Gaussian 09 GINC-KIMIK2072 CBGUSER 000185343 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.1311 1 1 AuxInfo=1/0/N:13,8,11,5,10,4,12,6,9,7,3,2,1/CRV:3.3,5.3,7.3,9.3,10.3/rA:30NNCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s2s7;s7;s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1522.inp" -scrdir="/scratch/" chk=000185343.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185343 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 3 6 8 9 12 13 4 7 14 5 15 16 6 17 18 19 20 9 10 21 22 23 24 11 25 12 26 27 28 29 30 1.5043 1.5028 1.4903 1.3699 1.3774 1.4801 1.5516 1.5213 1.1232 1.5359 1.1037 1.1046 1.5381 1.104 1.1062 1.111 1.1075 1.4074 1.4033 1.1015 1.1017 1.1048 1.1129 1.3984 1.0979 1.3958 1.0988 1.1017 1.1105 1.1105 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 9 9 12 1 1 1 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 5 5 19 3 3 9 1 1 1 21 21 22 2 2 7 7 7 11 10 10 12 2 2 11 2 2 2 28 28 29 1 1 1 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 8 8 12 13 13 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 21 22 23 22 23 23 7 24 24 11 25 25 12 26 26 11 27 27 28 29 30 29 30 30 107.149 112.0732 112.4173 120.8724 120.0509 119.0767 108.5198 108.6157 111.3179 111.291 109.8074 107.2984 106.0888 112.1942 110.8903 110.5598 111.0899 106.1045 105.6265 111.8458 110.9886 111.7011 111.0226 105.7665 107.9789 106.8442 112.2541 111.098 111.9662 106.607 120.7251 120.5632 118.7075 109.9092 114.876 108.7313 108.4525 106.8609 107.6976 120.75 119.5249 119.7245 119.7369 120.3495 119.9136 120.1881 120.4912 119.3206 119.7445 118.8604 121.3951 111.3241 111.367 112.3529 107.822 106.8939 106.809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 3 3 3 8 8 8 3 3 3 6 6 6 12 12 13 13 9 9 13 13 9 9 9 12 12 12 1 1 1 7 7 7 14 14 14 1 1 4 4 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 10 10 3 3 9 9 7 7 25 25 10 10 26 26 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 7 14 4 7 14 5 19 20 5 19 20 21 22 23 21 22 23 7 24 7 24 11 27 11 27 28 29 30 28 29 30 5 15 16 5 15 16 5 15 16 9 10 9 10 9 10 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 20 2 24 2 24 11 25 11 25 12 26 12 26 2 27 2 27 8.0053 -113.12 128.9586 -115.7598 123.1149 5.1934 -18.8271 100.7541 -142.7241 104.7267 -135.6921 -19.1703 -60.1041 62.5115 -176.7547 179.134 -58.2505 62.4834 0.0241 -179.707 -179.9867 0.2822 0.1141 -179.9568 -179.8753 0.0539 118.7318 -120.9018 -1.1243 -61.2788 59.0876 178.8651 5.7367 -115.0882 126.4627 125.1994 4.3744 -114.0746 -116.1442 123.0308 4.5818 1.5988 -177.6404 -117.8067 62.954 122.0425 -57.1968 -16.8233 -138.5451 103.5931 105.0519 -16.6699 -134.5318 -137.42 100.8582 -17.0037 22.2708 -94.5846 146.3413 144.0859 27.2305 -91.8435 -98.1233 145.0213 25.9472 -179.4682 0.2624 -0.2151 179.5155 179.5221 -0.4979 0.2677 -179.7523 -0.1351 179.9312 179.8848 -0.0489 -0.0578 -179.9851 179.8767 -0.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6006 LenP2D= 20486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.49D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00198 0.00398 0.00478 0.00624 0.01112 0.01497 0.01613 0.01993 0.02044 0.02067 0.02091 0.02125 0.02129 0.02278 0.02485 0.03224 0.04710 0.04924 0.05120 0.05295 0.05563 0.05921 0.06143 0.06628 0.06815 0.06920 0.06964 0.07312 0.07428 0.07463 0.08314 0.09242 0.10710 0.13055 0.14961 0.15533 0.15989 0.16000 0.16001 0.16008 0.16047 0.16127 0.16420 0.16592 0.17244 0.20173 0.21509 0.22030 0.23315 0.23562 0.24323 0.24798 0.25084 0.26850 0.28653 0.29426 0.31205 0.31907 0.32070 0.32487 0.32546 0.32550 0.32652 0.32841 0.32899 0.33085 0.33133 0.33180 0.33268 0.33434 0.33504 0.33559 0.33725 0.33852 0.33916 0.34174 0.36207 0.41806 0.42861 0.45338 0.46909 0.48439 0.50415 RFO step: Lambda=-3.23848613D-08. 1 2 0.00119359 0.00000073 0.00000052 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 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 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 2.80389 2.84211 2.79199 2.59285 2.61191 2.82682 2.94524 2.87646 2.10988 2.92507 2.09086 2.08316 2.93165 2.08247 2.08727 2.09005 2.09348 2.66522 2.67387 2.08798 2.10606 2.08421 2.06581 2.67685 2.06913 2.64214 2.06434 2.06336 2.08202 2.08157 2.07647 1.91382 2.02663 2.01807 2.11040 2.10037 2.07241 1.80441 1.92871 1.96431 1.97058 1.90088 1.89497 1.78562 1.91778 1.95981 1.93189 1.98064 1.88702 1.81279 1.95963 1.91887 1.96651 1.92641 1.87971 1.84057 1.91908 1.93049 1.95403 1.94359 1.87680 2.05971 2.16181 2.06166 1.92891 1.96784 1.91394 1.88824 1.87641 1.88572 2.11774 2.07198 2.09281 2.09232 2.09485 2.09597 2.09050 2.11719 2.07547 2.09365 2.03942 2.15009 1.91301 1.91314 1.91064 1.91551 1.90633 1.90514 -0.44554 -2.55870 1.60273 -2.77312 1.39690 -0.72486 0.04705 2.15667 -2.05627 2.37901 -1.79455 0.27570 -0.93358 1.18211 -2.99919 3.07039 -1.09711 1.00478 0.01595 -3.08655 -3.12372 0.05697 -0.01051 3.12415 3.12919 -0.01934 2.05174 -2.12804 -0.03884 -1.08797 1.01544 3.10464 0.66333 -1.38933 2.79296 2.74791 0.69525 -1.40564 -1.42895 2.80158 0.70069 0.68552 -2.45608 -1.32574 1.81585 2.84776 -0.29384 -0.63469 -2.76431 1.42660 1.40787 -0.72175 -2.81404 -2.75004 1.40352 -0.68876 0.37422 -1.71242 2.46893 2.49927 0.41263 -1.68921 -1.68185 2.51470 0.41286 3.13140 -0.04975 -0.01018 3.09185 3.14102 0.01004 -0.00058 -3.13156 0.00569 -3.12813 3.13665 0.00284 -0.00029 -3.13448 3.13372 -0.00048 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00013 -0.00016 -0.00003 0.00001 0.00010 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00015 0.00023 0.00026 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00006 -0.00009 0.00001 -0.00002 -0.00006 -0.00006 0.00005 -0.00003 0.00000 0.00008 -0.00011 0.00006 -0.00007 0.00005 -0.00001 0.00008 -0.00008 0.00008 0.00004 -0.00006 0.00000 0.00002 -0.00005 0.00003 0.00002 0.00004 0.00004 0.00003 -0.00007 -0.00003 -0.00002 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00005 -0.00006 0.00005 0.00004 0.00004 0.00053 0.00061 0.00057 -0.00023 -0.00015 -0.00019 -0.00078 -0.00086 -0.00075 -0.00003 -0.00011 -0.00001 0.00019 0.00016 0.00018 -0.00057 -0.00060 -0.00057 0.00001 -0.00017 0.00007 -0.00011 -0.00002 -0.00006 -0.00007 -0.00012 0.00035 0.00037 0.00035 0.00040 0.00043 0.00040 -0.00009 0.00000 -0.00010 -0.00009 0.00001 -0.00009 -0.00017 -0.00007 -0.00017 0.00156 0.00146 0.00158 0.00148 0.00164 0.00155 -0.00037 -0.00039 -0.00048 -0.00048 -0.00050 -0.00059 -0.00040 -0.00042 -0.00051 0.00070 0.00070 0.00070 0.00073 0.00072 0.00073 0.00085 0.00084 0.00085 -0.00007 0.00011 0.00003 0.00021 0.00004 0.00000 -0.00006 -0.00010 0.00006 0.00001 0.00010 0.00005 -0.00002 0.00003 0.00002 0.00007 0.00001 0.00006 0.00006 0.00008 0.00000 -0.00007 0.00010 0.00001 -0.00002 -0.00007 0.00001 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00008 -0.00003 -0.00002 0.00004 0.00008 0.00017 -0.00015 -0.00005 -0.00002 -0.00003 -0.00003 0.00007 -0.00001 -0.00001 0.00002 -0.00005 -0.00005 0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00011 0.00003 0.00007 -0.00004 0.00003 -0.00001 -0.00002 -0.00005 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00079 0.00072 0.00074 0.00064 0.00058 0.00059 -0.00101 -0.00095 -0.00102 -0.00090 -0.00084 -0.00092 0.00053 0.00058 0.00057 0.00040 0.00045 0.00044 0.00006 0.00043 -0.00011 0.00026 -0.00007 0.00005 0.00010 0.00022 0.00092 0.00090 0.00094 0.00076 0.00073 0.00077 -0.00024 -0.00025 -0.00023 -0.00001 -0.00002 -0.00001 -0.00010 -0.00011 -0.00009 -0.00022 -0.00022 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0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00005 0.00132 0.00133 0.00131 0.00041 0.00042 0.00040 -0.00178 -0.00180 -0.00178 -0.00094 -0.00096 -0.00093 0.00072 0.00073 0.00075 -0.00016 -0.00015 -0.00013 0.00008 0.00026 -0.00004 0.00015 -0.00008 -0.00001 0.00003 0.00010 0.00127 0.00127 0.00129 0.00116 0.00116 0.00118 -0.00033 -0.00024 -0.00033 -0.00010 -0.00001 -0.00010 -0.00026 -0.00018 -0.00027 0.00134 0.00124 0.00119 0.00109 0.00134 0.00123 -0.00073 -0.00070 -0.00085 -0.00078 -0.00075 -0.00089 -0.00074 -0.00072 -0.00086 0.00153 0.00145 0.00143 0.00154 0.00146 0.00144 0.00167 0.00159 0.00157 -0.00015 -0.00035 -0.00005 -0.00025 0.00014 0.00012 0.00004 0.00002 -0.00005 -0.00005 -0.00003 -0.00003 0.00007 -0.00001 0.00007 0.00000 2.80370 2.84204 2.79189 2.59291 2.61192 2.82685 2.94536 2.87649 2.10987 2.92501 2.09087 2.08314 2.93156 2.08248 2.08727 2.09007 2.09346 2.66518 2.67391 2.08797 2.10606 2.08421 2.06579 2.67684 2.06913 2.64213 2.06434 2.06337 2.08201 2.08156 2.07646 1.91400 2.02686 2.01842 2.11039 2.10036 2.07244 1.80449 1.92892 1.96422 1.97044 1.90086 1.89493 1.78553 1.91779 1.95986 1.93185 1.98066 1.88706 1.81262 1.95972 1.91884 1.96653 1.92640 1.87980 1.84046 1.91922 1.93043 1.95400 1.94366 1.87678 2.05969 2.16184 2.06166 1.92890 1.96789 1.91398 1.88823 1.87638 1.88569 2.11774 2.07189 2.09289 2.09233 2.09482 2.09599 2.09050 2.11722 2.07545 2.09366 2.03941 2.15010 1.91300 1.91311 1.91060 1.91553 1.90634 1.90519 -0.44422 -2.55736 1.60403 -2.77271 1.39732 -0.72446 0.04527 2.15487 -2.05804 2.37808 -1.79551 0.27477 -0.93286 1.18284 -2.99843 3.07023 -1.09726 1.00465 0.01602 -3.08628 -3.12376 0.05712 -0.01059 3.12414 3.12922 -0.01924 2.05301 -2.12677 -0.03755 -1.08681 1.01659 3.10582 0.66300 -1.38957 2.79263 2.74781 0.69524 -1.40574 -1.42921 2.80140 0.70043 0.68686 -2.45484 -1.32454 1.81694 2.84909 -0.29261 -0.63542 -2.76501 1.42575 1.40709 -0.72250 -2.81493 -2.75078 1.40281 -0.68962 0.37575 -1.71097 2.47036 2.50081 0.41409 -1.68777 -1.68018 2.51628 0.41443 3.13125 -0.05010 -0.01024 3.09160 3.14116 0.01017 -0.00054 -3.13154 0.00564 -3.12819 3.13663 0.00280 -0.00022 -3.13449 3.13379 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.005140 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.966422e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 3 6 8 9 12 13 4 7 14 5 15 16 6 17 18 19 20 9 10 21 22 23 24 11 25 12 26 27 28 29 30 1.4838 1.504 1.4775 1.3721 1.3822 1.4959 1.5586 1.5222 1.1165 1.5479 1.1064 1.1024 1.5514 1.102 1.1045 1.106 1.1078 1.4104 1.415 1.1049 1.1145 1.1029 1.0932 1.4165 1.0949 1.3982 1.0924 1.0919 1.1018 1.1015 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 9 9 12 1 1 1 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 5 5 19 3 3 9 1 1 1 21 21 22 2 2 7 7 7 11 10 10 12 2 2 11 2 2 2 28 28 29 1 1 1 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 8 8 12 13 13 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 21 22 23 22 23 23 7 24 24 11 25 25 12 26 26 11 27 27 28 29 30 29 30 30 109.6538 116.1174 115.6271 120.9172 120.3425 118.7402 103.3849 110.507 112.5467 112.9062 108.9122 108.574 102.3084 109.8805 112.2889 110.6893 113.482 108.1183 103.8654 112.2787 109.9431 112.6726 110.3751 107.6997 105.4568 109.9553 110.6091 111.9574 111.3594 107.5326 118.0125 123.8628 118.1247 110.5187 112.7488 109.6606 108.1881 107.5106 108.044 121.3373 118.7156 119.9092 119.8812 120.0258 120.0902 119.7768 121.306 118.9157 119.9573 116.8504 123.191 109.6074 109.615 109.4716 109.7506 109.2245 109.1564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 3 3 3 8 8 8 3 3 3 6 6 6 12 12 13 13 9 9 13 13 9 9 9 12 12 12 1 1 1 7 7 7 14 14 14 1 1 4 4 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 10 10 3 3 9 9 7 7 25 25 10 10 26 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 7 14 4 7 14 5 19 20 5 19 20 21 22 23 21 22 23 7 24 7 24 11 27 11 27 28 29 30 28 29 30 5 15 16 5 15 16 5 15 16 9 10 9 10 9 10 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 20 2 24 2 24 11 25 11 25 12 26 12 26 2 27 2 -25.5274 -146.6025 91.8296 -158.8883 80.0365 -41.5313 2.6958 123.5682 -117.8153 136.3075 -102.8201 15.7963 -53.49 67.7298 -171.8407 175.9204 -62.8598 57.5697 0.9138 -176.8461 -178.9759 3.2643 -0.6021 179.0005 179.2893 -1.1081 117.5562 -121.9278 -2.2252 -62.3359 58.1802 177.8828 38.0058 -79.6027 160.0251 157.4436 39.8351 -80.5371 -81.8726 160.5189 40.1467 39.2773 -140.7231 -75.9591 104.0405 163.1644 -16.836 -36.3648 -158.3831 81.7379 80.665 -41.3534 -161.2323 -157.5657 80.416 -39.463 21.4412 -98.1144 141.4591 143.1975 23.6419 -96.7846 -96.3627 144.0817 23.6552 179.4161 -2.8505 -0.5835 177.1499 179.9671 0.5754 -0.0333 -179.425 0.3258 -179.2288 179.717 0.1625 -0.0163 -179.5927 179.5489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:13,8,11,5,10,4,12,6,9,7,3,2,1/CRV:3.3,5.3,7.3,9.3,10.3/rA:30NNCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s2s7;s7;s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.096130 0.000000 1.504340 3.807729 0.000000 2.480594 4.757614 1.551613 0.000000 2.459861 5.539330 2.467248 1.535891 0.000000 1.502754 4.960641 2.419596 2.448956 1.538099 0.000000 2.457312 2.414313 1.521273 2.536915 3.605200 3.418462 0.000000 1.490293 5.146745 2.483745 3.518159 3.397697 2.487437 3.558618 0.000000 2.729345 1.369893 2.546141 3.612008 4.299802 3.660493 1.407398 3.838885 0.000000 3.782417 2.782413 2.540619 3.129180 4.494917 4.650740 1.403341 4.774155 2.418167 0.000000 4.873174 2.398609 3.822504 4.424555 5.710423 5.742391 2.423197 5.890656 2.773102 1.398445 0.000000 4.996825 1.377435 4.317608 5.100059 6.151372 5.868453 2.796419 6.043560 2.389647 2.422175 1.395797 0.000000 4.947534 1.480123 5.013948 5.986454 6.531492 5.709505 3.770456 5.903718 2.469433 4.262512 3.749308 2.463676 0.000000 2.180145 4.419183 1.123163 2.202288 3.198146 3.255095 2.142868 2.497629 3.258434 2.793736 4.111065 4.772660 5.667785 0.000000 3.209371 4.482176 2.218008 1.103732 2.183542 3.085859 2.553413 4.443475 3.559802 2.840968 3.955980 4.656175 5.730617 2.976036 0.000000 3.274455 5.585376 2.202282 1.104633 2.190927 3.319062 3.241464 3.985908 4.488422 3.516159 4.866018 5.754749 6.898146 2.327726 1.764890 0.000000 3.358470 5.913232 3.348353 2.199956 1.104033 2.200101 4.217619 4.417008 4.800688 4.994888 6.088316 6.485800 6.833724 4.178176 2.353333 2.829400 0.000000 3.046428 6.516169 3.097215 2.190858 1.106234 2.193235 4.440682 3.546812 5.231807 5.271553 6.569443 7.104975 7.528727 3.518803 3.002169 2.349498 1.762484 0.000000 2.111911 4.590014 2.985358 3.006317 2.197795 1.111000 3.540052 3.294201 3.440670 4.776800 5.667450 5.587087 5.151606 3.989183 3.292561 4.024612 2.395973 3.057157 0.000000 2.178405 5.886730 3.325446 3.371971 2.206063 1.107509 4.426603 2.546294 4.583950 5.689933 6.795472 6.875819 6.503368 3.967109 4.104494 4.073605 2.783422 2.394302 1.778828 0.000000 2.133607 4.936691 2.735898 4.053765 4.270362 3.438855 3.512404 1.101500 3.757479 4.602246 5.618494 5.757335 5.696534 2.445403 4.914476 4.435907 5.306395 4.466743 4.135465 3.623221 0.000000 2.194521 6.040117 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.15950 0.83078 0.83439 0.78815 1.05812 0.94821 0.97589 0.29633 0.12395 0.17384 1.15928 0.83095 0.84707 0.66931 1.01807 1.02812 1.02082 0.02709 0.26299 0.17313 1.17437 0.81395 0.72840 0.65532 0.84196 0.91639 0.83658 0.03508 0.15667 0.02553 1.17428 0.81420 0.72652 0.63336 0.88683 0.90699 0.87623 0.13997 0.17659 0.12583 1.17428 0.81425 0.72620 0.61551 0.89848 0.90724 0.86594 0.15468 0.20345 0.09677 1.17436 0.81420 0.73462 0.62858 0.88502 0.86090 0.87747 0.19786 0.11873 0.11956 1.17446 0.81379 0.76962 0.39937 0.94229 0.79057 0.84339 -0.15555 0.05143 -0.04288 1.17429 0.81430 0.73495 0.70202 0.91476 0.88218 0.88243 0.19860 0.17698 0.17061 1.17444 0.81391 0.76654 0.56907 0.82032 0.83184 0.91467 0.05446 0.16495 0.18211 1.17441 0.81398 0.76392 0.54342 0.92740 0.80910 0.87110 -0.00458 0.19016 0.16921 1.17438 0.81410 0.75953 0.53515 0.93873 0.81077 0.87494 0.00962 0.12612 0.11509 1.17440 0.81417 0.76922 0.48883 0.93668 0.82380 0.82352 0.11462 0.13220 0.07352 1.17423 0.81438 0.73621 0.73029 0.95132 0.88753 0.85781 0.17836 0.14894 0.13143 0.50546 0.23194 0.51501 0.25315 0.51332 0.22932 0.51188 0.23901 0.51324 0.23828 0.51619 0.25636 0.51223 0.23765 0.51446 0.25197 0.51440 0.25753 0.51166 0.24265 0.48647 0.17946 0.50795 0.20528 0.50419 0.22286 0.50296 0.20604 0.50089 0.21717 0.50085 0.21722 0.50199 0.23394 -5.5121 0.8590 0.1339 5.5803 -35.7147 -67.7586 -64.2152 -6.6100 -2.3984 7.9983 20.1815 -11.8625 -8.3190 -6.6100 -2.3984 7.9983 -82.4731 -3.0873 6.9314 -12.7475 18.0757 9.9142 -18.2837 -3.8647 4.0266 -20.5018 -1927.9922 -420.5055 -686.1973 7.6606 14.2617 40.1316 -58.2884 15.2323 -44.5609 -425.6873 -433.8382 -164.5662 24.4958 -9.6174 15.6955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:13,8,11,5,10,4,12,6,9,7,3,2,1/CRV:3.3,5.3,7.3,9.3,10.3/rA:30NNCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s2s7;s7;s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.177943 0.000000 1.483752 3.793145 0.000000 2.387734 4.491455 1.558556 0.000000 2.431532 5.685730 2.419417 1.547882 0.000000 1.503982 5.376587 2.442247 2.439996 1.551363 0.000000 2.469997 2.425818 1.522155 2.567647 3.784803 3.711486 0.000000 1.477457 4.740405 2.512857 3.746510 3.664182 2.523288 3.202027 0.000000 2.848902 1.372079 2.514491 3.245734 4.345632 4.018539 1.410373 3.607761 0.000000 3.721660 2.792015 2.592150 3.573529 4.890702 4.981863 1.414953 4.163386 2.423359 0.000000 4.838653 2.407328 3.876192 4.766932 6.145857 6.156818 2.450667 5.194960 2.785555 1.416529 0.000000 5.012294 1.382164 4.335943 5.132559 6.468921 6.309882 2.815861 5.428659 2.396196 2.434865 1.398162 0.000000 5.092387 1.495887 4.998581 5.532036 6.584248 6.137298 3.796622 5.640391 2.488768 4.287796 3.768690 2.477172 0.000000 2.172210 4.566595 1.116499 2.191730 2.831136 3.001319 2.155504 2.709288 3.412575 2.688658 4.091265 4.847770 5.886298 0.000000 2.795470 4.028921 2.196841 1.106434 2.197790 2.858813 2.682368 4.244640 2.889384 3.786440 4.739894 4.830451 4.867373 3.089527 0.000000 3.357740 5.003059 2.224309 1.102358 2.229561 3.416187 3.022651 4.590530 3.904852 3.645532 4.841307 5.407553 6.144189 2.444934 1.788291 0.000000 3.338520 6.277614 3.395006 2.214426 1.101996 2.222409 4.618425 4.615082 4.988613 5.753985 6.933552 7.146450 7.021231 3.891876 2.465770 2.739048 0.000000 2.994409 6.450262 2.834752 2.186833 1.104533 2.195427 4.309327 3.938771 5.115256 5.216890 6.569071 7.086330 7.473050 2.807487 3.089705 2.463181 1.781715 0.000000 2.149563 5.453884 3.210358 3.033474 2.216558 1.106008 4.225648 3.134109 4.171098 5.597287 6.630266 6.558544 5.955769 3.964612 3.067732 4.074129 2.426073 3.060180 0.000000 2.159202 6.283215 3.179016 3.340287 2.210408 1.107819 4.524242 2.570459 4.937531 5.694925 6.922539 7.161675 7.061507 3.431468 3.912981 4.185944 2.830007 2.377471 1.785701 0.000000 2.132629 4.176224 2.746840 4.201195 4.465934 3.469213 2.904275 1.104913 3.266451 3.630806 4.479817 4.705796 5.127667 2.902687 4.614099 4.960753 5.443833 4.768107 4.015721 3.656197 0.000000 2.167576 5.641230 2.890519 4.062312 3.797987 2.858606 3.810325 1.114477 4.498066 4.569551 5.723323 6.175473 6.655332 2.661059 4.784084 4.745210 4.806015 3.751133 3.684557 2.555624 1.797672 0.000000 2.120329 5.242313 3.442601 4.492284 4.181399 2.766241 4.073535 1.102917 4.175522 5.121923 6.037697 6.080159 5.897276 3.767420 4.851425 5.436755 4.984825 4.539542 3.055816 2.640532 1.780614 1.794422 0.000000 2.531294 2.125783 2.700185 3.207241 4.003334 3.464817 2.172957 3.420369 1.093177 3.419711 3.877727 3.375549 2.674459 3.748119 2.708468 4.081530 4.518634 4.908908 3.368632 4.417525 3.327962 4.417807 3.751055 0.000000 4.090334 3.886929 2.828724 3.765544 4.994973 5.247169 2.179786 4.426857 3.421807 1.094936 2.181897 3.427011 5.382693 2.484130 4.231864 3.605515 5.914593 5.089458 6.022888 5.829929 3.971659 4.568253 5.479577 4.334903 0.000000 5.811851 3.388922 4.778877 5.653158 7.048572 7.132284 3.449270 6.067071 3.877544 2.192718 1.092404 2.150634 4.627308 4.815187 5.692679 5.581640 7.854359 7.374564 7.665873 7.849819 5.295853 6.486440 6.944139 4.969285 2.533152 0.000000 6.046424 2.113257 5.424499 6.180802 7.524843 7.340899 3.906092 6.402927 3.359412 3.446747 2.195114 1.091886 2.616549 5.930982 5.804776 6.432069 8.162584 8.166974 7.523185 8.198651 5.620367 7.174020 6.985926 4.234653 4.360703 2.524455 0.000000 5.894702 2.134868 5.636761 5.954438 7.103544 6.843830 4.405739 6.586714 3.188036 4.763077 4.101678 2.789237 1.101756 6.528639 5.177584 6.443847 7.438929 8.012942 6.635859 7.833289 6.113684 7.575352 6.893299 3.421662 5.835655 4.846696 2.683321 0.000000 5.669852 2.134786 5.678564 6.406281 7.410984 6.817425 4.433260 5.963884 3.213371 4.774237 4.088502 2.760712 1.101519 6.483107 5.833570 7.039086 7.918825 8.258641 6.651508 7.654388 5.308784 6.977689 6.142799 3.435375 5.846781 4.819594 2.618494 1.802063 0.000000 4.734124 2.130943 4.901906 5.317348 6.168773 5.602215 3.969567 5.351444 2.559951 4.774162 4.537520 3.381680 1.098823 5.894630 4.582807 6.069579 6.510032 7.133097 5.252666 6.522184 5.011714 6.423598 5.450574 2.270982 5.849710 5.492904 3.682036 1.794026 1.793075 0.000000 1.4205610 0.4798737 0.4509450 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6007 LenP2D= 20472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.26D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.692117492964 -537.702991707844 -0.010874214880 -537.674949493178 0.028042214666 -536.711517765104 0.963431728074 -536.711535199178 -0.000017434074 -536.101855999489 0.609679199689 -537.425744478793 -1.323888479305 -537.140993820313 0.284750658481 -537.866735583867 -0.725741763555 -537.874672132475 -0.007936548608 -537.890782422129 -0.016110289654 -537.891031909413 -0.000249487284 -537.891403100909 -0.000371191496 -537.891449171046 -0.000046070137 -537.891451849491 -0.000002678445 -537.891452295810 -0.000000446319 -537.891452320316 -0.000000024506 -537.891452324404 -0.000000004088 -537.891452324673 -0.000000000269 -537.891452324722 -0.000000000049 -537.891452324728 -0.000000000005 -537.891452325 21 5.352526725062e+02 -2.848938718067e+03 9.683766086409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16863044e+00 3.37969443e-01 5.26676212e-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 7 7 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 0.015004511 -0.014681197 -0.003856058 -0.003375543 0.000242329 -0.001512058 -0.005795252 0.000648526 0.013327754 0.001244701 -0.003071101 -0.014674032 0.012900093 0.002577744 -0.004196286 -0.006211500 0.013873722 0.005464324 0.005353113 -0.002185955 0.004137811 -0.004570799 0.004420462 0.010340141 0.008506171 0.004356986 0.007257601 0.001295195 -0.005648987 -0.007489268 -0.012289794 -0.003710898 -0.008406560 -0.009033868 0.001566747 -0.000288089 -0.009507674 0.013359019 0.014752851 0.000448895 0.009143726 0.002243569 -0.002033618 0.000533625 0.001003347 -0.000399080 0.000508113 0.000622592 -0.000707645 0.000005176 0.000563146 -0.001665573 -0.000990887 0.001698998 0.003268211 0.000444774 -0.002725640 -0.004040433 -0.002872941 0.000978918 -0.001211198 -0.001526255 0.000156027 0.004449613 -0.002635989 -0.005004410 -0.000319770 -0.000570613 -0.000542326 -0.005195602 -0.006709918 -0.008869153 -0.000434084 0.001263105 0.001572476 0.000997233 0.002384732 0.003702300 0.006936687 0.000688352 0.003275059 0.002554468 -0.005298287 -0.001571976 0.003676205 -0.000951930 -0.005004700 0.000156333 -0.005162181 -0.006956359 0.015004511 0.005949321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.900508854950 -537.900661330910 -0.000152475960 -537.900641311814 0.000020019095 -537.900663878885 -0.000022567070 -537.900664686410 -0.000000807525 -537.900750036225 -0.000085349815 -537.900750214579 -0.000000178354 -537.900750148880 0.000000065699 -537.900750242614 -0.000000093735 -537.900750245500 -0.000000002885 -537.900750245849 -0.000000000349 -537.900750245880 -0.000000000030 -537.900750245875 0.000000000005 -537.900750246 13 5.351360900884e+02 -2.844059236282e+03 9.659538157341e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.262648 -14.115253 -10.124077 -10.121738 -10.095371 -10.090064 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0.423721 0.458305 0.467670 0.477277 0.502624 0.529510 0.571655 0.640134 0.686316 0.715254 0.727497 0.743564 0.753897 0.766425 0.784480 0.806296 0.814917 0.832697 0.850470 0.884617 0.890722 0.910585 0.913121 0.928605 0.951412 0.959577 0.974120 0.986956 1.013447 1.030634 1.037687 1.052739 1.070175 1.090640 1.104212 1.134606 1.232172 1.271994 1.302797 1.369593 1.458135 22.171675 22.314300 22.379553 22.399326 22.430283 22.454102 22.477528 22.506346 22.539743 22.554557 22.577002 31.284507 31.423856 22.045781 22.049356 15.955310 15.953609 15.956490 15.953787 15.954516 15.954437 15.957883 15.958826 15.957461 15.957001 15.957560 1.921054 1.645705 1.598928 1.700615 1.520669 1.534898 1.536524 1.556918 1.546846 1.527414 1.285095 1.277036 1.380379 1.472393 1.466592 1.180321 1.229064 1.183497 1.112380 1.234129 1.157083 1.130367 1.197111 1.225513 1.175579 1.179414 1.336655 1.248655 1.395955 1.318105 1.259319 1.279417 1.145278 1.321515 1.675606 1.674304 1.486777 1.756172 1.551864 1.214816 1.501275 1.178371 1.261228 1.212715 1.222057 1.349612 1.172631 1.403226 1.328557 1.074091 1.267055 1.205566 1.458059 1.351055 1.114665 1.444762 1.232272 1.376265 1.373874 1.340936 1.194302 1.247472 1.329374 1.159810 1.331254 1.417940 1.362778 1.603799 1.442772 1.640452 1.433880 1.853370 1.336293 1.864972 1.639131 1.713938 1.607521 1.611814 1.463161 1.441103 2.008982 1.875300 1.671311 2.378394 1.839818 1.948543 1.795725 2.172127 2.354629 1.432559 2.081315 2.016458 2.230928 2.224342 2.505049 2.250160 1.951453 2.317453 1.812238 2.370470 2.293093 2.146482 2.123509 2.206097 2.271829 2.749710 2.420251 3.002759 2.752615 2.736018 2.852997 2.809889 2.786701 2.947927 2.904754 2.802368 2.990321 2.930908 2.563447 2.561924 2.860951 2.714283 2.656610 2.565158 2.679607 2.604229 2.569049 2.615561 2.665427 2.748984 2.759153 2.680175 3.038836 3.197543 2.827396 3.120105 3.338580 3.954641 57.404505 57.407946 57.395213 57.404000 57.402089 57.398198 57.402199 57.399781 57.399848 57.371629 57.387362 80.071079 80.072243 5.351360900884D+02 PT3562.900S 2017-10-10T19:47:22.000+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 N N 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 -0.189162 -0.036834 -0.184238 -0.460801 -0.456810 -0.411310 0.413527 -0.651128 -0.292298 -0.258118 -0.158408 -0.150947 -0.610494 0.262604 0.231843 0.257364 0.249104 0.248474 0.227451 0.250127 0.233574 0.228066 0.245681 0.334075 0.286769 0.272952 0.290994 0.281935 0.281934 0.264073 1.00000 -10.09006 -10.08740 -10.08683 -10.06971 -10.02817 -10.02299 -10.02113 -10.00627 -1.09498 -0.97279 -0.92368 -0.88533 -0.83144 -0.82448 -0.79621 -0.75023 -0.73418 -0.72051 -0.65883 -0.64486 -0.63958 -0.61722 -0.59395 -0.59035 -0.56949 -0.56391 -0.55640 -0.52826 -0.52345 -0.51262 -0.50160 -0.49837 -0.48817 -0.48379 -0.46176 -0.44791 -0.44175 -0.43083 -0.42825 -0.41481 -0.40106 -0.39720 -0.28701 -0.25190 -0.21973 -0.10081 -0.09602 -0.05535 -0.04955 -0.03519 -0.03317 -0.02649 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.26265 -14.11525 -10.12408 -10.12174 -10.09537 -10.09006 -10.08740 -10.08683 -10.06971 -10.02817 -10.02299 -10.02113 -10.00627 -1.09498 -0.97279 -0.92368 -0.88533 -0.83144 -0.82448 -0.79621 -0.75023 -0.73418 -0.72051 -0.65883 -0.64486 -0.63958 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.15937 0.83095 0.82359 0.77010 1.01669 1.05029 0.94517 0.25362 0.21928 0.11727 1.15929 0.83095 0.84510 0.68062 1.01115 1.01714 1.03199 0.02682 0.16878 0.28669 1.17436 0.81400 0.72794 0.66141 0.83825 0.93470 0.82533 0.04890 0.16572 0.00404 1.17431 0.81417 0.72716 0.64714 0.86977 0.87698 0.90786 0.09793 0.14263 0.22034 1.17428 0.81426 0.72607 0.62584 0.86818 0.94303 0.85420 0.10080 0.26454 0.07485 1.17436 0.81426 0.73455 0.62916 0.81908 0.91277 0.88894 0.11259 0.18358 0.10683 1.17445 0.81384 0.76755 0.39481 0.94086 0.84587 0.78595 -0.19248 -0.11276 0.06517 1.17427 0.81434 0.73464 0.70250 0.94785 0.86200 0.87258 0.21771 0.15564 0.15399 1.17441 0.81392 0.76659 0.54801 0.82801 0.92171 0.82564 0.06177 0.18712 0.16609 1.17443 0.81399 0.76201 0.57617 0.92257 0.88672 0.78648 0.03322 0.18632 0.20021 1.17439 0.81412 0.76099 0.53066 0.93750 0.87976 0.79816 0.00997 0.09745 0.14489 1.17440 0.81417 0.76980 0.48768 0.93586 0.83592 0.81228 0.11073 0.07188 0.14483 1.17425 0.81433 0.74096 0.72614 0.95333 0.83079 0.90875 0.16835 0.11391 0.15862 0.51195 0.24228 0.51409 0.25510 0.51212 0.23307 0.51189 0.23050 0.51313 0.24860 0.51602 0.24436 0.51392 0.25268 0.51309 0.26759 0.50842 0.26647 0.51126 0.23758 0.50088 0.17701 0.50830 0.20538 0.50638 0.21822 0.50796 0.20303 0.50460 0.21274 0.50489 0.21457 0.50746 0.23544 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 N N 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 -0.186323 -0.058519 -0.194644 -0.478289 -0.446052 -0.376122 0.516724 -0.635525 -0.293271 -0.342125 -0.147888 -0.157550 -0.589419 0.245767 0.230806 0.254810 0.257604 0.238275 0.239622 0.233400 0.219314 0.225111 0.251160 0.322108 0.286322 0.275404 0.289007 0.282656 0.280539 0.257098 1.00000 -2.07338699e+00 2.58964786e-01 1.74111400e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2700 0.6582 0.4425 5.3294 -35.8151 -63.6634 -69.0047 -3.0721 -4.4850 6.9940 20.3460 -7.5023 -12.8437 -3.0721 -4.4850 6.9940 -84.2316 1.0132 8.8686 -23.8265 10.6624 13.3744 -6.4206 -1.9963 -0.2665 -20.7240 -1975.9374 -515.0972 -565.5557 -30.2918 15.7163 -23.3053 -4.5809 42.5980 -27.3659 -419.7999 -458.9437 -167.0038 27.6689 16.6829 -13.9715 0 -537.9007502 6.745E-9 1.808E-5 15.1267451,-5.577804,-9.5489411,-2.2840009,-3.334462,5.1998962 C01 [X(C11H17N2)] -2.2037486 0.1991293 0.1709351 @ 0.000040954 -0.000064988 -0.000050052 -0.000050730 0.000001934 -0.000005512 -0.000000613 0.000016040 0.000088942 0.000006770 0.000033689 -0.000017971 -0.000007016 -0.000026094 0.000005085 -0.000027232 0.000047841 -0.000011837 0.000010336 0.000021305 -0.000001285 -0.000014407 0.000002864 -0.000001244 0.000027496 -0.000005274 -0.000021145 -0.000031163 -0.000007253 -0.000006126 0.000012634 -0.000003526 -0.000014048 0.000009709 0.000000165 0.000001069 0.000004453 0.000007232 0.000010945 0.000001104 0.000000154 0.000000650 -0.000000068 0.000001616 0.000006219 0.000005331 0.000004847 0.000001294 0.000000691 0.000006311 0.000005340 -0.000004692 0.000001089 0.000005406 0.000004925 -0.000006191 0.000005449 0.000003110 -0.000010209 0.000004395 0.000003391 0.000002252 -0.000003158 0.000004818 -0.000002398 0.000001659 -0.000002156 -0.000006121 0.000000229 0.000003546 -0.000013119 0.000009318 0.000001626 -0.000000479 0.000001382 -0.000001208 0.000006776 -0.000004746 -0.000000900 0.000004029 -0.000002619 -0.000002354 -0.000004214 0.000003009 0.000002821 -0.000004060 -0.000002033 -0.000001175 -0.000004220 -0.000008615 160.1311 AuxInfo=1/0/N:13,8,11,5,10,4,12,6,9,7,3,2,1/CRV:3.3,5.3,7.3,9.3,10.3/rA:30NNCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s2s7;s7;s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000185343 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.1311 1 1 AuxInfo=1/0/N:13,8,11,5,10,4,12,6,9,7,3,2,1/CRV:3.3,5.3,7.3,9.3,10.3/rA:30NNCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s2s7;s7;s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2559.inp" -scrdir="/scratch/" chk=000185343-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185343 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000238 0.000055 0.143133 0.031612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.147282e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 805.0686184840 164 380 164 48 48 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 30 30 30 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 0 160.1311 AuxInfo=1/0/N:13,8,11,5,10,4,12,6,9,7,3,2,1/CRV:3.3,5.3,7.3,9.3,10.3/rA:30NNCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s2s7;s7;s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.177942 0.000000 1.483752 3.793144 0.000000 2.387733 4.491455 1.558556 0.000000 2.431532 5.685730 2.419417 1.547882 0.000000 1.503981 5.376586 2.442247 2.439995 1.551363 0.000000 2.469997 2.425817 1.522155 2.567647 3.784803 3.711486 0.000000 1.477457 4.740405 2.512856 3.746509 3.664181 2.523287 3.202027 0.000000 2.848902 1.372079 2.514491 3.245735 4.345632 4.018539 1.410373 3.607762 0.000000 3.721660 2.792014 2.592150 3.573529 4.890701 4.981862 1.414952 4.163386 2.423359 0.000000 4.838653 2.407327 3.876192 4.766932 6.145857 6.156818 2.450666 5.194960 2.785554 1.416530 0.000000 5.012293 1.382164 4.335943 5.132559 6.468921 6.309882 2.815861 5.428659 2.396196 2.434865 1.398161 0.000000 5.092386 1.495887 4.998580 5.532036 6.584248 6.137298 3.796622 5.640391 2.488768 4.287796 3.768690 2.477172 0.000000 2.172210 4.566595 1.116498 2.191729 2.831135 3.001319 2.155504 2.709288 3.412575 2.688658 4.091265 4.847770 5.886298 0.000000 2.795469 4.028921 2.196842 1.106434 2.197790 2.858813 2.682368 4.244640 2.889384 3.786439 4.739894 4.830451 4.867373 3.089526 0.000000 3.357739 5.003059 2.224309 1.102358 2.229560 3.416186 3.022651 4.590530 3.904852 3.645531 4.841307 5.407553 6.144189 2.444933 1.788291 0.000000 3.338520 6.277614 3.395006 2.214426 1.101996 2.222409 4.618425 4.615081 4.988614 5.753985 6.933552 7.146451 7.021231 3.891876 2.465770 2.739048 0.000000 2.994409 6.450262 2.834753 2.186833 1.104533 2.195427 4.309327 3.938771 5.115256 5.216890 6.569072 7.086330 7.473050 2.807487 3.089705 2.463181 1.781714 0.000000 2.149563 5.453884 3.210358 3.033474 2.216559 1.106008 4.225649 3.134108 4.171099 5.597287 6.630266 6.558544 5.955768 3.964612 3.067732 4.074129 2.426074 3.060180 0.000000 2.159203 6.283215 3.179016 3.340287 2.210408 1.107820 4.524242 2.570459 4.937532 5.694925 6.922539 7.161675 7.061507 3.431468 3.912981 4.185944 2.830007 2.377472 1.785701 0.000000 2.132630 4.176224 2.746840 4.201195 4.465934 3.469213 2.904275 1.104914 3.266452 3.630806 4.479817 4.705796 5.127667 2.902687 4.614099 4.960754 5.443833 4.768108 4.015720 3.656197 0.000000 2.167576 5.641230 2.890518 4.062312 3.797987 2.858606 3.810325 1.114477 4.498066 4.569551 5.723323 6.175473 6.655332 2.661059 4.784084 4.745210 4.806015 3.751133 3.684556 2.555624 1.797671 0.000000 2.120330 5.242313 3.442601 4.492284 4.181400 2.766241 4.073535 1.102917 4.175523 5.121923 6.037697 6.080159 5.897276 3.767420 4.851426 5.436755 4.984824 4.539542 3.055815 2.640532 1.780614 1.794422 0.000000 2.531294 2.125783 2.700186 3.207242 4.003335 3.464817 2.172957 3.420370 1.093178 3.419711 3.877727 3.375549 2.674458 3.748119 2.708469 4.081530 4.518634 4.908909 3.368632 4.417526 3.327962 4.417807 3.751055 0.000000 4.090334 3.886928 2.828724 3.765543 4.994973 5.247168 2.179785 4.426857 3.421806 1.094936 2.181897 3.427011 5.382693 2.484131 4.231864 3.605515 5.914593 5.089458 6.022887 5.829929 3.971659 4.568253 5.479577 4.334903 0.000000 5.811851 3.388922 4.778877 5.653159 7.048572 7.132284 3.449269 6.067071 3.877544 2.192718 1.092404 2.150634 4.627308 4.815187 5.692679 5.581640 7.854359 7.374564 7.665874 7.849819 5.295853 6.486440 6.944139 4.969286 2.533152 0.000000 6.046424 2.113257 5.424498 6.180802 7.524844 7.340899 3.906092 6.402927 3.359412 3.446747 2.195114 1.091886 2.616549 5.930983 5.804777 6.432070 8.162585 8.166975 7.523185 8.198652 5.620367 7.174019 6.985927 4.234653 4.360703 2.524455 0.000000 5.894702 2.134869 5.636761 5.954439 7.103545 6.843830 4.405740 6.586714 3.188036 4.763077 4.101678 2.789238 1.101757 6.528640 5.177584 6.443848 7.438929 8.012943 6.635859 7.833290 6.113684 7.575353 6.893300 3.421663 5.835655 4.846696 2.683321 0.000000 5.669852 2.134786 5.678563 6.406281 7.410985 6.817425 4.433260 5.963884 3.213371 4.774237 4.088502 2.760712 1.101519 6.483107 5.833570 7.039086 7.918825 8.258641 6.651507 7.654388 5.308784 6.977688 6.142799 3.435375 5.846781 4.819594 2.618494 1.802063 0.000000 4.734124 2.130944 4.901905 5.317348 6.168773 5.602214 3.969567 5.351443 2.559951 4.774162 4.537520 3.381680 1.098823 5.894630 4.582808 6.069579 6.510032 7.133097 5.252666 6.522184 5.011714 6.423598 5.450575 2.270982 5.849710 5.492904 3.682036 1.794027 1.793075 0.000000 C11H17N2(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 0 160.1311 AuxInfo=1/0/N:13,8,11,5,10,4,12,6,9,7,3,2,1/CRV:3.3,5.3,7.3,9.3,10.3/rA:30NNCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s2s7;s7;s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4205613 0.4798737 0.4509451 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= 6328 NPrTT= 31699 LenC2= 6007 LenP2D= 20472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.26D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.704106834184 -537.718756848820 -0.014650014636 -537.702714103052 0.016042745767 -536.921486107702 0.781227995350 -536.921513593765 -0.000027486063 -536.511113390937 0.410400202828 -537.538801739884 -1.027688348947 -537.376112414608 0.162689325277 -537.881939686331 -0.505827271723 -537.889338184571 -0.007398498240 -537.899704705017 -0.010366520446 -537.900547102744 -0.000842397727 -537.900652077289 -0.000104974545 -537.900672313491 -0.000020236201 -537.900673495293 -0.000001181802 -537.900673641987 -0.000000146694 -537.900673647529 -0.000000005542 -537.900673648582 -0.000000001053 -537.900673648760 -0.000000000177 -537.900673648758 0.000000000002 -537.900673648764 -0.000000000006 -537.900673649 21 5.351364639017e+02 -2.844059911889e+03 9.659541558545e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791961. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.99D-15 1.08D-09 XBig12= 1.29D+03 3.25D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.99D-15 1.08D-09 XBig12= 1.67D+02 2.17D+00. 90 vectors produced by pass 2 Test12= 5.99D-15 1.08D-09 XBig12= 3.94D-01 8.12D-02. 90 vectors produced by pass 3 Test12= 5.99D-15 1.08D-09 XBig12= 6.56D-05 8.26D-04. 43 vectors produced by pass 4 Test12= 5.99D-15 1.08D-09 XBig12= 5.17D-09 6.16D-06. 3 vectors produced by pass 5 Test12= 5.99D-15 1.08D-09 XBig12= 1.64D-13 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 406 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.960 9.712 123.608 3.013 -4.633 92.587 409.036 40.249 245.674 15.219 -16.730 144.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1414S 2017-10-10T19:53:21.000+02:00 -14.26264 -14.11524 -10.12407 -10.12173 -10.09537 -10.09006 -10.08739 -10.08682 -10.06970 -10.02816 -10.02299 -10.02112 -10.00627 -1.09497 -0.97278 -0.92368 -0.88533 -0.83144 -0.82447 -0.79620 -0.75023 -0.73418 -0.72051 -0.65883 -0.64486 -0.63958 -0.61722 -0.59395 -0.59035 -0.56949 -0.56390 -0.55639 -0.52826 -0.52345 -0.51261 -0.50159 -0.49837 -0.48817 -0.48379 -0.46176 -0.44791 -0.44175 -0.43083 -0.42824 -0.41482 -0.40106 -0.39720 -0.28701 -0.25190 -0.21973 -0.10080 -0.09602 -0.05535 -0.04955 -0.03519 -0.03317 -0.02650 -0.02080 -0.01730 -0.00895 -0.00612 0.00721 0.01605 0.01861 0.02424 0.03189 0.03769 0.04109 0.05194 0.05858 0.06412 0.06652 0.07111 0.07416 0.08173 0.09485 0.10222 0.11804 0.12054 0.12615 0.13371 0.14274 0.14748 0.15421 0.16328 0.16908 0.18005 0.18282 0.19654 0.20031 0.21143 0.21546 0.22051 0.23360 0.23699 0.24365 0.25086 0.26501 0.27679 0.28940 0.29209 0.30234 0.30840 0.32572 0.33397 0.34363 0.38328 0.39101 0.40866 0.41256 0.42376 0.45833 0.46766 0.47729 0.50262 0.52952 0.57168 0.64017 0.68633 0.71525 0.72750 0.74358 0.75390 0.76643 0.78451 0.80631 0.81495 0.83271 0.85049 0.88460 0.89072 0.91057 0.91312 0.92862 0.95141 0.95958 0.97411 0.98696 1.01345 1.03063 1.03768 1.05274 1.07017 1.09063 1.10422 1.13462 1.23217 1.27202 1.30281 1.36963 1.45813 22.17168 22.31431 22.37955 22.39933 22.43029 22.45410 22.47754 22.50635 22.53975 22.55456 22.57701 31.28452 31.42387 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 N N 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 -0.186256 -0.058510 -0.194419 -0.478323 -0.445999 -0.376260 0.516820 -0.635525 -0.293410 -0.342121 -0.147928 -0.157499 -0.589587 0.245720 0.230775 0.254790 0.257610 0.238256 0.239621 0.233427 0.219301 0.225105 0.251157 0.322140 0.286315 0.275417 0.288991 0.282681 0.280573 0.257136 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.186256 -0.058510 0.051301 0.007242 0.049867 0.096789 0.516820 0.060038 0.028730 -0.055806 0.127489 0.131492 0.230803 1.00000 -2.20924157e+00 1.65367233e-01 -1.32278984e-01 2.02959838e+02 9.71227346e+00 1.23608136e+02 3.01274273e+00 -4.63299768e+00 9.25874154e+01 -19.1476 -12.1746 -3.8286 -0.0002 0.0005 0.0005 23.7403 29.1105 64.2771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0107 27.7454 64.1643 84.5096 105.5923 196.8840 201.1183 209.0883 252.6914 277.3366 295.1271 382.1745 404.3540 427.1033 524.5988 541.9920 560.1113 593.4702 635.6980 686.6522 728.2589 802.4173 815.3419 841.7849 891.3952 896.2053 912.6181 928.0202 942.0544 967.7943 1001.2042 1012.8487 1027.9797 1050.3625 1070.7217 1091.8647 1102.3633 1121.3047 1123.8344 1128.6834 1144.2004 1177.9579 1192.0731 1198.6653 1216.0192 1235.5711 1241.5276 1271.4496 1286.4960 1300.1437 1313.6764 1336.6110 1343.7322 1372.0656 1423.4308 1438.9156 1457.6375 1464.1660 1466.4523 1470.0482 1471.4939 1476.4944 1481.5071 1492.9214 1501.7364 1569.8172 1615.0366 2888.2187 2913.4784 2978.9038 3004.7491 3018.6936 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