 7.710293 2.448006 12.801025 3.727406 6.852636 4.807161 7.961113 3.729907 5.677830 7.243765 5.356223 6.580286 8.969027 1.412636 10.124584 9.192930 2.435742 0.000000 3.746010 9.851157 2.457017 14.131684 5.796165 7.961921 4.318406 8.976231 6.591864 6.610896 8.572195 7.975355 2.429662 10.765288 1.392933 2.804399 11.410955 11.319863 0.000000 3.725595 9.419456 2.457258 13.391407 6.072651 7.958063 4.888411 8.882073 6.717631 6.842067 8.560262 8.060827 2.432599 10.230901 2.807840 1.390489 11.079500 10.490874 2.437501 0.000000 9.036952 3.746562 14.181415 2.457253 8.033853 5.802057 9.093688 4.318208 6.670882 8.584778 6.548400 7.925258 10.334210 2.429520 11.266577 10.797089 1.392887 2.804313 12.501415 12.075322 0.000000 8.898304 3.725236 13.822504 2.457516 8.159905 6.096377 9.215138 4.889278 6.933362 8.608239 6.690669 7.946418 10.115645 2.432463 11.261226 10.286773 2.807725 1.390506 12.420563 11.539859 2.437429 0.000000 4.239259 10.253251 1.426536 14.326300 6.507717 8.574206 5.133117 9.546099 7.248919 7.289006 9.181047 8.605765 2.811738 11.105496 2.428651 2.426377 11.852464 11.495082 1.408581 1.410529 12.882860 12.557195 0.000000 9.509413 4.239193 14.486375 1.427059 8.690969 6.523851 9.733349 5.133411 7.370522 9.214256 7.211758 8.548888 10.754226 2.811424 11.797982 11.045247 2.428428 2.426197 12.981280 12.296306 1.408466 1.410407 13.219840 0.000000 2.118505 6.362451 6.668288 11.175035 2.157272 4.127883 1.117841 5.195478 2.807950 3.257174 4.793099 4.442501 2.903716 7.422473 2.946579 4.273204 7.895004 8.336830 4.307982 5.304097 9.140977 9.526563 5.325846 9.896100 0.000000 2.177092 6.875066 6.305102 12.065931 2.173824 4.599739 1.113787 5.946921 3.446281 2.621839 4.825049 4.017070 2.663565 8.094722 2.851385 3.859740 8.797563 8.872071 4.096498 4.854868 10.097863 10.163310 4.957515 10.728956 1.785769 0.000000 5.127763 2.177244 10.537270 6.301077 4.018922 2.174916 4.991118 1.114258 2.618463 4.827856 3.451059 4.598094 6.489412 2.685744 7.301708 7.222949 2.903943 3.868302 8.611767 8.541495 4.151928 4.877279 9.173683 4.998340 4.998335 6.008310 0.000000 6.195533 2.121462 11.788396 6.615087 4.426641 2.154574 5.681354 1.117666 3.229974 4.791802 2.831972 4.140261 7.612935 2.870850 8.343732 8.459706 2.887887 4.246596 9.714779 9.811868 4.246143 5.265140 10.388007 5.272435 5.705600 6.532945 1.786625 0.000000 2.867730 3.850053 8.327413 8.452096 2.157988 2.169381 2.711429 2.737761 1.091178 3.411667 3.419987 3.888327 4.224800 4.753651 4.961384 5.140903 5.242521 5.679198 6.297965 6.437591 6.461727 6.822550 6.942834 7.169053 2.729778 3.791143 2.363757 3.485709 0.000000 3.808824 6.085920 8.378588 11.684879 2.165795 3.891533 2.736624 5.400824 3.416513 1.088244 3.407615 2.156664 4.666689 7.478776 5.162622 5.563237 8.299161 8.251446 6.355176 6.687063 9.667824 9.625770 7.038760 10.274271 3.521100 2.366553 5.896679 5.856836 4.312640 0.000000 6.090053 2.826119 11.663996 8.270397 3.892404 2.162303 5.401830 2.722265 3.412634 3.415018 1.090928 2.163606 7.462205 4.162932 8.300721 8.206577 4.890134 5.076604 9.657068 9.575492 6.215070 6.360213 10.240362 6.857447 5.860844 5.896124 3.803687 2.780802 4.319804 4.310037 0.000000 1.025181 5.608480 6.135705 10.257647 2.500615 4.055179 2.097850 5.059712 2.935320 3.420151 4.679752 4.415207 2.059046 6.598640 3.335437 2.553587 7.495120 7.057914 4.485777 3.938324 8.645044 8.270149 4.732485 8.999703 2.937442 2.721506 4.927333 5.999018 2.921519 3.758453 5.677090 0.000000 5.676407 1.025613 11.083627 6.131026 4.462417 2.518953 5.704098 2.095590 3.458406 4.711276 2.943837 4.068246 7.019144 2.058371 8.141952 7.413499 3.334340 2.553069 9.410524 8.785196 4.484829 3.937825 9.705505 4.731532 6.208270 6.515167 2.687176 2.952644 3.802351 5.706859 2.916679 5.021506 0.000000 5.616657 5.009168 10.683913 10.622854 3.409347 3.410885 4.680639 4.678396 3.886638 2.157977 2.156309 1.089421 6.749171 6.428667 7.439077 7.521049 7.261056 7.199985 8.699814 8.771317 8.612491 8.558467 9.309499 9.199026 5.346627 4.693563 5.562484 4.898063 4.977740 2.479978 2.490643 5.287854 4.750813 0.000000 2.724601 8.439126 4.598737 12.995702 4.156147 6.329738 2.661240 7.378723 4.959268 5.046130 6.944688 6.395529 2.172858 9.430936 1.087560 3.426688 9.958074 10.193085 2.145415 3.895187 11.129243 11.341901 3.409328 11.780719 2.328493 2.549062 7.068905 7.976013 4.728860 4.909777 8.032931 3.705821 8.151073 7.175525 0.000000 2.669822 7.511710 4.599916 11.527094 4.798387 6.317184 4.043133 7.173572 5.247571 5.553655 6.910088 6.570704 2.173735 8.309500 3.424673 1.088264 9.273802 8.474538 3.892630 2.145937 10.265767 9.551768 3.410088 10.399857 4.733831 4.296091 6.919544 8.184518 5.053872 5.622549 7.849221 2.344997 6.796358 7.313837 4.331803 0.000000 7.731912 2.726520 13.117172 4.599819 6.398467 4.139494 7.512417 2.655943 5.054241 6.921401 4.912735 6.281238 9.097143 2.172883 9.893643 9.787885 1.087637 3.426713 11.202752 11.105510 2.145415 3.895260 11.766625 3.409263 7.468881 8.476227 2.609092 2.259779 4.949367 8.005153 4.667842 7.477783 3.704452 7.007646 9.606795 9.408459 0.000000 7.424624 2.669345 12.399258 4.599936 6.665388 4.825734 7.757974 4.042390 5.635883 6.966099 5.239806 6.325465 8.632702 2.173640 9.866391 8.738896 3.424531 1.088225 11.024640 10.024629 3.892531 2.145932 11.105405 3.409905 8.267775 8.602253 4.283598 4.722423 5.731619 7.907915 5.005001 6.665825 2.344505 6.888675 10.023691 7.942579 4.331877 0.000000 4.622864 10.665939 2.688743 14.953058 6.479523 8.680810 4.972043 9.698900 7.300480 7.264645 9.279957 8.648565 3.412834 11.589128 2.149478 3.892081 12.159585 12.214788 1.087749 3.425452 13.257637 13.310588 2.169853 13.806985 4.784240 4.666388 9.318606 10.362823 6.998195 6.953220 10.370659 5.442906 10.284995 9.348997 2.461391 4.980278 11.879843 11.967768 0.000000 4.594092 9.950285 2.688170 13.690887 6.915228 8.675328 5.834903 9.544578 7.502034 7.635914 9.261166 8.788862 3.416968 10.695999 3.895529 2.149101 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12.760852 4.912066 6.481364 3.814925 7.183970 5.181475 6.060225 7.385923 7.203325 1.424604 9.061487 2.435812 0.000000 8.057137 2.485870 12.843112 3.756360 6.829955 4.457461 8.009923 2.969554 5.483497 7.268754 5.127083 6.533059 9.167322 1.422814 10.140442 9.535468 0.000000 8.474269 2.453755 13.530319 3.748764 7.218943 4.911519 8.508814 3.815093 6.060550 7.387662 5.180566 6.479723 9.680154 1.424631 10.829347 9.934391 2.435636 0.000000 3.771934 9.843219 2.463339 14.769917 5.864718 7.880099 4.383008 8.749832 6.466619 6.893450 8.664394 8.233122 2.467047 10.973238 1.411892 2.810668 11.287569 12.027602 0.000000 3.748483 9.340960 2.461693 13.917910 6.214153 7.834557 4.991075 8.490166 6.511495 7.351849 8.759858 8.546593 2.468568 10.349324 2.817273 1.406230 10.749100 11.227899 2.435765 0.000000 9.397595 3.771334 14.012070 2.463167 8.239605 5.864402 9.403451 4.381065 6.887160 8.665425 6.471179 7.881390 10.464784 2.466913 11.452684 10.751420 1.411783 2.810202 12.557032 11.923113 0.000000 9.750873 3.749052 14.635591 2.461993 8.560749 6.214132 9.826685 4.991031 7.350788 8.762696 6.513023 7.836162 10.909354 2.469047 12.059877 11.098159 2.817554 1.406426 13.218590 12.347470 2.435676 0.000000 4.292801 10.211264 1.404935 14.903841 6.645381 8.481742 5.249541 9.224468 7.093216 7.741417 9.358487 9.031187 2.881687 11.265045 2.468406 2.463807 11.593151 12.237632 1.420506 1.424818 12.800744 13.378646 0.000000 10.196652 4.292896 14.889163 1.404934 9.041307 6.645395 10.257703 5.248543 7.737402 9.360972 7.097074 8.484539 11.296583 2.882007 12.374833 11.502784 2.468617 2.463755 13.492278 12.698565 1.420532 1.424817 13.668906 0.000000 2.095724 6.556352 6.479923 11.878709 2.160265 4.227195 1.110671 5.343479 2.919904 3.196142 4.830655 4.417505 2.752616 7.810624 2.779415 4.123563 8.174857 8.968598 4.130842 5.132222 9.551969 10.234642 5.162466 10.525571 0.000000 2.152699 6.950367 6.724896 12.544273 2.167088 4.634726 1.115544 5.996917 3.463075 2.624774 4.854399 4.036951 2.912534 8.314348 3.094191 4.211277 8.944080 9.290892 4.438939 5.274291 10.347930 10.644136 5.396492 11.152830 1.780604 0.000000 5.013667 2.152364 9.887574 6.713507 4.043142 2.168433 5.028390 1.115344 2.625859 4.850098 3.464242 4.620813 6.109451 2.905923 7.059529 6.588673 3.082899 4.205779 8.228109 7.829574 4.426568 5.266620 8.597613 5.385878 5.190583 6.031972 0.000000 6.064743 2.096725 11.186925 6.485633 4.424931 2.160996 5.661635 1.110708 3.190815 4.829639 2.921660 4.220807 7.267418 2.757006 8.044065 7.975665 2.785284 4.127658 9.299901 9.241699 4.136774 5.137495 9.869021 5.168361 5.724969 6.542157 1.780327 0.000000 2.746133 3.942993 7.849303 9.061928 2.171565 2.179841 2.741456 2.761678 1.097142 3.429967 3.440113 3.912560 3.873141 5.078095 4.746752 4.612873 5.437628 6.251298 5.988645 5.884178 6.793722 7.455730 6.503109 7.719771 2.913373 3.811958 2.367768 3.402677 0.000000 3.934064 6.157661 9.065086 11.826937 2.177373 3.934375 2.758461 5.458523 3.436529 1.096847 3.443226 2.181388 5.074506 7.559791 5.441476 6.244610 8.359907 8.403797 6.799312 7.451959 9.753403 9.788272 7.721417 10.426766 3.406135 2.361065 5.926002 5.904714 4.335996 0.000000 6.158197 2.747906 11.821187 7.865036 3.935984 2.175870 5.460033 2.747590 3.432373 3.447284 1.095804 2.183648 7.558407 3.881843 8.357757 8.401005 4.760458 4.620189 9.749740 9.783820 6.004379 5.895125 10.421928 6.517777 5.902452 5.931002 3.817996 2.921493 4.342261 4.353447 0.000000 1.020739 5.798933 6.215086 11.051521 2.602605 4.123017 2.120699 5.068831 2.929276 3.659354 4.857387 4.666718 2.083081 7.021850 3.361997 2.627317 7.705133 7.872180 4.539575 4.022810 9.022358 9.158325 4.831801 9.706179 2.963135 2.713391 4.770781 5.933544 2.768373 4.037117 5.864172 0.000000 6.030496 1.020785 11.375534 6.215451 4.682861 2.598072 5.988397 2.121089 3.662228 4.852050 2.917515 4.106423 7.320097 2.082668 8.448785 7.723009 3.361349 2.627841 9.712599 9.086456 4.538946 4.023490 10.026053 4.831967 6.558940 6.706946 2.715799 2.962745 4.050768 5.858034 2.760639 5.429713 0.000000 5.747526 5.014410 11.284107 10.354425 3.445036 3.446070 4.730980 4.728652 3.911334 2.178215 2.175516 1.095867 7.084791 6.291716 7.663264 8.118085 7.203651 6.952001 9.064226 9.446578 8.493419 8.281062 9.899030 9.000608 5.298352 4.716768 5.592153 5.008505 5.008416 2.508682 2.516283 5.584775 4.743016 0.000000 2.750434 8.562313 4.622162 13.789205 4.139434 6.338163 2.650406 7.395715 4.961057 5.038559 6.948491 6.395613 2.191655 9.791037 1.094793 3.439034 10.144728 10.904785 2.160652 3.911620 11.489866 12.160037 3.445906 12.456862 2.218867 2.621151 7.083966 7.843169 4.739199 4.901188 8.037654 3.726449 8.479547 7.177701 0.000000 2.677147 7.459600 4.625503 12.065197 4.953090 6.210641 4.138323 6.800439 5.038807 6.080569 7.141103 7.082610 2.183673 8.457562 3.434337 1.097841 9.001411 9.226559 3.908415 2.165950 10.173011 10.363751 3.451221 10.827729 4.621283 4.624124 6.186095 7.685145 4.464674 6.375907 8.092587 2.430924 7.106642 8.004698 4.355511 0.000000 7.600967 2.748961 12.259474 4.622344 6.398004 4.138252 7.497221 2.647143 5.030146 6.946380 4.964541 6.334375 8.660702 2.191195 9.532153 9.104805 1.094741 3.438608 10.657816 10.279936 2.160986 3.911858 11.026657 3.446305 7.530611 8.472015 2.608077 2.224220 4.892431 8.038037 4.752709 7.376791 3.724868 7.084966 9.491312 8.674591 0.000000 8.362006 2.677936 13.514026 4.625817 7.101823 4.952526 8.406994 4.139364 6.083798 7.143215 5.035324 6.207783 9.598614 2.183695 10.792765 9.834059 3.434246 1.097915 12.010806 11.155406 3.908024 2.165995 12.204449 3.451164 8.986978 9.097275 4.621738 4.624422 6.387304 8.095017 4.467098 7.675782 2.431946 6.589667 10.882096 9.085799 4.355083 0.000000 4.652720 10.669061 2.704483 15.616634 6.522783 8.606064 5.020343 9.509904 7.198341 7.472374 9.336377 8.835392 3.452764 11.810786 2.169613 3.908102 12.074481 12.912465 1.097514 3.435551 13.351087 14.106180 2.182218 14.338367 4.611593 4.963325 9.019825 9.977010 6.763470 7.290370 10.424851 5.493011 10.583270 9.620255 2.469241 5.005882 11.389422 12.920383 0.000000 4.619082 9.828515 2.701101 14.147846 7.077435 8.530917 5.949012 9.078503 7.269694 8.216780 9.494244 9.352717 3.454952 10.756550 3.914670 2.166878 11.160366 11.553751 3.435268 1.097478 12.266964 12.616259 2.186779 12.977217 6.150778 6.256524 8.360433 9.878406 6.596414 8.353906 10.481749 4.719797 9.537925 10.257373 5.009056 2.480760 10.748861 11.468583 4.350810 0.000000 9.938997 4.651903 14.331669 2.704092 8.838676 6.522461 9.935166 5.017812 7.464074 9.337099 7.204273 8.608151 10.939461 3.452559 11.854768 11.233093 2.169352 3.907660 12.910198 12.344998 1.097540 3.435470 13.163520 2.182194 9.973317 10.917567 4.949588 4.617417 7.280690 10.428665 6.780907 9.645755 5.492165 9.250273 11.877633 10.708873 2.469561 5.005517 13.661301 12.691280 0.000000 10.531183 4.619768 15.407692 2.701833 9.368564 7.077387 10.642739 5.949241 8.216822 9.497709 7.270481 8.533236 11.691763 3.455411 12.887511 11.822975 3.914998 2.167154 14.042683 13.072009 3.435342 1.097528 14.155654 2.186957 11.118303 11.415754 6.249718 6.155763 8.359528 10.486627 6.605879 9.874022 4.720687 8.898304 13.016469 11.033855 5.009342 2.480811 14.957545 13.292359 4.350926 0.000000 6.285192 12.224294 1.014688 16.823118 8.515357 10.426693 7.051645 11.166540 9.022027 9.558286 11.286248 10.894676 4.886383 13.260334 4.089601 4.571420 13.500905 14.277472 2.685410 3.382495 14.686279 15.394563 2.112747 15.614235 6.791811 7.076322 10.519362 11.729730 8.425286 9.434161 12.362309 6.903131 12.087205 11.724898 4.780045 5.519825 12.865610 14.282373 2.496290 3.712464 14.971953 16.195970 0.000000 6.270810 11.934515 1.014679 16.291129 8.686395 10.397616 7.330848 11.017868 9.040690 9.795042 11.334186 11.061345 4.882886 12.892105 4.576710 4.077760 13.178675 13.799200 3.382335 2.679329 14.299337 14.863728 2.112677 15.126399 7.260076 7.471021 10.295317 11.692574 8.368273 9.775956 12.376853 6.665369 11.729049 11.934138 5.515431 4.780892 12.639785 13.772506 3.715444 2.487625 14.623191 15.599447 1.743040 0.000000 12.173784 6.271294 16.753675 1.014655 11.072499 8.686761 12.294511 7.330025 9.791252 11.338374 9.045696 10.403660 13.252357 4.883393 14.379245 13.360859 4.576777 4.078249 15.468445 14.527876 3.382148 2.679688 15.564287 2.112589 12.603483 13.170932 7.459878 7.266252 9.774142 12.383645 8.384387 11.620685 6.665994 10.833257 14.506136 12.614409 5.515621 4.781503 16.343897 14.719799 3.715022 2.488505 17.515417 16.925356 0.000000 11.978979 6.284619 16.374544 1.014674 10.901168 8.514854 12.060248 7.049419 9.551535 11.288462 9.027148 10.431079 12.999321 4.886205 14.025322 13.163004 4.089038 4.571287 15.074982 14.278792 2.684878 3.382609 15.219122 2.112591 12.218777 13.005680 7.063390 6.796958 9.427621 12.367612 8.441885 11.550138 6.902877 10.952701 14.115155 12.509578 4.779733 5.519831 15.889478 14.514130 2.495457 3.713140 17.081278 16.580809 1.743206 0.000000 0.4297307 0.0656143 0.0589781 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= 262 262 262 262 262 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 13067 LenP2D= 40108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.04D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 260 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -992.599509137902 -992.744135329054 -0.144626191152 -992.978232940922 -0.234097611868 -992.974762149145 0.003470791777 -992.985128189647 -0.010366040502 -992.985947650006 -0.000819460360 -992.985969640292 -0.000021990286 -992.985973799999 -0.000004159706 -992.985828471108 0.000145328891 -992.985828879836 -0.000000408728 -992.985828853555 0.000000026281 -992.985829117872 -0.000000264317 -992.985829121004 -0.000000003131 -992.985829121332 -0.000000000329 -992.985829121415 -0.000000000082 -992.985829121444 -0.000000000030 -992.985829121 16 9.886029316760e+02 -5.797395225209e+03 2.071583437938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77958876e-01 -5.28603060e-01 6.88206163e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010473287 -0.012287716 0.004398952 0.004881042 0.010546472 -0.012278178 -0.005869988 -0.008372303 0.004072141 0.002983772 -0.010101184 0.003660165 0.013992615 0.001641210 -0.004156832 -0.009122001 0.007466018 -0.006658598 0.000409611 0.007480830 -0.011451722 -0.010765444 -0.007275021 -0.000410583 -0.000548068 0.003038807 -0.001682744 0.004261571 -0.002827327 0.001759672 -0.007229618 -0.004526529 0.003611857 -0.001481706 -0.009093770 0.007243330 -0.020925131 0.002200049 -0.000840235 0.009918909 -0.015022199 0.010994985 -0.004545184 -0.006104939 -0.002209853 -0.003427041 -0.001716408 0.000161951 0.004979826 -0.004913741 -0.003074786 0.002628749 -0.002828388 0.000711160 0.004502910 0.001728330 0.000466946 0.004117448 0.002392689 0.000905652 -0.003296338 0.003391883 -0.000673480 -0.003169210 0.003475472 0.000136742 0.015103270 0.011129303 -0.003563346 -0.012162556 0.014321642 -0.004599914 0.000200227 -0.001387354 0.004580224 -0.000998458 0.001627762 0.002030200 0.000313324 0.000135279 0.002328965 0.002818164 0.003341068 0.002062592 -0.000241528 0.002586881 -0.002238999 0.005197352 -0.001570861 0.000889292 -0.003112278 -0.000704471 0.000332278 -0.001146027 0.001523352 0.000629071 -0.000261531 -0.000706877 0.002103735 -0.000265440 -0.003686713 0.002511478 -0.001426486 -0.003325135 -0.002908321 -0.004846787 0.000814053 0.003634126 0.001411730 -0.002892491 -0.003114035 0.003588790 -0.000943887 0.004899273 0.004538978 -0.000941061 -0.003920047 0.002116635 0.004236425 0.003862254 -0.003376543 0.000661820 -0.005006429 -0.002005950 0.004328986 0.003886447 0.007106330 -0.003385585 -0.009747065 0.001097855 0.009146009 0.008535893 -0.001712760 0.007785627 0.009690799 -0.004706322 -0.000386007 -0.011565013 0.020925131 0.005858683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.002416055448 -993.002514775996 -0.000098720548 -993.002571347928 -0.000056571932 -993.002569073654 0.000002274274 -993.002572389863 -0.000003316209 -993.002572367842 0.000000022021 -993.002572416698 -0.000000048856 -993.002572417909 -0.000000001211 -993.002572418180 -0.000000000271 -993.002572418168 0.000000000012 -993.002572418 10 9.878082225940e+02 -5.760428760474e+03 2.053765177756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.994673 -13.993949 -13.989454 -13.988959 -9.931413 -9.930189 -9.928770 -9.928185 -9.923600 -9.922904 -9.917277 -9.916829 -9.907970 -9.906379 -9.903704 -9.903392 -9.887319 -9.886951 -9.886812 -9.886457 -9.885394 -9.885073 -9.884703 -9.884336 -0.841017 -0.839603 -0.819511 -0.818985 -0.779960 -0.740559 -0.736055 -0.700547 -0.686259 -0.659676 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1.343574 1.359450 1.393050 1.406950 1.418968 1.457143 1.487563 1.490587 1.574085 1.591587 22.287999 22.302233 22.362530 22.543009 22.554982 22.565408 22.566088 22.594893 22.595523 22.633810 22.644291 22.650749 22.651361 22.678542 22.714347 22.721687 22.723533 22.789326 22.794305 22.795401 31.506395 31.507089 31.569132 31.569719 22.046524 22.046533 22.047540 22.047541 15.957697 15.957742 15.958000 15.958000 15.957304 15.957294 15.954962 15.954906 15.955560 15.954913 15.954532 15.953543 15.955172 15.955605 15.955201 15.955620 15.955459 15.955198 15.955410 15.955223 1.784017 1.799097 1.844758 1.845490 1.518575 1.572173 1.597904 1.625993 1.601077 1.577137 1.578011 1.698072 1.741280 1.600962 1.596914 1.387226 1.381438 1.460541 1.591461 1.539352 1.475212 1.177292 1.171936 1.208343 1.362966 1.280958 1.577950 1.477132 1.266457 1.446943 1.387862 1.232498 1.146399 1.260448 1.242268 1.302438 1.362941 1.344751 1.368451 1.335304 1.273371 1.288600 1.508901 1.440426 1.105966 1.076236 1.090214 1.466896 1.458268 1.363072 1.365891 1.266236 1.254810 1.167113 1.230070 1.128143 1.127791 1.502813 1.495047 1.609309 1.609435 1.406299 1.425461 1.347827 1.349900 1.644739 1.646410 1.297919 1.281701 1.218803 1.227811 1.570136 1.186420 1.250955 1.323612 1.155718 1.219363 1.196170 1.183969 1.643872 1.671791 1.218551 1.446144 1.331334 1.357864 1.194371 1.343190 1.336985 1.271505 1.264910 1.431820 1.382866 1.442462 1.483182 1.400903 1.477575 1.311440 1.097702 1.207355 1.265947 1.862482 1.502808 1.127146 1.747342 1.243055 1.313254 1.550609 1.270439 1.522170 1.545981 1.472851 1.346014 1.342056 1.446238 1.475209 1.403025 1.298968 1.395100 1.546494 1.387268 1.503217 1.481594 1.455613 1.666224 1.689510 1.758169 1.925432 1.656573 1.555229 1.673174 1.751042 1.513142 1.796306 1.603940 1.639531 1.832710 2.055360 2.183403 1.880348 1.868662 2.131835 1.877671 1.616304 1.947438 2.397111 1.781800 1.976071 2.098247 2.054267 2.283160 2.310751 2.342773 2.188861 1.862309 1.978696 1.979855 1.718968 1.592357 1.934982 1.929431 2.080798 2.284055 1.860710 1.935610 2.091318 2.320985 2.546560 3.136281 2.247492 2.370993 2.457928 2.842567 3.128366 2.860225 2.052739 1.925717 2.549533 2.373716 2.249410 2.246235 2.320679 2.302355 2.288385 2.391609 2.419081 2.799197 2.806572 2.467101 2.808959 2.760337 2.697384 2.624349 2.755814 3.099313 3.159515 2.960681 2.895175 2.884543 2.916200 2.924079 2.991389 2.941967 2.994263 2.884810 2.711677 2.832642 2.904035 2.925255 3.032185 3.076662 3.017052 2.844999 2.657184 2.684425 2.594272 2.711137 2.616671 2.555636 2.535827 2.623220 2.607373 2.697623 2.710174 2.689363 2.766062 2.767850 2.665574 2.799625 3.297558 3.405364 3.105899 2.948520 3.011592 3.098199 3.954721 3.853202 57.411367 57.411969 57.408463 57.414509 57.409007 57.409753 57.409696 57.408094 57.408104 57.402121 57.395473 57.390735 57.390715 57.384977 57.397753 57.397026 57.396894 57.382436 57.381273 57.381518 80.071349 80.071355 80.070104 80.069941 9.878082225939D+02 PT5698.300S 2017-10-22T23:19:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.396316 -0.395142 -0.636971 -0.635145 0.417987 0.422714 -0.525871 -0.524234 -0.586484 -0.466131 -0.383071 -0.220076 0.407946 0.407334 -0.311023 -0.410280 -0.310200 -0.408389 -0.403683 -0.374561 -0.403994 -0.372170 0.384885 0.380273 0.213851 0.216735 0.223876 0.212373 0.275364 0.247549 0.268607 0.267828 0.265122 0.231083 0.238557 0.221150 0.235679 0.220989 0.224059 0.224527 0.223766 0.224255 0.277637 0.276379 0.276133 0.277083 0.00000 -9.93019 -9.92877 -9.92819 -9.92360 -9.92290 -9.91728 -9.91683 -9.90797 -9.90638 -9.90370 -9.90339 -9.88732 -9.88695 -9.88681 -9.88646 -9.88539 -9.88507 -9.88470 -9.88434 -0.84102 -0.83960 -0.81951 -0.81899 -0.77996 -0.74056 -0.73606 -0.70055 -0.68626 -0.65968 -0.65899 -0.64485 -0.63889 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0.38547 0.38733 0.38925 0.39856 0.40087 0.40663 0.41293 0.41626 0.41763 0.41965 0.42367 0.43079 0.43286 0.43861 0.44316 0.44500 0.44823 0.45188 0.45660 0.45765 0.46496 0.46808 0.47402 0.47936 0.48855 0.49637 0.50058 0.50867 0.51941 0.52686 0.52812 0.54037 0.54827 0.54912 0.59609 0.60776 0.62549 0.62974 0.63750 0.64436 0.64581 0.64702 0.65411 0.66305 0.66585 0.66954 0.67757 0.70048 0.70321 0.71652 0.73928 0.74359 0.75826 0.78833 0.81661 0.81719 0.82560 0.84305 0.85927 0.87584 0.89138 0.91084 0.91672 0.91713 0.92381 0.93921 0.94589 0.95668 0.95973 0.96396 0.97381 0.98150 0.98706 1.01290 1.02045 1.03376 1.04559 1.05737 1.06054 1.07552 1.08064 1.08951 1.10277 1.10898 1.13430 1.15800 1.17150 1.17378 1.21055 1.21354 1.25219 1.26809 1.28522 1.32016 1.33280 1.34357 1.35945 1.39305 1.40695 1.41897 1.45714 1.48756 1.49059 1.57409 1.59159 22.28800 22.30223 22.36253 22.54301 22.55498 22.56541 22.56609 22.59489 22.59552 22.63381 22.64429 22.65075 22.65136 22.67854 22.71435 22.72169 22.72353 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15909 0.83120 0.81126 0.75265 1.03529 0.99774 1.08374 0.27026 0.19569 0.29323 1.15909 0.83120 0.81143 0.75143 0.97332 1.19397 0.94908 0.16485 0.46265 0.13340 1.15901 0.83145 0.80726 0.75387 1.00302 1.02054 1.13395 0.27681 0.28454 0.43769 1.15901 0.83145 0.80725 0.75380 1.00047 1.17501 0.98206 0.27449 0.50192 0.22269 1.17440 0.81394 0.75324 0.41320 0.89749 0.89751 0.78629 -0.15334 -0.15196 0.13956 1.17440 0.81393 0.75331 0.41473 0.91306 0.88339 0.78461 -0.18122 -0.14294 0.15959 1.17427 0.81418 0.72634 0.69924 0.89619 0.82171 0.93542 0.13595 0.10607 0.19593 1.17427 0.81419 0.72672 0.69757 0.86228 0.92673 0.86447 0.10722 0.20189 0.12503 1.17436 0.81391 0.74675 0.59535 0.91560 0.91452 0.78953 0.11641 0.28101 0.24715 1.17439 0.81405 0.75092 0.56814 0.92841 0.89405 0.78901 0.14956 0.15814 0.23287 1.17438 0.81402 0.75062 0.56765 0.94495 0.88240 0.78571 0.20626 0.05981 0.20990 1.17441 0.81412 0.75480 0.52030 0.91494 0.90687 0.78278 -0.03914 0.15543 0.23202 1.17437 0.81418 0.76309 0.29621 0.83032 0.88864 0.86117 -0.06008 -0.10194 0.06991 1.17437 0.81418 0.76310 0.29683 0.83226 0.81498 0.93300 -0.02760 0.11905 -0.17747 1.17432 0.81416 0.74611 0.52379 0.88251 0.90584 0.84410 0.08221 0.16729 0.20159 1.17434 0.81415 0.74546 0.53818 0.90095 0.87744 0.84852 0.18373 0.09816 0.22898 1.17432 0.81416 0.74617 0.52421 0.90208 0.82463 0.90578 0.08444 0.24034 0.12305 1.17434 0.81415 0.74547 0.53769 0.88678 0.83012 0.90983 0.12502 0.24394 0.14180 1.17432 0.81413 0.74202 0.54977 0.89972 0.87927 0.85073 0.21274 0.09202 0.21991 1.17433 0.81417 0.74525 0.53083 0.88655 0.89789 0.84397 0.13695 0.18262 0.19096 1.17432 0.81413 0.74201 0.55007 0.88941 0.83407 0.90630 0.15106 0.26040 0.11319 1.17433 0.81417 0.74519 0.53071 0.89771 0.83030 0.90028 0.17206 0.24300 0.09593 1.17440 0.81417 0.76438 0.30947 0.82755 0.88432 0.85396 -0.03663 -0.10366 0.01212 1.17440 0.81417 0.76436 0.30947 0.82200 0.80810 0.93578 -0.01932 0.12953 -0.23857 0.51146 0.26962 0.51360 0.27463 0.51363 0.26907 0.51137 0.26937 0.51344 0.21448 0.51600 0.24454 0.51353 0.21946 0.49963 0.21811 0.49965 0.21864 0.51610 0.25715 0.51876 0.25049 0.51618 0.27054 0.51876 0.24982 0.51621 0.27117 0.51615 0.27513 0.51591 0.27426 0.51613 0.27515 0.51593 0.27457 0.49710 0.20589 0.49710 0.20669 0.49715 0.20687 0.49709 0.20586 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.430133 -0.430439 -0.708149 -0.708155 0.429663 0.427134 -0.505281 -0.500358 -0.594586 -0.459535 -0.395696 -0.216521 0.464130 0.457299 -0.341924 -0.409907 -0.339193 -0.409144 -0.434638 -0.403523 -0.434960 -0.403687 0.499939 0.500075 0.218924 0.211765 0.217302 0.219266 0.272080 0.239459 0.267016 0.282259 0.281703 0.226751 0.230751 0.213281 0.231419 0.212621 0.208723 0.209823 0.208713 0.209494 0.297008 0.296214 0.295977 0.297043 0.00000 1.21248051e-01 2.96687265e-01 1.58462084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3082 0.7541 0.4028 0.9088 -104.5782 -131.5836 -135.1535 -3.4408 -5.5500 -1.4658 19.1935 -7.8118 -11.3817 -3.4408 -5.5500 -1.4658 -6.8106 -6.0059 5.4723 48.3705 223.0988 -68.4136 -37.2551 6.0333 18.5713 25.2819 -14606.5018 -2654.4627 -639.1322 -296.9237 -444.3921 209.6258 79.7803 303.8424 140.9639 -3045.8939 -3135.0607 -582.8961 -39.9076 186.9728 -85.1072 0 -993.0025724 8.87E-9 1.031E-5 14.2699301,-5.8078864,-8.4620437,-2.5581523,-4.126293,-1.0897536 C01 [X(C20H22N4)] 0.1212481 0.2966873 0.1584621 @ 0.000035968 -0.000020379 -0.000000124 -0.000007329 0.000035152 -0.000021230 0.000006630 0.000003576 -0.000005867 -0.000004783 0.000010503 -0.000001945 -0.000011091 0.000020048 -0.000012437 0.000000666 -0.000010895 0.000004589 0.000003534 0.000017401 0.000006726 -0.000010386 0.000007309 -0.000001846 0.000006327 -0.000010667 0.000013959 -0.000013572 -0.000013277 -0.000001915 -0.000003188 0.000007128 -0.000000067 0.000016028 -0.000001069 0.000004714 -0.000045061 -0.000002358 0.000005199 0.000024579 -0.000029276 0.000014056 0.000022839 0.000000551 -0.000011382 0.000010274 0.000002684 -0.000001551 -0.000012427 0.000008858 -0.000007723 -0.000003857 0.000005733 0.000002526 -0.000006669 0.000006372 0.000006734 0.000000923 -0.000005327 -0.000007102 0.000000700 -0.000001715 0.000009044 0.000001262 0.000003008 -0.000011428 -0.000023703 -0.000016167 0.000004575 0.000022275 -0.000023330 0.000002871 -0.000004118 -0.000005291 0.000006096 -0.000002348 0.000003278 0.000005793 -0.000001507 -0.000004680 0.000006788 0.000002589 -0.000002627 0.000004735 -0.000000993 0.000001452 -0.000002740 0.000002904 0.000001223 0.000005158 -0.000000460 0.000000080 0.000001667 -0.000004500 0.000003400 -0.000008180 -0.000002634 -0.000008603 0.000000467 -0.000001408 0.000001126 0.000002491 -0.000000029 0.000000187 0.000001431 -0.000000732 0.000001082 0.000000018 0.000001039 -0.000003751 -0.000000926 -0.000000025 0.000004064 0.000002449 0.000001723 -0.000003822 -0.000000522 0.000000697 0.000002791 -0.000002309 0.000002047 0.000001768 -0.000002768 -0.000000289 0.000001919 0.000002014 0.000010967 -0.000004362 -0.000010232 0.000003965 0.000011772 0.000003323 -0.000010400 0.000002424 0.000008929 -0.000006423 0.000002707 -0.000014062 296.2407999999998 AuxInfo=1/0/N:12,10,11,19,20,21,22,15,16,17,18,9,7,8,5,6,23,24,13,14,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46NNNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s5;s6;s10s11;s1;s2;s13;s13;s14;s14;s15;s16;s17;s18;s3s19s20;s4s21s22;s7;s7;s8;s8;s9;s10;s11;s1;s2;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000193068 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2407999999998 0 1 AuxInfo=1/0/N:12,10,11,19,20,21,22,15,16,17,18,9,7,8,5,6,23,24,13,14,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46NNNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s5;s6;s10s11;s1;s2;s13;s13;s14;s14;s15;s16;s17;s18;s3s19s20;s4s21s22;s7;s7;s8;s8;s9;s10;s11;s1;s2;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17012.inp" -scrdir="/scratch/" chk=000193068-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 000193068 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000038 0.069113 0.025536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.150983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.8527740714 284 664 284 85 85 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:12,10,11,19,20,21,22,15,16,17,18,9,7,8,5,6,23,24,13,14,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46NNNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s5;s6;s10s11;s1;s2;s13;s13;s14;s14;s15;s16;s17;s18;s3s19s20;s4s21s22;s7;s7;s8;s8;s9;s10;s11;s1;s2;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.269172 0.000000 5.697621 11.550300 0.000000 11.543769 5.697718 16.089972 0.000000 2.470526 4.830968 8.040322 10.436138 0.000000 4.338016 2.469160 9.863424 8.040357 2.468860 0.000000 1.465092 6.146307 6.627301 11.635625 1.524313 3.862242 0.000000 5.337069 1.465668 10.560406 6.626037 3.864931 1.524345 5.105084 0.000000 2.981628 3.647416 8.476329 9.119933 1.419078 1.413701 2.554814 2.552692 0.000000 3.646205 5.093844 9.124669 10.761668 1.414916 2.837549 2.554416 4.361677 2.440935 0.000000 5.095157 2.977146 10.758624 8.480988 2.840208 1.420172 4.364311 2.554777 2.442414 2.450453 0.000000 4.815791 4.328488 10.426790 9.867927 2.454510 2.453577 3.854884 3.850970 2.815469 1.414906 1.410713 0.000000 1.411727 7.537042 4.286617 12.607682 3.809312 5.682771 2.523778 6.572814 4.300483 4.945428 6.493408 6.183640 0.000000 7.502642 1.411489 12.563374 4.286937 6.195963 3.808477 7.465072 2.523268 4.943681 6.493432 4.300191 5.678765 8.702493 0.000000 2.486460 8.584312 3.756383 13.686897 4.457916 6.534781 2.971374 7.489383 5.123808 5.489063 7.268839 6.822947 1.422808 9.768170 0.000000 2.453338 8.004265 3.748528 12.760852 4.912066 6.481365 3.814925 7.183971 5.181475 6.060226 7.385923 7.203326 1.424604 9.061487 2.435812 0.000000 8.057137 2.485870 12.843111 3.756360 6.829955 4.457460 8.009923 2.969554 5.483497 7.268754 5.127083 6.533058 9.167321 1.422814 10.140442 9.535468 0.000000 8.474268 2.453756 13.530319 3.748763 7.218942 4.911519 8.508815 3.815093 6.060550 7.387662 5.180566 6.479723 9.680153 1.424631 10.829347 9.934391 2.435636 0.000000 3.771935 9.843219 2.463339 14.769917 5.864719 7.880100 4.383008 8.749833 6.466619 6.893451 8.664394 8.233123 2.467048 10.973238 1.411892 2.810668 11.287569 12.027602 0.000000 3.748484 9.340960 2.461693 13.917909 6.214153 7.834557 4.991075 8.490166 6.511495 7.351849 8.759858 8.546594 2.468568 10.349324 2.817273 1.406229 10.749099 11.227898 2.435766 0.000000 9.397595 3.771334 14.012070 2.463167 8.239605 5.864402 9.403452 4.381065 6.887161 8.665425 6.471179 7.881390 10.464784 2.466913 11.452685 10.751420 1.411783 2.810202 12.557032 11.923112 0.000000 9.750873 3.749052 14.635591 2.461993 8.560749 6.214132 9.826685 4.991031 7.350788 8.762697 6.513023 7.836163 10.909354 2.469048 12.059877 11.098160 2.817554 1.406426 13.218591 12.347470 2.435676 0.000000 4.292802 10.211264 1.404935 14.903841 6.645381 8.481743 5.249541 9.224469 7.093216 7.741418 9.358487 9.031188 2.881687 11.265045 2.468406 2.463807 11.593151 12.237632 1.420506 1.424819 12.800744 13.378646 0.000000 10.196651 4.292896 14.889163 1.404934 9.041306 6.645394 10.257703 5.248543 7.737402 9.360972 7.097074 8.484539 11.296582 2.882007 12.374832 11.502784 2.468617 2.463754 13.492278 12.698564 1.420532 1.424817 13.668905 0.000000 2.095724 6.556352 6.479923 11.878709 2.160265 4.227195 1.110671 5.343478 2.919903 3.196143 4.830654 4.417505 2.752616 7.810624 2.779416 4.123563 8.174857 8.968598 4.130842 5.132222 9.551969 10.234643 5.162466 10.525571 0.000000 2.152699 6.950367 6.724895 12.544272 2.167088 4.634726 1.115543 5.996917 3.463074 2.624775 4.854399 4.036952 2.912534 8.314348 3.094191 4.211277 8.944080 9.290892 4.438939 5.274291 10.347930 10.644136 5.396492 11.152829 1.780603 0.000000 5.013667 2.152363 9.887574 6.713507 4.043142 2.168433 5.028391 1.115344 2.625860 4.850098 3.464243 4.620813 6.109451 2.905922 7.059530 6.588673 3.082898 4.205778 8.228110 7.829574 4.426568 5.266619 8.597613 5.385877 5.190584 6.031972 0.000000 6.064743 2.096725 11.186925 6.485633 4.424931 2.160996 5.661636 1.110707 3.190815 4.829639 2.921660 4.220806 7.267418 2.757007 8.044065 7.975665 2.785284 4.127658 9.299902 9.241699 4.136774 5.137496 9.869021 5.168361 5.724969 6.542157 1.780327 0.000000 2.746133 3.942992 7.849302 9.061927 2.171565 2.179841 2.741457 2.761679 1.097143 3.429968 3.440114 3.912561 3.873141 5.078095 4.746753 4.612874 5.437628 6.251297 5.988646 5.884178 6.793722 7.455730 6.503109 7.719770 2.913373 3.811959 2.367768 3.402677 0.000000 3.934064 6.157661 9.065086 11.826937 2.177373 3.934376 2.758461 5.458523 3.436529 1.096847 3.443226 2.181388 5.074506 7.559791 5.441476 6.244610 8.359907 8.403797 6.799313 7.451959 9.753403 9.788272 7.721418 10.426766 3.406135 2.361065 5.926002 5.904713 4.335997 0.000000 6.158196 2.747907 11.821186 7.865036 3.935983 2.175870 5.460033 2.747590 3.432373 3.447284 1.095803 2.183647 7.558407 3.881843 8.357757 8.401006 4.760459 4.620189 9.749740 9.783820 6.004379 5.895125 10.421928 6.517777 5.902451 5.931001 3.817996 2.921493 4.342261 4.353447 0.000000 1.020739 5.798933 6.215085 11.051521 2.602605 4.123017 2.120699 5.068831 2.929276 3.659355 4.857387 4.666719 2.083081 7.021849 3.361997 2.627317 7.705133 7.872180 4.539576 4.022809 9.022358 9.158325 4.831801 9.706178 2.963136 2.713391 4.770781 5.933544 2.768374 4.037118 5.864172 0.000000 6.030495 1.020786 11.375534 6.215451 4.682860 2.598072 5.988397 2.121089 3.662228 4.852049 2.917516 4.106423 7.320096 2.082668 8.448785 7.723010 3.361349 2.627841 9.712600 9.086456 4.538946 4.023490 10.026053 4.831967 6.558940 6.706946 2.715799 2.962745 4.050768 5.858034 2.760639 5.429713 0.000000 5.747526 5.014411 11.284107 10.354425 3.445036 3.446070 4.730981 4.728652 3.911334 2.178215 2.175516 1.095867 7.084792 6.291716 7.663264 8.118086 7.203650 6.952001 9.064227 9.446578 8.493419 8.281062 9.899030 9.000608 5.298352 4.716769 5.592153 5.008505 5.008417 2.508682 2.516283 5.584775 4.743016 0.000000 2.750434 8.562313 4.622162 13.789205 4.139435 6.338163 2.650406 7.395715 4.961057 5.038560 6.948491 6.395614 2.191656 9.791037 1.094793 3.439034 10.144728 10.904785 2.160653 3.911620 11.489866 12.160037 3.445906 12.456862 2.218867 2.621151 7.083967 7.843169 4.739199 4.901188 8.037653 3.726449 8.479547 7.177701 0.000000 2.677147 7.459600 4.625503 12.065197 4.953090 6.210641 4.138322 6.800439 5.038806 6.080569 7.141103 7.082610 2.183672 8.457561 3.434337 1.097842 9.001410 9.226558 3.908415 2.165949 10.173010 10.363751 3.451222 10.827728 4.621283 4.624124 6.186094 7.685145 4.464674 6.375907 8.092586 2.430923 7.106642 8.004698 4.355511 0.000000 7.600966 2.748961 12.259474 4.622344 6.398004 4.138252 7.497222 2.647143 5.030147 6.946380 4.964541 6.334375 8.660702 2.191194 9.532154 9.104805 1.094741 3.438607 10.657817 10.279936 2.160986 3.911858 11.026657 3.446305 7.530611 8.472015 2.608077 2.224220 4.892431 8.038037 4.752709 7.376791 3.724868 7.084965 9.491312 8.674591 0.000000 8.362006 2.677937 13.514026 4.625817 7.101823 4.952526 8.406994 4.139364 6.083798 7.143215 5.035324 6.207783 9.598614 2.183695 10.792765 9.834059 3.434247 1.097916 12.010806 11.155406 3.908025 2.165996 12.204449 3.451164 8.986978 9.097275 4.621737 4.624422 6.387304 8.095017 4.467099 7.675782 2.431946 6.589667 10.882096 9.085799 4.355083 0.000000 4.652720 10.669060 2.704483 15.616633 6.522783 8.606063 5.020342 9.509904 7.198341 7.472374 9.336377 8.835392 3.452764 11.810786 2.169612 3.908102 12.074480 12.912465 1.097513 3.435551 13.351087 14.106180 2.182218 14.338367 4.611593 4.963324 9.019825 9.977010 6.763470 7.290369 10.424850 5.493011 10.583269 9.620254 2.469240 5.005882 11.389421 12.920383 0.000000 4.619083 9.828515 2.701101 14.147846 7.077435 8.530918 5.949012 9.078504 7.269694 8.216781 9.494244 9.352718 3.454952 10.756550 3.914670 2.166878 11.160366 11.553751 3.435269 1.097478 12.266964 12.616259 2.186780 12.977217 6.150779 6.256524 8.360433 9.878407 6.596415 8.353907 10.481749 4.719797 9.537925 10.257373 5.009056 2.480760 10.748862 11.468584 4.350810 0.000000 9.938996 4.651903 14.331668 2.704092 8.838675 6.522461 9.935166 5.017812 7.464075 9.337099 7.204273 8.608150 10.939461 3.452559 11.854768 11.233093 2.169352 3.907660 12.910198 12.344997 1.097540 3.435471 13.163520 2.182194 9.973316 10.917567 4.949588 4.617416 7.280690 10.428665 6.780907 9.645755 5.492165 9.250273 11.877633 10.708873 2.469561 5.005517 13.661300 12.691281 0.000000 10.531184 4.619768 15.407692 2.701833 9.368564 7.077387 10.642740 5.949241 8.216822 9.497709 7.270481 8.533236 11.691763 3.455411 12.887512 11.822976 3.914999 2.167154 14.042684 13.072009 3.435342 1.097527 14.155655 2.186957 11.118303 11.415754 6.249718 6.155763 8.359528 10.486627 6.605880 9.874023 4.720688 8.898305 13.016469 11.033855 5.009342 2.480812 14.957545 13.292360 4.350926 0.000000 6.285193 12.224294 1.014689 16.823119 8.515358 10.426694 7.051645 11.166540 9.022028 9.558287 11.286248 10.894677 4.886384 13.260334 4.089602 4.571420 13.500906 14.277472 2.685410 3.382496 14.686279 15.394563 2.112747 15.614235 6.791812 7.076322 10.519363 11.729730 8.425287 9.434162 12.362309 6.903131 12.087205 11.724899 4.780046 5.519825 12.865610 14.282374 2.496291 3.712464 14.971953 16.195971 0.000000 6.270810 11.934515 1.014679 16.291129 8.686395 10.397616 7.330848 11.017868 9.040690 9.795043 11.334186 11.061346 4.882886 12.892105 4.576709 4.077759 13.178675 13.799200 3.382334 2.679329 14.299338 14.863728 2.112677 15.126399 7.260076 7.471021 10.295318 11.692574 8.368273 9.775956 12.376853 6.665369 11.729049 11.934138 5.515431 4.780892 12.639785 13.772506 3.715444 2.487625 14.623191 15.599448 1.743040 0.000000 12.173784 6.271294 16.753675 1.014655 11.072498 8.686761 12.294511 7.330025 9.791253 11.338374 9.045696 10.403660 13.252357 4.883393 14.379246 13.360859 4.576777 4.078249 15.468446 14.527875 3.382148 2.679688 15.564288 2.112589 12.603483 13.170932 7.459878 7.266252 9.774142 12.383645 8.384387 11.620686 6.665994 10.833257 14.506136 12.614409 5.515621 4.781503 16.343897 14.719799 3.715023 2.488505 17.515417 16.925356 0.000000 11.978979 6.284619 16.374544 1.014674 10.901168 8.514854 12.060249 7.049420 9.551536 11.288462 9.027148 10.431079 12.999321 4.886205 14.025323 13.163004 4.089038 4.571287 15.074983 14.278792 2.684879 3.382609 15.219122 2.112591 12.218778 13.005680 7.063390 6.796958 9.427621 12.367612 8.441885 11.550138 6.902878 10.952701 14.115155 12.509578 4.779734 5.519831 15.889478 14.514130 2.495458 3.713140 17.081279 16.580810 1.743205 0.000000 C20H22N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:12,10,11,19,20,21,22,15,16,17,18,9,7,8,5,6,23,24,13,14,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46NNNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s5;s6;s10s11;s1;s2;s13;s13;s14;s14;s15;s16;s17;s18;s3s19s20;s4s21s22;s7;s7;s8;s8;s9;s10;s11;s1;s2;s12;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4297306 0.0656143 0.0589781 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= 17766 NPrTT= 90670 LenC2= 13067 LenP2D= 40108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.04D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 260 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -992.624619365451 -992.766470362161 -0.141850996710 -992.994695892370 -0.228225530209 -992.988784117927 0.005911774443 -993.001720051947 -0.012935934020 -993.002518379503 -0.000798327556 -993.002532129340 -0.000013749837 -993.002536805692 -0.000004676353 -993.002518123315 0.000018682378 -993.002518549127 -0.000000425812 -993.002518513373 0.000000035754 -993.002518792491 -0.000000279118 -993.002518800039 -0.000000007548 -993.002518800439 -0.000000000399 -993.002518800539 -0.000000000100 -993.002518800508 0.000000000031 -993.002518801 16 9.878084895239e+02 -5.760429048141e+03 2.053765265746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518795. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 7.36D+02 1.29D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.86D+02 2.35D+00. 138 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 5.81D-01 6.77D-02. 138 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 4.84D-04 1.93D-03. 88 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 5.42D-08 2.05D-05. 7 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 6.35D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.52D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 650 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.755 -4.380 234.070 19.389 6.153 173.251 616.247 -16.163 433.424 54.277 18.372 348.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4140.200S 2017-10-22T23:36:56.000+02:00 -13.99467 -13.99395 -13.98945 -13.98896 -9.93141 -9.93019 -9.92877 -9.92818 -9.92359 -9.92290 -9.91727 -9.91682 -9.90796 -9.90637 -9.90369 -9.90339 -9.88732 -9.88695 -9.88681 -9.88646 -9.88539 -9.88507 -9.88471 -9.88434 -0.84102 -0.83961 -0.81951 -0.81899 -0.77995 -0.74055 -0.73605 -0.70054 -0.68626 -0.65968 -0.65899 -0.64485 -0.63889 -0.60510 -0.60272 -0.54999 -0.54932 -0.53952 -0.52797 -0.52430 -0.51487 -0.47609 -0.46681 -0.46292 -0.45919 -0.45189 -0.44637 -0.44484 -0.43211 -0.41288 -0.41117 -0.39446 -0.38571 -0.38127 -0.37571 -0.36408 -0.36262 -0.36023 -0.35733 -0.35601 -0.35410 -0.35172 -0.33019 -0.32914 -0.32567 -0.32447 -0.31427 -0.29969 -0.29854 -0.28658 -0.28558 -0.27534 -0.27382 -0.22626 -0.22273 -0.20798 -0.20735 -0.20033 -0.19926 -0.13165 -0.13102 -0.04246 -0.04016 -0.02069 -0.02003 0.01272 0.01338 0.06710 0.06843 0.07966 0.08214 0.08415 0.08943 0.10270 0.10575 0.10830 0.11525 0.11783 0.11869 0.12665 0.12693 0.13664 0.14506 0.15009 0.15180 0.15756 0.16496 0.16653 0.16903 0.16937 0.17182 0.17332 0.17877 0.18030 0.18755 0.19270 0.21830 0.22231 0.22452 0.23355 0.23586 0.23865 0.23977 0.26250 0.26767 0.27360 0.27781 0.28349 0.28493 0.29428 0.29497 0.29661 0.30262 0.30946 0.31265 0.31631 0.31750 0.32543 0.33572 0.34399 0.34754 0.35013 0.35384 0.35529 0.36191 0.36497 0.36716 0.36846 0.37006 0.37321 0.38311 0.38548 0.38734 0.38926 0.39859 0.40087 0.40666 0.41291 0.41627 0.41766 0.41964 0.42368 0.43077 0.43284 0.43862 0.44315 0.44507 0.44822 0.45186 0.45660 0.45767 0.46496 0.46809 0.47403 0.47936 0.48854 0.49637 0.50057 0.50867 0.51939 0.52686 0.52811 0.54037 0.54828 0.54913 0.59610 0.60778 0.62549 0.62976 0.63753 0.64438 0.64583 0.64702 0.65412 0.66313 0.66582 0.66957 0.67758 0.70049 0.70321 0.71654 0.73928 0.74359 0.75827 0.78833 0.81662 0.81719 0.82561 0.84305 0.85928 0.87581 0.89139 0.91084 0.91672 0.91712 0.92381 0.93920 0.94589 0.95668 0.95973 0.96396 0.97380 0.98149 0.98704 1.01290 1.02045 1.03378 1.04559 1.05737 1.06058 1.07554 1.08066 1.08951 1.10276 1.10897 1.13432 1.15797 1.17151 1.17379 1.21053 1.21356 1.25218 1.26806 1.28521 1.32016 1.33280 1.34359 1.35945 1.39306 1.40695 1.41897 1.45714 1.48756 1.49059 1.57411 1.59161 22.28800 22.30223 22.36253 22.54301 22.55498 22.56541 22.56609 22.59490 22.59552 22.63382 22.64429 22.65075 22.65136 22.67855 22.71435 22.72169 22.72353 22.78933 22.79431 22.79540 31.50640 31.50709 31.56914 31.56972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.430010 -0.430560 -0.708088 -0.708183 0.429736 0.427234 -0.505491 -0.500240 -0.594574 -0.459592 -0.395773 -0.216566 0.464035 0.457416 -0.341860 -0.409918 -0.339271 -0.409156 -0.434632 -0.403442 -0.434960 -0.403740 0.499804 0.500148 0.218959 0.211789 0.217262 0.219244 0.272063 0.239484 0.267033 0.282249 0.281709 0.226767 0.230769 0.213313 0.231427 0.212628 0.208727 0.209812 0.208730 0.209480 0.296995 0.296208 0.295982 0.297050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N N C C C C C C C C C C C C C C C C C C C C -0.147762 -0.148851 -0.114885 -0.115151 0.429736 0.427234 -0.074742 -0.063733 -0.322511 -0.220108 -0.128740 0.010201 0.464035 0.457416 -0.111091 -0.196604 -0.107845 -0.196527 -0.225905 -0.193629 -0.226231 -0.194260 0.499804 0.500148 0.00000 -1.16181853e-01 -2.73756925e-01 1.98666255e-01 3.83754590e+02 -4.37993319e+00 2.34070126e+02 1.93891138e+01 6.15315475e+00 1.73250894e+02 -7.4044 -3.9294 -0.0010 -0.0004 0.0004 1.2636 11.2169 13.4378 26.4532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9418 13.0650 26.2977 30.6050 52.1409 58.8073 77.6148 99.3331 135.2639 154.6819 159.5853 165.9774 214.5751 225.6355 232.0456 239.3372 256.3489 298.1909 301.8739 313.5782 331.9007 342.7305 351.5216 373.9574 395.9689 397.7488 409.6235 410.2173 429.8657 442.5240 488.1613 491.4903 505.3216 509.0745 509.9366 554.9863 605.2915 621.8016 639.9264 640.4806 706.3850 708.8721 709.3787 741.8562 782.7542 787.0541 791.7485 794.2597 805.7210 806.7419 813.0855 839.2721 850.1887 904.5458 904.9420 913.1951 919.2203 923.2745 923.6802 933.7417 988.3958 988.6653 990.6185 991.7410 992.4442 1012.6102 1013.9998 1014.8617 1085.1574 1102.2671 1106.8118 1134.8501 1135.2930 1165.0767 1177.3774 1187.7522 1189.1282 1206.4327 1211.6652 1254.3016 1267.4395 1270.9522 1297.9485 1303.1956 1307.3993 1322.3005 1323.9553 1339.8737 1344.9847 1379.4560 1379.8225 1392.0629 1427.1031 1427.8836 1440.3167 1473.8940 1477.7472 1477.9470 1491.5997 1494.0844 1525.0258 1527.8810 1585.1665 1585.7228 1599.3511 1618.5103 1632.8822 1633.9954 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