Gaussian 09 GINC-KIMIK2028 CBGUSER 000234701 EM64L-G09RevD.01 18-Dec-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 200.15519999999992 0 1 AuxInfo=1/0/N:15,13,14,10,11,12,5,16,9,7,8,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:26NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s3;s5;s2s6;s1s2;s7;s7;s4s8;s10;s11;s13s14;s3s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17681.inp" -scrdir="/scratch/" chk=000234701.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 000234701 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 16 5 6 9 8 9 6 16 12 16 7 17 18 8 10 11 12 19 13 20 14 21 22 15 23 15 24 25 26 1.475 1.3981 1.4278 1.4031 1.3411 1.3715 1.353 1.3456 1.3865 1.5105 1.1216 1.1148 1.4502 1.4012 1.4024 1.4133 1.0828 1.3982 1.088 1.397 1.0923 1.0974 1.3984 1.0891 1.3991 1.0895 1.089 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 8 6 12 1 1 1 7 7 17 1 1 3 5 5 10 2 2 6 1 1 2 7 7 13 7 7 14 4 4 8 10 10 15 11 11 15 13 13 14 3 3 4 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 6 9 9 9 16 16 7 17 18 17 18 18 3 8 8 10 11 11 6 12 12 2 19 19 13 20 20 14 21 21 8 22 22 15 23 23 15 24 24 14 25 25 4 26 26 126.2172 127.3771 106.1713 105.9357 113.6973 119.1934 110.9841 108.5946 108.9076 110.1026 111.7207 106.3781 130.4241 105.7982 123.7714 120.2842 119.6091 120.1062 109.6148 133.496 116.8892 112.4511 121.7225 125.8238 119.7842 120.5118 119.7039 119.8272 119.9673 120.205 119.6752 118.5219 121.8029 120.17 119.8482 119.9817 120.1382 119.8461 120.0157 119.9737 120.0256 120.0007 126.7731 117.3805 115.8464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 9 9 5 5 6 6 9 9 8 8 16 16 6 6 16 16 12 12 1 1 17 17 18 18 1 1 3 3 5 5 11 11 5 5 10 10 2 2 6 6 7 7 20 20 7 7 21 21 10 10 23 23 11 11 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 9 9 6 6 16 16 12 12 16 16 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 17 18 7 17 18 3 8 3 8 2 19 2 19 6 12 1 19 1 8 4 26 8 22 3 26 10 11 10 11 10 11 2 12 2 12 13 20 13 20 14 21 14 21 4 22 4 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 93.7512 -27.4087 -142.8579 -79.9038 158.9363 43.4872 4.5567 -176.3466 179.3103 -1.593 176.4216 -4.1359 1.7484 -178.8092 0.0275 -179.9891 -1.0879 179.497 178.8023 -0.152 0.0317 179.9836 0.0305 -179.9761 0.0282 -179.9243 106.5831 -73.6683 -133.1484 46.6002 -15.1778 164.5708 1.0226 -178.9639 -179.8047 0.2089 179.5006 -0.3885 -0.2468 179.8642 -179.6435 0.6234 0.1055 -179.6276 179.8796 -0.1135 -0.1379 179.869 0.2123 -179.8936 -179.8978 -0.0037 0.071 -179.891 179.8034 -0.1586 -0.0366 179.904 -179.9306 0.0101 -0.1056 179.9537 179.8563 -0.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6232 LenP2D= 21301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.65D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00103 0.00887 0.01503 0.01560 0.01693 0.01743 0.02003 0.02066 0.02083 0.02098 0.02100 0.02108 0.02110 0.02113 0.02122 0.02156 0.02249 0.04282 0.04633 0.05112 0.05504 0.06246 0.10613 0.11510 0.13875 0.15044 0.15399 0.15932 0.15991 0.15996 0.16027 0.16205 0.18638 0.21344 0.21884 0.22166 0.22774 0.23166 0.23319 0.24052 0.24897 0.25194 0.28061 0.30428 0.31766 0.32174 0.33481 0.33638 0.33989 0.34179 0.34646 0.34898 0.34917 0.34985 0.35496 0.36495 0.37134 0.40055 0.41674 0.42102 0.42832 0.43421 0.44630 0.45687 0.46171 0.46426 0.48707 0.50712 0.51987 0.52665 0.55613 RFO step: Lambda=-5.71804419D-10. 1 2 0.00113162 0.00000050 0.00000028 0.00000001 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 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 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 2.79456 2.63767 2.65564 2.66809 2.54206 2.56158 2.58580 2.58602 2.59792 2.88128 2.09069 2.08881 2.71551 2.67488 2.67994 2.66705 2.05677 2.67268 2.07371 2.66662 2.07227 2.06874 2.67004 2.07027 2.67492 2.07028 2.07023 2.06615 2.19366 2.24055 1.84897 1.81460 1.96417 2.06301 1.97573 1.83641 1.90504 1.93806 1.92564 1.87866 2.23933 1.84610 2.19775 2.09901 2.10316 2.08074 1.92554 2.33444 2.02321 1.98956 2.12062 2.17294 2.10300 2.08964 2.09054 2.10063 2.08884 2.09371 2.09529 2.04794 2.13996 2.09488 2.09237 2.09593 2.09771 2.09178 2.09369 2.08940 2.09705 2.09673 2.22294 2.03262 2.02763 2.11792 -0.00143 -2.01329 -1.02977 3.13406 1.12220 -0.01244 3.13290 3.13413 -0.00371 -3.13240 0.02046 0.00404 -3.12629 -0.00009 -3.13788 -0.00243 3.12750 -3.13900 -0.00187 -0.00064 3.14101 -0.00038 3.14097 0.00175 -3.13989 2.25959 -0.90743 -1.96248 1.15368 0.11902 -3.04801 0.00246 3.14101 -3.13550 0.00305 3.11268 -0.02823 -0.00381 3.13847 -3.11622 0.02437 0.00021 3.14080 3.13590 -0.00544 -0.00173 3.14011 0.00466 -3.14140 -3.13762 -0.00049 0.00255 3.14153 -3.13803 0.00094 -0.00187 3.13857 -3.13899 0.00145 -0.00172 3.14103 -3.14069 0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00080 0.00079 0.00082 0.00063 0.00062 0.00065 -0.00014 -0.00011 0.00000 0.00003 0.00012 0.00015 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00121 0.00111 0.00121 0.00111 0.00115 0.00105 -0.00002 -0.00003 0.00000 0.00000 -0.00013 -0.00015 -0.00003 -0.00005 0.00013 0.00015 0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00009 0.00009 0.00004 0.00005 0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 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 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 0.00088 0.00091 0.00067 0.00067 0.00071 -0.00017 -0.00014 0.00000 0.00002 0.00016 0.00019 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00002 -0.00002 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00120 0.00111 0.00120 0.00111 0.00114 0.00104 -0.00002 -0.00002 0.00000 0.00001 -0.00011 -0.00014 -0.00002 -0.00005 0.00011 0.00012 0.00002 0.00003 -0.00003 0.00005 -0.00004 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 2.79453 2.63766 2.65566 2.66809 2.54206 2.56158 2.58580 2.58601 2.59792 2.88128 2.09070 2.08882 2.71552 2.67487 2.67994 2.66705 2.05676 2.67269 2.07371 2.66661 2.07227 2.06874 2.67004 2.07027 2.67493 2.07028 2.07023 2.06615 2.19367 2.24053 1.84897 1.81461 1.96418 2.06301 1.97574 1.83640 1.90509 1.93805 1.92563 1.87861 2.23933 1.84610 2.19775 2.09898 2.10318 2.08074 1.92554 2.33444 2.02321 1.98955 2.12061 2.17297 2.10299 2.08965 2.09054 2.10062 2.08883 2.09373 2.09529 2.04795 2.13995 2.09489 2.09236 2.09593 2.09771 2.09179 2.09368 2.08940 2.09706 2.09673 2.22294 2.03261 2.02764 2.11880 -0.00055 -2.01238 -1.02910 3.13473 1.12290 -0.01261 3.13276 3.13413 -0.00369 -3.13224 0.02065 0.00402 -3.12627 -0.00007 -3.13788 -0.00243 3.12747 -3.13896 -0.00185 -0.00065 3.14098 -0.00034 3.14094 0.00174 -3.13990 2.26080 -0.90632 -1.96128 1.15479 0.12016 -3.04696 0.00244 3.14099 -3.13550 0.00306 3.11256 -0.02837 -0.00383 3.13842 -3.11611 0.02450 0.00023 3.14083 3.13587 -0.00539 -0.00177 3.14015 0.00466 -3.14141 -3.13760 -0.00047 0.00255 3.14153 -3.13805 0.00093 -0.00185 3.13857 -3.13896 0.00146 -0.00174 3.14103 -3.14072 0.00205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.003873 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.341744e-09 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 1 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 16 5 6 9 8 9 6 16 12 16 7 17 18 8 10 11 12 19 13 20 14 21 22 15 23 15 24 25 26 1.4788 1.3958 1.4053 1.4119 1.3452 1.3555 1.3683 1.3685 1.3748 1.5247 1.1063 1.1053 1.437 1.4155 1.4182 1.4113 1.0884 1.4143 1.0974 1.4111 1.0966 1.0947 1.4129 1.0955 1.4155 1.0955 1.0955 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 8 6 12 1 1 1 7 7 17 1 1 3 5 5 10 2 2 6 1 1 2 7 7 13 7 7 14 4 4 8 10 10 15 11 11 15 13 13 14 3 3 4 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 6 9 9 9 16 16 7 17 18 17 18 18 3 8 8 10 11 11 6 12 12 2 19 19 13 20 20 14 21 21 8 22 22 15 23 23 15 24 24 14 25 25 4 26 26 125.6873 128.3739 105.9381 103.9692 112.5389 118.202 113.2011 105.2187 109.1507 111.0425 110.3309 107.6391 128.3041 105.7737 125.9218 120.2642 120.5025 119.2175 110.3251 133.7534 115.9212 113.9934 121.5026 124.5006 120.4929 119.7277 119.7793 120.3571 119.682 119.9609 120.051 117.3382 122.6107 120.0281 119.8837 120.0877 120.1902 119.8503 119.9594 119.7137 120.1524 120.1339 127.3649 116.4604 116.1748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 9 9 5 5 6 6 9 9 8 8 16 16 6 6 16 16 12 12 1 1 17 17 18 18 1 1 3 3 5 5 11 11 5 5 10 10 2 2 6 6 7 7 20 20 7 7 21 21 10 10 23 23 11 11 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 9 9 6 6 16 16 12 12 16 16 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 17 18 7 17 18 3 8 3 8 2 19 2 19 6 12 1 19 1 8 4 26 8 22 3 26 10 11 10 11 10 11 2 12 2 12 13 20 13 20 14 21 14 21 4 22 4 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 121.3481 -0.0818 -115.353 -59.0017 179.5684 64.2972 -0.7127 179.5021 179.5725 -0.2127 -179.4732 1.1724 0.2313 -179.123 -0.0049 -179.7874 -0.1394 179.1926 -179.8517 -0.1069 -0.0365 179.9666 -0.0221 179.9644 0.1004 -179.9026 129.4652 -51.9919 -112.4417 66.1012 6.8193 -174.6378 0.1411 179.9664 -179.6508 0.1745 178.3433 -1.6173 -0.2182 179.8212 -178.5462 1.3964 0.0118 179.9544 179.6741 -0.3117 -0.0991 179.9151 0.2668 -179.9888 -179.7726 -0.0283 0.1463 179.9964 -179.7961 0.054 -0.1069 179.8267 -179.8507 0.0829 -0.0985 179.9679 -179.9485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.15519999999992 AuxInfo=1/0/N:15,13,14,10,11,12,5,16,9,7,8,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:26NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s3;s5;s2s6;s1s2;s7;s7;s4s8;s10;s11;s13s14;s3s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302079 0.000000 2.514486 3.641735 0.000000 4.109767 3.749203 2.449340 0.000000 1.475029 3.721476 3.163598 5.261666 0.000000 1.398119 2.331943 1.371521 2.738145 2.562698 0.000000 2.460280 4.411165 3.889325 5.937461 1.510475 3.398015 0.000000 2.271938 1.403149 2.489031 2.385582 3.711726 1.450168 4.458752 0.000000 1.427772 1.341100 3.611601 4.514654 2.602149 2.259466 3.320407 2.191046 0.000000 3.442163 5.073124 5.239693 7.162564 2.525746 4.580651 1.401167 5.440022 3.874825 0.000000 3.146548 4.945131 3.680114 5.676300 2.518270 3.571400 1.402449 4.676547 4.129889 2.429301 0.000000 3.590314 2.587667 2.854290 1.345606 4.957008 2.440114 5.656140 1.413272 3.590043 6.722335 5.630401 0.000000 4.633469 6.083621 6.177142 8.018112 3.808482 5.621356 2.421713 6.425266 5.002801 1.398234 2.799198 7.621224 0.000000 4.417359 5.975223 4.926716 6.725708 3.802943 4.835130 2.422273 5.792743 5.200278 2.800123 1.396989 6.678452 2.422419 0.000000 5.031010 6.480886 6.048768 7.828285 4.307486 5.728291 2.797047 6.578721 5.572043 2.424028 2.423204 7.603212 1.398400 1.399140 0.000000 3.642487 4.099307 1.353032 1.386519 4.487766 2.281097 5.153940 2.721638 4.466824 6.486288 4.795280 2.356507 7.346528 5.910172 7.101175 0.000000 2.118671 4.397236 2.821777 5.160805 1.121599 2.709681 2.168890 4.069537 3.457639 3.330140 2.744754 5.127087 4.501014 4.088050 4.804471 4.163403 0.000000 2.117592 4.076920 4.088768 6.079942 1.114806 3.371844 2.184189 4.338714 2.823037 2.651944 3.440514 5.654517 4.041066 4.595323 4.834970 5.385780 1.790509 0.000000 2.199279 2.161232 4.606445 5.592147 2.904398 3.289363 3.458125 3.245063 1.082815 3.612786 4.497495 4.621082 4.734428 5.435933 5.537486 5.532274 3.911267 2.777392 0.000000 3.625687 5.112715 5.743749 7.613997 2.739984 4.933560 2.166803 5.687134 3.822058 1.088007 3.418323 7.051267 2.155567 3.888110 3.407368 7.011322 3.631338 2.414094 3.301327 0.000000 3.100387 4.874352 2.858594 4.890976 2.719250 3.102528 2.165708 4.301786 4.261301 3.418451 1.092280 5.061001 3.891470 2.163332 3.414210 3.890385 2.610066 3.784130 4.856532 4.320994 0.000000 4.470552 2.958641 3.950974 2.103633 5.897681 3.458971 6.566411 2.199189 4.180742 7.535077 6.574526 1.097437 8.398791 7.548964 8.406178 3.348248 6.153463 6.521818 5.114639 7.810210 6.063202 0.000000 5.496391 6.792359 7.209187 9.000312 4.681983 6.570472 3.408635 7.285400 5.689516 2.158028 3.888316 8.519756 1.089118 3.409418 2.159602 8.382227 5.426889 4.724495 5.244749 2.479419 4.980588 9.241544 0.000000 5.169998 6.618413 5.222186 6.863043 4.674123 5.342579 3.409590 6.270776 5.995855 3.889624 2.157205 6.971052 3.409889 1.089504 2.160949 6.032000 4.810873 5.553234 6.339942 4.977608 2.488727 7.828515 4.309384 0.000000 6.086167 7.417020 7.012512 8.697640 5.396489 6.732448 3.886054 7.524811 6.563239 3.410463 3.409430 8.490794 2.159978 2.160378 1.089007 7.996885 5.871136 5.903643 6.494559 4.305174 4.312894 9.253225 2.487581 2.488666 0.000000 4.584871 5.201734 2.102185 2.114636 5.229987 3.287942 5.827376 3.823339 5.521574 7.204408 5.300847 3.326421 7.996082 6.339168 7.622927 1.102762 4.722705 6.150654 6.572809 7.796020 4.283552 4.213351 9.061923 6.313671 8.470187 0.000000 1.1746954 0.3269204 0.2895694 -9.98561 -9.97340 -9.96742 -9.95848 -9.95230 -9.92853 -9.91838 -9.91645 -9.91535 -9.91495 -9.91349 -0.96545 -0.90876 -0.85110 -0.82165 -0.79663 -0.72517 -0.71330 -0.69267 -0.65628 -0.62116 -0.59761 -0.56651 -0.55951 -0.54145 -0.50503 -0.49204 -0.48049 -0.45926 -0.43690 -0.42822 -0.42197 -0.41543 -0.40746 -0.39053 -0.38768 -0.37973 -0.36451 -0.35307 -0.33957 -0.32184 -0.31336 -0.30843 -0.26971 -0.25082 -0.24274 -0.23967 -0.23696 -0.23307 -0.20284 -0.08967 -0.06014 -0.04977 -0.04817 -0.02306 0.07092 0.07586 0.07843 0.08181 0.08870 0.09659 0.10562 0.12208 0.12367 0.13256 0.13429 0.13937 0.14305 0.14942 0.16465 0.17131 0.19808 0.20276 0.21177 0.21544 0.23198 0.23943 0.24380 0.24877 0.25974 0.26153 0.26857 0.27204 0.28263 0.28810 0.29320 0.30635 0.31467 0.32199 0.32434 0.32670 0.33632 0.34027 0.34499 0.36279 0.36783 0.37610 0.37980 0.38620 0.39467 0.40335 0.40607 0.41117 0.42235 0.42699 0.44325 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.08196 -14.02593 -14.01364 -14.00926 -9.99208 -9.98561 -9.97340 -9.96742 -9.95848 -9.95230 -9.92853 -9.91838 -9.91645 -9.91535 -9.91495 -9.91349 -0.96545 -0.90876 -0.85110 -0.82165 -0.79663 -0.72517 -0.71330 -0.69267 -0.65628 -0.62116 -0.59761 -0.56651 -0.55951 -0.54145 -0.50503 -0.49204 -0.48049 -0.45926 -0.43690 -0.42822 -0.42197 -0.41543 -0.40746 -0.39053 -0.38768 -0.37973 -0.36451 -0.35307 -0.33957 -0.32184 -0.31336 -0.30843 -0.26971 -0.25082 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-0.05800 -0.08949 -0.03061 -0.01905 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 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15925 0.83095 0.83202 0.70890 1.00994 0.99474 1.06501 0.16369 0.10080 0.28114 1.15982 0.83027 0.89023 0.76853 0.93754 0.99343 0.97406 0.06669 0.16767 0.27097 1.15974 0.83033 0.88695 0.73290 1.00889 0.94427 0.97684 0.14125 0.04074 0.29718 1.15978 0.83035 0.89287 0.72453 1.05503 0.98497 0.88235 0.25245 0.06610 0.15534 1.17426 0.81419 0.72659 0.75591 0.80524 0.96938 0.88167 0.07444 0.25971 0.13569 1.17430 0.81412 0.76704 0.28280 0.84977 0.86971 0.86254 0.07020 0.00130 0.17045 1.17436 0.81401 0.75786 0.34573 0.87491 0.91325 0.81660 -0.08645 -0.19955 0.07998 1.17431 0.81402 0.76418 0.36855 0.90995 0.84951 0.85101 -0.00150 0.07113 0.16105 1.17446 0.81417 0.78366 0.43954 0.88402 0.87183 0.79641 0.13058 0.13061 0.16701 1.17437 0.81404 0.75321 0.53621 0.88758 0.92169 0.82031 0.09353 0.21442 0.21111 1.17436 0.81401 0.75355 0.54887 0.90468 0.91172 0.81344 0.16179 0.11465 0.16648 1.17442 0.81409 0.77059 0.51624 0.90026 0.85779 0.82633 0.17925 0.10301 0.16873 1.17439 0.81413 0.75691 0.50764 0.89644 0.91590 0.80831 0.14203 0.04756 0.15979 1.17439 0.81411 0.75675 0.51391 0.88171 0.92960 0.80890 0.01748 0.15291 0.18130 1.17439 0.81414 0.75681 0.52180 0.89755 0.90534 0.81582 0.13583 0.00787 0.20607 1.17447 0.81425 0.78277 0.48184 0.81615 0.93144 0.80336 0.19424 0.15957 0.19664 0.50021 0.24089 0.50859 0.25981 0.51289 0.21745 0.52022 0.24375 0.51465 0.21725 0.51131 0.22692 0.51881 0.24803 0.51832 0.24630 0.51849 0.24444 0.51051 0.24289 -4.2631 -1.2183 1.3141 4.6245 -96.6137 -89.3943 -93.4564 1.4801 4.5794 -5.3932 -3.4589 3.7605 -0.3016 1.4801 4.5794 -5.3932 -67.9962 2.5280 2.3807 -31.6415 -21.5596 -20.5641 -0.0314 0.1271 9.4661 9.8700 -3911.2697 -880.5544 -416.0453 -163.2217 96.8103 -26.1710 -21.4225 -33.1549 -18.4518 -834.9828 -700.5089 -238.4710 -1.9498 42.7833 -27.6928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:15,13,14,10,11,12,5,16,9,7,8,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:26NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s3;s5;s2s6;s1s2;s7;s7;s4s8;s10;s11;s13s14;s3s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306915 0.000000 2.476126 3.643839 0.000000 4.101064 3.781883 2.458786 0.000000 1.478817 3.734010 3.101758 5.236145 0.000000 1.395792 2.338336 1.355529 2.726920 2.558006 0.000000 2.507631 4.424546 4.215755 6.264776 1.524710 3.643618 0.000000 2.259124 1.411892 2.487561 2.408093 3.700626 1.436988 4.622270 0.000000 1.405306 1.345201 3.564620 4.510184 2.596541 2.236153 3.209528 2.172551 0.000000 3.662089 5.432017 5.530953 7.607142 2.550246 4.925382 1.415483 5.836650 4.120795 0.000000 3.047586 4.619567 4.335873 6.165802 2.555576 3.857059 1.418162 4.713025 3.649663 2.444277 0.000000 3.570273 2.596418 2.854363 1.368461 4.932763 2.414519 5.886964 1.411340 3.572590 7.163450 5.834757 0.000000 4.846232 6.415591 6.659007 8.668623 3.853214 6.063978 2.456748 6.895425 5.162397 1.414323 2.825466 8.201897 0.000000 4.395388 5.738067 5.701410 7.431263 3.853179 5.228649 2.454622 5.968848 4.789054 2.822311 1.411112 7.065772 2.445954 0.000000 5.144656 6.549383 6.733277 8.594376 4.364099 6.192238 2.839654 6.954010 5.445239 2.448814 2.450268 8.161602 1.412925 1.415508 0.000000 3.619623 4.111065 1.368345 1.374761 4.444837 2.265343 5.517289 2.724924 4.437179 6.861037 5.481404 2.353889 7.949654 6.790728 7.922022 0.000000 2.066364 4.350653 2.599501 4.984329 1.106347 2.584336 2.181768 3.957230 3.418178 3.235694 2.918210 4.978528 4.458018 4.230521 4.859878 3.961577 0.000000 2.116879 4.134999 3.799797 5.866269 1.105349 3.231400 2.172015 4.255897 2.944677 2.632144 3.463906 5.510085 4.044032 4.625718 4.859828 5.109813 1.785196 0.000000 2.181273 2.157023 4.560597 5.594007 2.901385 3.272626 3.163353 3.231267 1.088393 3.731940 3.736227 4.610011 4.668249 4.666133 5.072877 5.506818 3.914650 3.030827 0.000000 3.927989 5.699673 5.846503 7.952030 2.752432 5.233188 2.179056 6.146502 4.355734 1.097361 3.439698 7.495506 2.178570 3.919666 3.441436 7.196384 3.450566 2.369992 3.895576 0.000000 2.844538 4.239480 3.632402 5.284206 2.758941 3.269985 2.180342 4.086616 3.530918 3.438246 1.096599 5.046760 3.922063 2.177008 3.443311 4.635591 2.900292 3.823574 3.904106 4.346138 0.000000 4.461290 2.979330 3.947827 2.108816 5.885597 3.437801 6.775226 2.203553 4.184306 8.011553 6.679144 1.094732 9.004636 7.837233 8.929571 3.335395 6.020583 6.418647 5.126739 8.341703 5.897587 0.000000 5.767203 7.287425 7.649666 9.685325 4.727117 7.037738 3.446892 7.850714 6.007042 2.178189 3.920997 9.187835 1.095538 3.440396 2.179123 8.962143 5.343575 4.723269 5.394007 2.505182 5.017595 9.974150 0.000000 5.087778 6.206430 6.124640 7.645141 4.729007 5.727081 3.445507 6.363579 5.433197 3.917853 2.174946 7.323966 3.439124 1.095545 2.180076 7.070804 5.005549 5.593987 5.394137 5.015209 2.504055 8.037516 4.346665 0.000000 6.209711 7.496253 7.763889 9.566586 5.459594 7.233323 3.935172 7.941996 6.435981 3.442481 3.442784 9.123655 2.179800 2.181929 1.095518 8.918011 5.933415 5.934857 6.009055 4.346967 4.347783 9.853373 2.512427 2.512584 0.000000 4.542998 5.203407 2.097872 2.100353 5.159143 3.258481 6.209557 3.817893 5.475478 7.540081 6.134308 3.324587 8.607168 7.403330 8.550270 1.093362 4.487625 5.812127 6.529223 7.873804 5.271300 4.202428 9.617112 7.633337 9.525780 0.000000 1.4117093 0.2786385 0.2671842 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= 177 177 178 178 178 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6175 LenP2D= 21013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.93D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -681.187624391509 -681.187988785447 -0.000364393938 -681.310603632203 -0.122614846757 -681.323350441838 -0.012746809635 -681.362434876371 -0.039084434532 -681.365111911306 -0.002677034935 -681.365287022366 -0.000175111060 -681.365324192270 -0.000037169904 -681.365326301488 -0.000002109218 -681.365393061368 -0.000066759880 -681.365393318915 -0.000000257547 -681.365393249017 0.000000069898 -681.365393421428 -0.000000172411 -681.365393425636 -0.000000004208 -681.365393426538 -0.000000000902 -681.365393426588 -0.000000000050 -681.365393426609 -0.000000000021 -681.365393427 17 6.783371756780e+02 -3.558069057532e+03 1.211348893160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67724746e+00 -4.79328568e-01 5.17015320e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007425834 -0.003081102 -0.002985608 0.001568999 -0.008404572 -0.006435435 -0.014517266 -0.011651939 0.003581990 0.002881651 0.019298606 0.007869452 0.001456247 0.000828831 0.014205033 0.012403921 0.002149864 -0.004344442 0.003918368 -0.004567009 0.008430422 -0.012451258 -0.000419483 0.007719210 0.006336212 0.020633413 0.009036626 -0.000805913 -0.003732225 0.001259469 0.005699319 0.006582474 0.000774332 -0.004260679 -0.013177603 -0.003944066 -0.008584668 -0.006987257 -0.003139946 0.000974533 0.009895886 -0.003852509 -0.008528470 0.002830665 -0.006002536 0.010795096 0.001149318 -0.006587315 0.002431134 -0.006408120 -0.008934665 0.001791069 0.004050763 -0.005091845 -0.001971777 -0.003055605 -0.000136737 0.000579250 -0.005419499 0.002940644 0.002231978 0.001447723 0.001498905 -0.000428569 0.001268443 0.000890602 -0.003536641 -0.002634687 -0.001046287 -0.000206580 0.003877833 -0.001389257 -0.003564262 0.001331811 -0.002446366 -0.001637527 -0.005806529 -0.001869673 0.020633413 0.006601739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -681.369910450852 -681.369993312794 -0.000082861942 -681.369993406960 -0.000000094165 -681.369895265804 0.000098141155 -681.369894517153 0.000000748651 -681.369895748097 -0.000001230944 -681.369895747061 0.000000001036 -681.369895780887 -0.000000033826 -681.369895781605 -0.000000000718 -681.369895781750 -0.000000000145 -681.369895781743 0.000000000008 -681.369895782 11 6.781547711063e+02 -3.533839327002e+03 1.199275830740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.081463 -14.025897 -14.014740 -14.012163 -9.990899 -9.984173 -9.972062 -9.967189 -9.959529 -9.953221 -9.936058 -9.924056 -9.922630 -9.921881 -9.921449 -9.921238 -0.970602 -0.909219 -0.851449 -0.820610 -0.792541 -0.725331 -0.714392 -0.690835 -0.657974 -0.622984 -0.599236 -0.568278 -0.560772 -0.539610 -0.504160 -0.491282 -0.479166 -0.459142 -0.441470 -0.420346 -0.419722 -0.417598 -0.408143 -0.389847 -0.387350 -0.379654 -0.374784 -0.352719 -0.336091 -0.322910 -0.316080 -0.308769 -0.272860 -0.254346 -0.242917 -0.239726 -0.238369 -0.234247 -0.206976 -0.090812 -0.058948 -0.056527 -0.051723 -0.024870 0.068890 0.076800 0.078596 0.081071 0.088791 0.097038 0.112358 0.118526 0.120746 0.129253 0.133860 0.138037 0.141202 0.148502 0.163994 0.167614 0.191096 0.197312 0.210662 0.211745 0.227863 0.233477 0.243174 0.245399 0.255903 0.261407 0.265467 0.267912 0.275150 0.285842 0.292872 0.305582 0.313322 0.321401 0.323200 0.331456 0.335758 0.338914 0.346464 0.357806 0.365796 0.370735 0.374645 0.381453 0.391322 0.397637 0.401664 0.409622 0.417527 0.419658 0.431225 0.452148 0.463570 0.478034 0.487455 0.490035 0.501241 0.532967 0.550249 0.555882 0.572389 0.587214 0.596386 0.605621 0.614965 0.620415 0.633380 0.643888 0.650150 0.664565 0.691062 0.692072 0.701121 0.733486 0.776162 0.797857 0.812266 0.825461 0.853245 0.880397 0.895108 0.912385 0.918194 0.931696 0.956244 0.988741 0.998930 1.014516 1.048551 1.073382 1.108704 1.130148 1.160316 1.162327 1.200813 1.212666 1.241937 1.271728 1.316993 1.396041 1.415700 1.447731 1.467005 1.507035 22.285026 22.354820 22.436761 22.483572 22.511432 22.540099 22.557509 22.596855 22.637599 22.663753 22.669320 22.759431 31.459957 31.485362 31.505356 31.541039 22.044555 22.046031 22.047115 22.046733 15.952659 15.955125 15.956284 15.957076 15.955147 15.952216 15.955535 15.954968 15.955946 15.955720 15.955987 15.955085 1.786699 1.856362 1.976589 2.068512 1.565856 1.733413 1.739819 1.606915 1.671491 1.714098 1.779710 1.495425 1.507728 1.507281 1.455484 1.565102 1.089551 1.425873 1.316550 1.271166 1.285228 1.532042 1.461692 1.197562 1.261664 1.379923 1.370098 1.290545 1.017882 1.421318 1.371756 1.420827 1.950512 1.531756 1.179755 1.486189 1.707110 1.516594 1.915127 1.686455 1.538478 1.531714 1.607293 1.905400 1.771786 1.877950 1.237950 1.593921 1.552947 1.335790 1.537142 1.292134 1.505444 1.217813 1.333457 1.516001 1.335237 1.482815 1.303211 1.490097 1.331739 1.220586 1.260515 1.625665 1.308172 1.674119 1.632580 1.287295 1.521437 1.730719 1.361781 1.262028 1.631824 1.484990 1.640964 2.053627 1.495980 1.667047 1.580454 1.454006 1.924880 1.654852 1.698065 1.692551 1.733903 1.927243 1.749143 1.821529 1.958992 2.042714 2.019059 1.843748 1.881344 2.295772 2.659802 2.270295 1.978013 1.851144 1.906475 2.597792 2.713619 2.084860 3.243825 2.161276 2.162705 2.428773 2.256484 2.754281 2.803451 2.381988 2.026547 1.925694 1.969483 2.271262 2.321921 2.012863 2.457667 2.360305 2.475517 2.542358 2.578771 2.601869 2.510572 2.551545 2.833274 2.793423 2.886252 2.840267 2.857513 2.991713 2.777552 2.902832 2.931019 2.892390 2.660131 2.677999 2.767407 2.595546 2.708902 2.881097 2.786793 2.939765 2.838824 3.639309 3.781527 3.815413 3.175540 3.935910 57.408842 57.407423 57.400235 57.398106 57.410045 57.406176 57.402596 57.401009 57.386440 57.394561 57.393948 57.381610 80.072476 80.072125 80.069133 80.068832 6.781547711063D+02 PT4216.800S 2017-12-18T09:55:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.146433 -0.059214 -0.019086 -0.003763 -0.597079 0.137765 0.509304 0.037773 -0.192288 -0.426487 -0.363548 -0.310713 -0.223093 -0.231057 -0.235636 -0.354728 0.258900 0.231603 0.269660 0.236026 0.268108 0.261772 0.233160 0.235383 0.237072 0.246599 0.00000 -9.98417 -9.97206 -9.96719 -9.95953 -9.95322 -9.93606 -9.92406 -9.92263 -9.92188 -9.92145 -9.92124 -0.97060 -0.90922 -0.85145 -0.82061 -0.79254 -0.72533 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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 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 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 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 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 1.15922 0.83097 0.83051 0.70811 0.99927 1.04171 1.04086 0.14278 0.20597 0.21236 1.15987 0.83021 0.89390 0.78248 0.92317 0.94704 1.02007 0.01639 0.20807 0.28308 1.15977 0.83031 0.89020 0.73071 1.00643 0.91440 1.00488 0.09646 0.11936 0.26758 1.15982 0.83031 0.89567 0.73518 1.09648 0.93074 0.88173 0.26408 0.15221 0.06266 1.17426 0.81416 0.72842 0.72693 0.80736 0.97972 0.87294 0.07074 0.24581 0.13041 1.17428 0.81408 0.77003 0.26289 0.84927 0.85923 0.88671 0.03684 0.07095 0.14210 1.17439 0.81404 0.75601 0.38002 0.88799 0.86305 0.83531 -0.13745 -0.08342 0.01291 1.17431 0.81402 0.76371 0.36185 0.92261 0.84423 0.84805 -0.04703 0.12329 0.15668 1.17444 0.81416 0.78339 0.43629 0.91258 0.84974 0.79779 0.11335 0.16407 0.14587 1.17440 0.81407 0.75183 0.55795 0.90541 0.86565 0.84041 0.07912 0.22539 0.22755 1.17438 0.81404 0.75197 0.55663 0.92699 0.85444 0.83248 0.15303 0.15810 0.13539 1.17444 0.81409 0.77029 0.52350 0.91765 0.80941 0.84713 0.17762 0.13478 0.14371 1.17442 0.81415 0.75645 0.52180 0.91936 0.85797 0.82542 0.11914 0.11394 0.11179 1.17442 0.81414 0.75666 0.52509 0.90039 0.86547 0.83680 -0.02444 0.17763 0.19660 1.17443 0.81417 0.75647 0.53541 0.92092 0.84818 0.83120 0.11287 0.08562 0.15831 1.17447 0.81423 0.78393 0.47494 0.82894 0.87432 0.85068 0.19042 0.17932 0.18340 0.50417 0.22664 0.51244 0.24570 0.51090 0.21108 0.51576 0.25068 0.51455 0.24081 0.51222 0.22367 0.51554 0.25305 0.51533 0.25239 0.51525 0.25079 0.51469 0.23470 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 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.171757 -0.064268 -0.020082 -0.008871 -0.550750 0.133615 0.497156 0.038277 -0.191685 -0.441778 -0.357458 -0.312627 -0.214443 -0.222743 -0.237575 -0.354661 0.269191 0.241855 0.278013 0.233558 0.244645 0.264118 0.231412 0.232286 0.233960 0.250609 0.00000 -1.80300080e+00 -4.02488285e-01 3.38348316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5828 -1.0230 0.8600 4.7737 -95.7805 -91.9643 -93.8975 1.1123 2.6517 -7.2224 -1.8998 1.9165 -0.0167 1.1123 2.6517 -7.2224 -107.7473 -3.5435 1.0068 -20.9803 -27.2723 -19.0601 -5.2533 5.6528 5.5789 11.5620 -4495.3663 -653.0725 -546.6837 -225.2080 -63.0737 -110.6424 -49.8125 -87.8680 -64.7818 -900.5656 -808.2079 -188.9688 -54.9791 8.0209 -31.5736 0 -681.3698958 9.772E-9 4.203E-6 -1.4124248,1.4248588,-0.012434,0.8270004,1.971492,-5.3696769 C01 [X(C12H10N4)] -1.8030008 -0.4024883 0.3383483 @ 0.000001251 0.000010953 0.000005243 -0.000000657 -0.000003922 0.000010712 0.000000650 0.000002464 -0.000002098 -0.000001294 -0.000003910 -0.000003560 -0.000000903 0.000001148 -0.000001575 -0.000003567 -0.000004795 0.000001414 -0.000003231 -0.000003379 0.000003022 -0.000001354 -0.000005054 -0.000001922 0.000000637 -0.000006890 0.000000222 0.000004126 0.000005436 0.000004704 -0.000000414 0.000003993 -0.000008295 0.000005012 -0.000006511 0.000006394 -0.000003836 0.000005055 -0.000003872 0.000007764 -0.000000170 -0.000004520 -0.000001337 -0.000003137 0.000000585 0.000001650 0.000001317 -0.000003711 -0.000000106 0.000004987 -0.000002057 -0.000002701 0.000006240 0.000005585 -0.000003082 -0.000001950 0.000007456 -0.000002550 0.000005996 0.000004251 0.000002659 -0.000002501 -0.000003197 -0.000000936 -0.000008367 0.000000624 -0.000001197 0.000004210 0.000001868 0.000001613 -0.000003287 -0.000007660 0.000001122 0.000000211 -0.000004411 0.000000681 0.000001863 -0.000005198 200.15519999999992 AuxInfo=1/0/N:15,13,14,10,11,12,5,16,9,7,8,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:26NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s3;s5;s2s6;s1s2;s7;s7;s4s8;s10;s11;s13s14;s3s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000234701 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:15,13,14,10,11,12,5,16,9,7,8,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:26NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s3;s5;s2s6;s1s2;s7;s7;s4s8;s10;s11;s13s14;s3s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18821.inp" -scrdir="/scratch/" chk=000234701-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 000234701 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000132 0.000032 0.039181 0.015656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.816418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.0387904701 180 424 180 55 55 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 26 26 26 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 0 200.15519999999992 AuxInfo=1/0/N:15,13,14,10,11,12,5,16,9,7,8,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:26NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s3;s5;s2s6;s1s2;s7;s7;s4s8;s10;s11;s13s14;s3s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306915 0.000000 2.476126 3.643840 0.000000 4.101064 3.781884 2.458787 0.000000 1.478818 3.734011 3.101759 5.236145 0.000000 1.395792 2.338336 1.355529 2.726920 2.558007 0.000000 2.507632 4.424546 4.215755 6.264777 1.524710 3.643619 0.000000 2.259124 1.411892 2.487561 2.408093 3.700626 1.436988 4.622270 0.000000 1.405306 1.345201 3.564621 4.510185 2.596541 2.236153 3.209529 2.172551 0.000000 3.662089 5.432017 5.530954 7.607143 2.550246 4.925383 1.415483 5.836651 4.120796 0.000000 3.047587 4.619567 4.335874 6.165802 2.555577 3.857060 1.418162 4.713026 3.649663 2.444278 0.000000 3.570273 2.596419 2.854363 1.368462 4.932764 2.414518 5.886964 1.411340 3.572590 7.163450 5.834757 0.000000 4.846232 6.415590 6.659007 8.668623 3.853213 6.063978 2.456747 6.895424 5.162397 1.414322 2.825466 8.201897 0.000000 4.395389 5.738067 5.701410 7.431264 3.853178 5.228650 2.454621 5.968848 4.789054 2.822310 1.411112 7.065772 2.445954 0.000000 5.144656 6.549383 6.733277 8.594376 4.364099 6.192238 2.839654 6.954010 5.445239 2.448814 2.450268 8.161602 1.412925 1.415508 0.000000 3.619622 4.111065 1.368345 1.374762 4.444837 2.265342 5.517289 2.724924 4.437179 6.861037 5.481404 2.353890 7.949653 6.790728 7.922022 0.000000 2.066364 4.350653 2.599501 4.984329 1.106347 2.584337 2.181768 3.957230 3.418178 3.235694 2.918210 4.978528 4.458017 4.230521 4.859878 3.961577 0.000000 2.116879 4.135000 3.799797 5.866270 1.105349 3.231401 2.172016 4.255898 2.944678 2.632145 3.463907 5.510085 4.044031 4.625718 4.859828 5.109813 1.785196 0.000000 2.181273 2.157023 4.560597 5.594007 2.901385 3.272626 3.163353 3.231266 1.088393 3.731940 3.736227 4.610010 4.668249 4.666133 5.072878 5.506817 3.914650 3.030827 0.000000 3.927989 5.699672 5.846502 7.952030 2.752432 5.233188 2.179057 6.146502 4.355734 1.097362 3.439699 7.495506 2.178570 3.919666 3.441437 7.196384 3.450565 2.369992 3.895576 0.000000 2.844538 4.239480 3.632402 5.284207 2.758942 3.269986 2.180343 4.086617 3.530919 3.438246 1.096599 5.046760 3.922062 2.177008 3.443311 4.635591 2.900292 3.823575 3.904107 4.346139 0.000000 4.461289 2.979330 3.947827 2.108815 5.885597 3.437800 6.775226 2.203553 4.184306 8.011553 6.679143 1.094731 9.004636 7.837233 8.929571 3.335394 6.020583 6.418647 5.126739 8.341702 5.897587 0.000000 5.767202 7.287425 7.649666 9.685324 4.727116 7.037738 3.446891 7.850713 6.007042 2.178188 3.920997 9.187835 1.095538 3.440395 2.179123 8.962142 5.343574 4.723269 5.394007 2.505183 5.017594 9.974149 0.000000 5.087778 6.206430 6.124640 7.645142 4.729007 5.727081 3.445507 6.363579 5.433197 3.917853 2.174945 7.323966 3.439124 1.095545 2.180076 7.070804 5.005549 5.593987 5.394138 5.015210 2.504055 8.037516 4.346665 0.000000 6.209711 7.496253 7.763889 9.566586 5.459594 7.233324 3.935172 7.941997 6.435982 3.442481 3.442784 9.123655 2.179801 2.181929 1.095519 8.918011 5.933415 5.934858 6.009056 4.346968 4.347783 9.853373 2.512427 2.512585 0.000000 4.542998 5.203407 2.097871 2.100354 5.159144 3.258481 6.209558 3.817894 5.475478 7.540081 6.134308 3.324588 8.607167 7.403330 8.550270 1.093362 4.487625 5.812127 6.529223 7.873804 5.271300 4.202428 9.617112 7.633337 9.525780 0.000000 C12H10N4 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 0 200.15519999999992 AuxInfo=1/0/N:15,13,14,10,11,12,5,16,9,7,8,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:26NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s3;s5;s2s6;s1s2;s7;s7;s4s8;s10;s11;s13s14;s3s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4117090 0.2786385 0.2671842 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= 6786 NPrTT= 35346 LenC2= 6175 LenP2D= 21013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.93D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -681.203943767538 -681.205155710119 -0.001211942582 -681.320676368436 -0.115520658317 -681.329687007258 -0.009010638822 -681.367015814068 -0.037328806810 -681.369700294347 -0.002684480279 -681.369918975970 -0.000218681623 -681.369949404449 -0.000030428479 -681.369951696095 -0.000002291646 -681.369962017266 -0.000010321171 -681.369962370010 -0.000000352744 -681.369962249079 0.000000120932 -681.369962503519 -0.000000254441 -681.369962507630 -0.000000004110 -681.369962508250 -0.000000000620 -681.369962508288 -0.000000000038 -681.369962508316 -0.000000000029 -681.369962508 17 6.781543712127e+02 -3.533838562642e+03 1.199275438451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662833. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 4.15D+02 8.17D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.25D+02 1.72D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 9.46D-01 1.03D-01. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 1.06D-03 3.30D-03. 63 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 2.51D-07 6.16D-05. 13 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 2.01D-11 3.50D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 2.23D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.244 -22.796 120.770 8.872 -2.453 112.430 381.199 -61.358 252.853 35.981 -1.070 228.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1349.800S 2017-12-18T10:01:10.000+01:00 -14.08146 -14.02590 -14.01474 -14.01218 -9.99091 -9.98417 -9.97207 -9.96719 -9.95954 -9.95323 -9.93606 -9.92406 -9.92264 -9.92189 -9.92146 -9.92125 -0.97061 -0.90923 -0.85145 -0.82061 -0.79255 -0.72533 -0.71439 -0.69084 -0.65797 -0.62299 -0.59924 -0.56828 -0.56077 -0.53961 -0.50416 -0.49128 -0.47918 -0.45915 -0.44147 -0.42035 -0.41972 -0.41760 -0.40814 -0.38984 -0.38735 -0.37966 -0.37479 -0.35272 -0.33610 -0.32291 -0.31608 -0.30877 -0.27287 -0.25435 -0.24292 -0.23973 -0.23837 -0.23425 -0.20698 -0.09082 -0.05895 -0.05653 -0.05172 -0.02488 0.06889 0.07679 0.07858 0.08105 0.08879 0.09704 0.11235 0.11852 0.12074 0.12925 0.13386 0.13803 0.14119 0.14850 0.16399 0.16760 0.19108 0.19730 0.21064 0.21174 0.22784 0.23346 0.24317 0.24535 0.25589 0.26136 0.26543 0.26791 0.27513 0.28579 0.29287 0.30557 0.31331 0.32141 0.32322 0.33146 0.33572 0.33890 0.34647 0.35780 0.36568 0.37071 0.37462 0.38145 0.39130 0.39761 0.40157 0.40959 0.41752 0.41968 0.43122 0.45211 0.46358 0.47804 0.48743 0.49003 0.50121 0.53296 0.55025 0.55584 0.57238 0.58721 0.59639 0.60561 0.61496 0.62041 0.63337 0.64387 0.65013 0.66457 0.69105 0.69207 0.70106 0.73349 0.77619 0.79786 0.81226 0.82543 0.85326 0.88040 0.89511 0.91238 0.91820 0.93170 0.95624 0.98874 0.99895 1.01448 1.04854 1.07337 1.10866 1.13016 1.16030 1.16231 1.20080 1.21266 1.24193 1.27170 1.31699 1.39602 1.41565 1.44774 1.46701 1.50704 22.28502 22.35481 22.43676 22.48357 22.51143 22.54009 22.55750 22.59685 22.63759 22.66374 22.66931 22.75942 31.45995 31.48535 31.50535 31.54103 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 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.171758 -0.064300 -0.019956 -0.008806 -0.550652 0.133453 0.497097 0.038367 -0.191595 -0.441701 -0.357527 -0.312761 -0.214461 -0.222673 -0.237594 -0.354758 0.269162 0.241831 0.277983 0.233551 0.244668 0.264155 0.231412 0.232253 0.233976 0.250632 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 N N N N C C C C C C C C C C C C -0.171758 -0.064300 -0.019956 -0.008806 -0.039659 0.133453 0.497097 0.038367 0.086388 -0.208150 -0.112859 -0.048605 0.016951 0.009580 -0.003618 -0.104126 0.00000 -1.80886981e+00 8.37044171e-02 -4.97619239e-01 2.08244123e+02 -2.27960581e+01 1.20770385e+02 8.87179821e+00 -2.45301472e+00 1.12430164e+02 -0.0009 -0.0006 -0.0002 4.0365 8.5924 15.9364 23.7097 29.8567 57.3596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6352 29.8356 57.3445 146.0139 171.8273 223.1957 229.3962 292.6609 329.6020 403.7714 410.1895 461.0288 482.6494 538.9852 584.0804 606.2786 618.9641 629.4253 645.3752 702.9910 722.3995 765.1004 774.2355 794.8184 811.0325 851.4021 854.2640 858.7944 904.0351 914.7052 946.5795 967.9734 979.6010 990.8165 1000.7206 1026.6382 1058.5407 1079.2742 1098.5842 1144.1057 1174.5781 1175.7232 1189.3707 1214.6997 1243.1313 1270.6252 1277.1811 1296.8877 1332.2862 1337.4841 1370.3088 1375.3488 1388.4341 1409.7535 1441.8688 1455.1078 1477.9760 1488.6700 1529.7124 1565.7216 1597.4465 1616.2188 3001.1291 3055.4331 3116.8636 3126.1164 3137.7977 3150.2522 3154.6325 3167.0094 3175.1114 3231.7600 5.1680 4.1149 5.8531 5.7940 5.0051 4.0351 4.8143 5.4108 2.5019 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