Gaussian 09 GINC-KIMIK2076 CBGUSER 000095815 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:6,7,13,11,5,14,8,12,10,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.2,13.2/rA:30ON2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s4;s1s5;;s2s9;s9;s3s9;s11;s3s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24081.inp" -scrdir="/scratch/" chk=000095815.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095815 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 2 8 10 12 14 5 6 7 15 8 16 17 18 19 20 21 22 23 24 25 10 11 12 26 13 27 28 14 29 30 1.4008 1.4222 1.293 1.3519 1.3518 1.5373 1.5305 1.5292 1.097 1.5239 1.0976 1.0979 1.0959 1.0946 1.0951 1.0944 1.0955 1.095 1.0951 1.0949 1.472 1.3804 1.3756 1.1058 1.3906 1.0861 1.085 1.3856 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 12 5 5 5 6 6 7 4 4 4 8 8 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 1 5 5 24 10 10 11 2 2 9 9 9 13 3 3 9 11 11 14 3 3 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 10 14 6 7 15 7 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 11 12 12 9 26 26 13 27 27 9 28 28 14 29 29 13 30 30 108.0041 108.5441 116.3705 109.8526 112.3879 107.8351 109.741 108.5792 108.3444 113.745 109.6539 109.6762 109.2189 108.9629 105.2327 109.9891 112.5141 111.1452 106.9977 107.4356 108.5461 112.2882 110.2995 110.7603 107.3893 108.2546 107.6746 108.6991 108.6136 108.2391 110.9513 111.1529 109.1091 120.3279 120.3556 119.3165 122.2378 121.0307 116.7316 119.0333 121.4329 119.5339 123.3322 113.9873 122.6806 117.9011 121.02 121.0789 124.0465 115.1746 120.7789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 2 1 1 14 14 12 12 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 16 16 16 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 9 9 27 27 11 11 29 29 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 2 8 8 8 10 10 12 12 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 5 24 25 9 26 9 28 13 30 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 24 25 1 24 25 1 24 25 2 26 2 26 13 27 13 27 3 28 3 28 14 29 14 29 3 30 3 30 179.9973 179.9917 59.1725 -59.1673 -179.9832 0.018 -0.0052 179.9896 0.0092 -179.994 -58.5129 178.8729 63.7853 63.9745 -58.6396 -173.7273 -176.6782 60.7076 -54.38 -170.1005 70.7221 -51.2484 65.8578 -53.3195 -175.2901 -52.3968 -171.5741 66.4553 -66.8673 173.3969 54.2918 55.6832 -64.0526 176.8423 174.0832 54.3474 -64.7577 -179.1599 -59.7917 61.8107 -56.3069 63.0613 -175.3363 58.1493 177.5175 -60.8801 -179.947 0.0518 0.0768 -179.9244 -179.9724 0.0155 0.0041 179.9919 179.9752 -0.0191 -0.0012 -179.9955 -0.0004 179.9929 -179.9885 0.0049 -0.0065 179.9968 -179.9999 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 6786 NPrTT= 34272 LenC2= 5841 LenP2D= 19211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.46D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00314 0.00357 0.00438 0.01135 0.01245 0.01400 0.01966 0.02115 0.02242 0.02269 0.02285 0.02295 0.02322 0.02386 0.02388 0.03328 0.03399 0.04057 0.04786 0.04857 0.05009 0.05336 0.05447 0.05478 0.05539 0.05553 0.05562 0.08767 0.11168 0.12380 0.13387 0.14793 0.15910 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16017 0.16163 0.16273 0.17280 0.17455 0.21981 0.22010 0.22152 0.22284 0.22637 0.23658 0.24126 0.24752 0.26396 0.29461 0.29613 0.29816 0.30523 0.33247 0.33863 0.33946 0.34023 0.34122 0.34185 0.34242 0.34244 0.34255 0.34303 0.34318 0.34381 0.34904 0.35285 0.35394 0.35523 0.35540 0.40989 0.43856 0.45878 0.46664 0.48445 0.49907 0.52923 0.53885 0.70252 RFO step: Lambda=-6.61999062D-08. 1 2 3 0.00103283 0.00000135 0.00000000 0.00000036 0.00000002 0.00000002 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 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 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 2.74412 2.80871 2.48886 2.57039 2.58910 2.94181 2.92706 2.92678 2.09787 2.89601 2.09304 2.09309 2.08948 2.09036 2.09047 2.09063 2.08949 2.09034 2.08875 2.08810 2.77483 2.68620 2.69890 2.08445 2.66588 2.07240 2.06943 2.67094 2.06819 2.07066 1.89635 1.92113 2.05252 1.96330 1.96357 1.84555 1.93758 1.87353 1.87327 1.99415 1.90599 1.90624 1.89349 1.89279 1.86700 1.93121 1.94690 1.94309 1.87338 1.88293 1.88348 1.94811 1.93104 1.94251 1.87299 1.88325 1.88305 1.84761 1.89306 1.89204 1.96239 1.96156 1.90413 2.08985 2.14397 2.04936 2.11100 2.10901 2.06318 2.08442 2.09462 2.10415 2.15943 2.03421 2.08954 2.07184 2.11287 2.09848 2.14880 2.02134 2.11305 -3.14068 -3.11720 1.05633 -1.00905 -3.13783 0.00196 -0.00013 3.14123 0.00005 -3.14140 -1.08434 3.07500 1.03880 1.11955 -1.00431 -3.04050 -3.12407 1.03526 -1.00094 -3.00297 1.19594 -0.90918 1.06239 -1.02188 -3.12700 -0.97999 -3.06426 1.11381 -1.19691 3.00181 0.90835 1.02076 -1.06371 3.12602 3.06330 0.97883 -1.11462 -3.13080 -1.06672 1.08998 -1.00009 1.06399 -3.06249 1.02187 3.08595 -1.04054 -3.14008 0.00327 0.00255 -3.13729 -3.14072 0.00085 -0.00010 3.14147 3.14074 -0.00061 0.00016 -3.14120 0.00003 3.14154 -3.14154 -0.00003 0.00000 3.14143 -3.14151 -0.00008 -0.00007 -0.00006 -0.00003 0.00008 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00004 -0.00001 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 0.00000 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -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 -0.00009 -0.00010 -0.00001 0.00003 0.00000 -0.00008 0.00001 0.00001 0.00001 0.00004 0.00003 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 0.00003 0.00001 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00006 0.00002 0.00001 0.00006 0.00006 -0.00003 -0.00004 -0.00008 0.00002 -0.00004 0.00006 0.00011 -0.00010 -0.00005 0.00002 0.00004 0.00011 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00048 -0.00019 -0.00018 -0.00018 -0.00048 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00019 -0.00014 -0.00011 -0.00009 -0.00004 -0.00001 0.00022 0.00024 0.00022 0.00040 0.00041 0.00039 0.00026 0.00027 0.00025 0.00019 0.00017 0.00018 0.00004 0.00002 0.00002 0.00015 0.00013 0.00013 0.00024 0.00026 0.00021 0.00014 0.00016 0.00011 0.00021 0.00023 0.00018 0.00022 -0.00020 0.00024 -0.00018 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00008 0.00015 0.00004 0.00013 0.00005 -0.00001 0.00001 -0.00009 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00011 -0.00003 -0.00006 -0.00003 0.00004 -0.00002 -0.00003 -0.00007 -0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00009 0.00014 -0.00001 0.00004 -0.00013 -0.00016 0.00012 0.00010 0.00001 -0.00009 -0.00016 0.00000 0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00004 0.00005 0.00010 0.00008 -0.00011 -0.00004 -0.00007 0.00004 -0.00004 0.00000 -0.00002 0.00015 -0.00013 0.00004 0.00004 -0.00009 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00006 -0.00006 0.00126 0.00082 0.00087 0.00085 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0.00000 0.00001 -0.00004 0.00003 0.00014 0.00012 -0.00012 -0.00004 -0.00010 0.00002 -0.00004 0.00002 -0.00005 0.00018 -0.00013 0.00001 0.00007 -0.00008 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00004 0.00002 0.00003 -0.00006 0.00174 0.00063 0.00069 0.00067 -0.00102 0.00003 0.00003 -0.00006 -0.00002 -0.00003 -0.00047 -0.00047 -0.00051 -0.00039 -0.00038 -0.00042 -0.00041 -0.00041 -0.00045 -0.00015 -0.00015 -0.00017 -0.00026 -0.00027 -0.00028 -0.00016 -0.00017 -0.00018 -0.00075 -0.00074 -0.00073 -0.00064 -0.00063 -0.00062 -0.00075 -0.00075 -0.00074 -0.00059 -0.00048 -0.00073 -0.00054 -0.00042 -0.00068 -0.00060 -0.00048 -0.00074 0.00046 -0.00057 0.00049 -0.00053 0.00009 0.00005 0.00006 0.00002 -0.00009 0.00001 -0.00006 0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00003 0.00005 0.00000 0.00002 2.74398 2.80855 2.48877 2.57058 2.58914 2.94186 2.92711 2.92679 2.09789 2.89597 2.09306 2.09311 2.08950 2.09037 2.09048 2.09065 2.08950 2.09036 2.08879 2.08813 2.77496 2.68619 2.69887 2.08444 2.66594 2.07239 2.06940 2.67094 2.06820 2.07069 1.89642 1.92114 2.05249 1.96335 1.96363 1.84555 1.93758 1.87346 1.87322 1.99417 1.90605 1.90627 1.89344 1.89274 1.86700 1.93124 1.94686 1.94307 1.87338 1.88291 1.88352 1.94807 1.93106 1.94255 1.87300 1.88327 1.88301 1.84764 1.89319 1.89216 1.96227 1.96152 1.90403 2.08987 2.14393 2.04938 2.11094 2.10919 2.06305 2.08443 2.09469 2.10407 2.15941 2.03419 2.08958 2.07184 2.11284 2.09851 2.14882 2.02137 2.11299 -3.13894 -3.11656 1.05702 -1.00838 -3.13885 0.00199 -0.00009 3.14117 0.00003 -3.14143 -1.08481 3.07453 1.03829 1.11916 -1.00469 -3.04093 -3.12449 1.03485 -1.00139 -3.00312 1.19579 -0.90934 1.06213 -1.02214 -3.12728 -0.98015 -3.06443 1.11363 -1.19766 3.00107 0.90762 1.02012 -1.06434 3.12540 3.06254 0.97809 -1.11536 -3.13139 -1.06720 1.08925 -1.00063 1.06357 -3.06317 1.02127 3.08546 -1.04128 -3.13962 0.00270 0.00304 -3.13783 -3.14062 0.00091 -0.00004 3.14149 3.14065 -0.00060 0.00010 -3.14115 -0.00002 3.14152 -3.14155 -0.00001 0.00002 3.14148 -3.14151 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.004827 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253466e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 2 8 10 12 14 5 6 7 15 8 16 17 18 19 20 21 22 23 24 25 10 11 12 26 13 27 28 14 29 30 1.4521 1.4863 1.317 1.3602 1.3701 1.5567 1.5489 1.5488 1.1101 1.5325 1.1076 1.1076 1.1057 1.1062 1.1062 1.1063 1.1057 1.1062 1.1053 1.105 1.4684 1.4215 1.4282 1.103 1.4107 1.0967 1.0951 1.4134 1.0944 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 12 5 5 5 6 6 7 4 4 4 8 8 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 1 5 5 24 10 10 11 2 2 9 9 9 13 3 3 9 11 11 14 3 3 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 10 14 6 7 15 7 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 11 12 12 9 26 26 13 27 27 9 28 28 14 29 29 13 30 30 108.6528 110.0727 117.601 112.4889 112.5045 105.7423 111.0149 107.3456 107.3305 114.2561 109.2054 109.2197 108.489 108.449 106.9715 110.6503 111.5489 111.3309 107.3368 107.8839 107.9153 111.6185 110.6405 111.2977 107.3145 107.9023 107.8909 105.8604 108.4641 108.4059 112.4364 112.3893 109.0987 119.7397 122.8404 117.4198 120.9512 120.8371 118.2116 119.4284 120.0128 120.5587 123.726 116.5519 119.7221 118.7077 121.0585 120.2338 123.117 115.8141 121.0689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 2 1 1 14 14 12 12 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 16 16 16 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 9 9 27 27 11 11 29 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 2 8 8 8 10 10 12 12 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 5 24 25 9 26 9 28 13 30 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 24 25 1 24 25 1 24 25 2 26 2 26 13 27 13 27 3 28 3 28 14 29 14 29 3 30 3 -179.9478 -178.6021 60.5234 -57.8141 -179.7844 0.1124 -0.0072 179.9794 0.0026 -179.9887 -62.1279 176.1844 59.5188 64.1453 -57.5424 -174.208 -178.9962 59.316 -57.3496 -172.0576 68.5225 -52.0919 60.8707 -58.5492 -179.1636 -56.1491 -175.5691 63.8165 -68.5781 171.9909 52.0447 58.485 -60.946 179.1078 175.5141 56.0831 -63.8631 -179.3816 -61.1185 62.4513 -57.3008 60.9624 -175.4678 58.5487 176.8119 -59.6183 -179.9133 0.1873 0.1459 -179.7535 -179.9499 0.0489 -0.0059 179.9928 179.951 -0.0352 0.0089 -179.9773 0.0019 179.997 -179.9969 -0.0017 -0.0001 179.9908 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:6,7,13,11,5,14,8,12,10,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.2,13.2/rA:30ON2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s4;s1s5;;s2s9;s9;s3s9;s11;s3s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.400791 0.000000 5.589930 4.210162 0.000000 3.786810 4.846541 8.866037 0.000000 2.394726 3.632835 7.808980 1.537274 0.000000 4.304620 5.129376 8.872045 1.530497 2.510709 0.000000 4.382727 5.234216 8.998171 1.529218 2.548031 2.502399 0.000000 1.422239 2.283973 6.355601 2.563607 1.523896 3.008790 3.112127 0.000000 3.604179 2.422632 2.400752 7.261859 5.981058 7.499697 7.600987 4.703424 0.000000 2.187719 1.292995 3.735184 5.937326 4.582320 6.293622 6.382940 3.423181 1.471992 0.000000 4.649988 3.659832 2.795300 8.412043 7.041581 8.716708 8.805691 5.888960 1.380394 2.474729 0.000000 4.239200 2.858400 1.351933 7.557403 6.465150 7.623862 7.746019 5.026848 1.375555 2.470920 2.378462 0.000000 5.930090 4.809680 2.417611 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3.835840 6.226885 5.117882 7.353092 7.386329 3.878456 2.534000 3.098989 4.461195 3.178037 4.104172 2.369392 3.923431 3.050397 0.000000 2.113575 2.596877 6.367206 2.905199 2.204439 2.861743 3.604615 1.104977 4.913670 3.819600 6.207325 5.079744 7.327945 7.352392 3.875621 3.098098 2.523871 3.915924 2.367543 3.005122 3.245781 4.503202 4.155713 1.800543 0.000000 2.417067 2.107296 4.671134 6.209141 4.698587 6.817457 6.814820 3.885329 2.214541 1.103044 2.707690 3.515524 4.113547 4.879069 6.799387 4.625291 4.636683 7.911073 6.616606 6.700607 6.615543 7.908770 6.694860 4.303443 4.299169 0.000000 4.805788 4.030686 3.937667 8.640000 7.148537 9.163709 9.169293 6.214252 2.186952 2.717971 1.096666 3.438253 2.183109 3.431856 9.258359 7.058385 7.063136 10.262826 8.850928 9.013005 8.858504 10.268059 9.021607 6.496445 6.485661 2.460406 0.000000 4.060962 2.630955 2.093089 7.070468 6.075220 7.163948 7.231468 4.574344 2.188564 2.781838 3.433800 1.095093 3.867410 3.314406 8.058619 6.429145 6.400390 8.128876 6.399436 7.324209 6.478013 8.190764 7.436185 4.429492 4.384003 3.871727 4.355047 0.000000 6.946477 5.845453 3.426610 10.761930 9.352697 11.141582 11.167507 8.211750 3.447081 4.682452 2.186557 3.866315 1.094440 2.180209 11.493749 9.347705 9.340142 12.224066 10.654948 11.031573 10.684240 12.248646 11.075341 8.343551 8.321549 4.824212 2.532937 4.960787 0.000000 7.495829 6.121089 2.094108 11.033462 9.827121 11.203799 11.258772 8.447236 3.883160 5.351376 3.433876 3.307818 2.190176 1.095747 11.930942 9.996066 9.973191 12.215757 10.501028 11.216118 10.562384 12.268156 11.309122 8.391247 8.355357 5.963741 4.355675 4.180685 2.529976 0.000000 2.3506214 0.1884204 0.1818200 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= 165 165 165 165 165 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 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= 34272 LenC2= 5792 LenP2D= 18952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.356143209756 -612.423879898232 -0.067736688476 -612.556812319458 -0.132932421226 -612.254328852739 0.302483466719 -612.563531247455 -0.309202394716 -612.600273382337 -0.036742134882 -612.600731560102 -0.000458177765 -612.600799376380 -0.000067816278 -612.600817821633 -0.000018445254 -612.600988046741 -0.000170225108 -612.600987340642 0.000000706098 -612.600988309257 -0.000000968615 -612.600988292680 0.000000016577 -612.600988323395 -0.000000030715 -612.600988325085 -0.000000001691 -612.600988325151 -0.000000000066 -612.600988325155 -0.000000000004 -612.600988325 17 6.105500139479e+02 -3.055659915323e+03 1.017850844889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.44962399e-01 -1.06551428e+00 -1.24492558e-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 8 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 0.006004089 -0.028638187 0.000223510 -0.007983334 0.016567919 0.000152648 0.000423758 0.010777751 0.000078125 -0.009245664 0.006433818 -0.002820265 -0.002141052 -0.008026125 0.002144187 0.009383483 0.001039906 -0.004912723 0.004516817 -0.002304442 0.004221151 0.025350706 0.012922973 0.000083699 0.045376381 -0.017417938 -0.000356330 -0.030479105 -0.017493152 0.000001070 -0.014049514 -0.023646662 -0.000133973 -0.006810055 0.040925339 0.000352882 -0.007441067 -0.013150271 -0.000074211 -0.017094384 0.015744242 0.000213294 0.004688441 -0.005299151 -0.000617727 -0.001129208 -0.003068817 0.006981840 -0.000155690 -0.002399038 -0.006823780 0.005990453 0.003864209 -0.001543515 -0.004948837 0.004010902 0.001039321 -0.001859611 -0.002612592 -0.006704341 -0.004979434 0.004651232 0.000285933 0.005868756 0.003523594 0.000802471 -0.000712571 -0.003246196 0.006975134 0.000573838 0.006108416 0.004986907 0.000968670 0.005940905 -0.004532324 0.001738258 0.001673062 0.000013811 0.003219294 -0.006583925 -0.000058413 0.008618708 0.000125558 -0.000036295 -0.006026581 -0.003140034 0.000004159 -0.007665546 0.002716705 0.000053754 0.045376381 0.010625509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.614698314385 -612.614720544904 -0.000022230519 -612.614720421071 0.000000123833 -612.614720704632 -0.000000283560 -612.614720754666 -0.000000050034 -612.614720756635 -0.000000001970 -612.614720757030 -0.000000000395 -612.614720757095 -0.000000000065 -612.614720757090 0.000000000005 -612.614720757 9 6.095598557514e+02 -3.022314763647e+03 1.001864417646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805565 -14.054302 -14.003298 -9.944576 -9.942879 -9.940813 -9.939283 -9.937336 -9.932056 -9.924090 -9.909209 -9.896742 -9.884324 -9.884268 -0.984686 -0.868552 -0.810731 -0.743725 -0.731751 -0.701372 -0.654400 -0.615428 -0.598786 -0.578374 -0.563405 -0.525017 -0.494799 -0.472964 -0.469114 -0.428164 -0.428037 -0.423332 -0.407290 -0.394625 -0.380780 -0.376254 -0.364846 -0.363628 -0.355594 -0.341320 -0.333658 -0.329209 -0.327682 -0.309484 -0.287801 -0.285871 -0.277909 -0.269707 -0.253957 -0.235910 -0.203612 -0.202659 -0.091145 -0.064749 -0.010922 0.022429 0.065309 0.087026 0.090599 0.099782 0.104320 0.106512 0.117305 0.127413 0.130749 0.136710 0.141529 0.146715 0.148137 0.157340 0.173026 0.175897 0.185964 0.187163 0.192847 0.196008 0.205704 0.210044 0.215585 0.225410 0.230831 0.246141 0.252018 0.274029 0.275033 0.280208 0.285417 0.291625 0.298438 0.312780 0.317257 0.322165 0.324457 0.332414 0.347216 0.349423 0.351783 0.360641 0.374936 0.386673 0.393420 0.398806 0.404826 0.405555 0.422222 0.434450 0.436958 0.444063 0.445274 0.470679 0.482290 0.488669 0.493382 0.495299 0.525507 0.584468 0.596349 0.607032 0.616461 0.638302 0.639579 0.652121 0.679078 0.692680 0.739746 0.797078 0.829611 0.851149 0.879703 0.888310 0.919877 0.924332 0.933031 0.946785 0.957387 0.985331 1.000402 1.030646 1.041035 1.052370 1.056410 1.089539 1.104574 1.112614 1.128475 1.137730 1.168610 1.188479 1.201581 1.209958 1.268844 1.273245 1.314880 1.334743 1.345455 1.449718 1.472650 1.750400 22.295587 22.472426 22.481386 22.556573 22.563732 22.603871 22.625126 22.635212 22.645382 22.662278 22.714064 31.466611 31.519202 41.507384 29.117191 22.047275 22.046589 15.952896 15.958449 15.955992 15.954562 15.954721 15.955117 15.955279 15.960603 15.957297 15.957138 15.957442 2.451858 1.825447 2.060088 1.647428 1.482787 1.695836 1.612362 1.339828 1.666201 1.513872 1.544162 1.599689 1.322498 1.395620 1.295479 1.484895 1.093590 1.476205 1.134811 1.250529 1.114457 1.148431 1.052653 1.346809 1.636908 1.172594 1.500935 1.157263 1.443332 1.137592 1.306887 1.266435 1.257068 1.406077 1.307125 2.074917 1.938511 1.888199 1.708717 1.579950 1.692790 2.759051 1.665197 1.787052 1.095962 1.169719 1.017758 1.238873 1.296508 1.117321 1.314877 1.133275 1.287585 1.143185 1.165152 1.423719 1.030376 1.608126 1.175710 1.483311 1.145280 1.413309 1.311063 1.343322 0.973460 1.207820 1.429566 1.366895 1.517241 1.084025 1.188886 1.357401 1.300965 1.144361 1.358971 1.787408 1.407804 1.329726 1.826701 2.059605 1.766009 1.872718 1.718098 1.251639 1.342697 2.091977 2.192188 2.433695 1.944165 1.450288 2.196720 2.250987 2.287770 1.483996 2.645233 2.188087 1.906805 3.006301 1.976130 1.479965 2.131744 2.292364 2.640240 1.913374 3.304414 2.165054 2.045264 1.957417 2.137517 2.251508 2.013138 2.710709 2.770601 2.978358 2.744872 2.874111 2.709802 3.018072 2.702627 3.174948 2.739398 2.899407 2.978123 3.049812 2.623604 2.509006 2.773172 2.712939 2.631732 2.610219 2.566160 2.989194 2.744577 2.584982 2.705294 2.675027 2.775160 2.665966 2.954561 3.020347 2.776233 3.765714 3.665023 5.083660 57.411375 57.410668 57.415517 57.400146 57.401685 57.402761 57.397433 57.391033 57.391580 57.371281 57.384188 80.066786 80.069013 105.844435 6.095598557514D+02 PT996.700S 2017-06-20T15:11:06.000+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 O 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 -0.233944 0.047077 0.011019 -0.042629 -0.433273 -0.723444 -0.714577 -0.312319 0.430272 -0.377074 -0.308920 -0.457225 -0.187660 -0.351714 0.216593 0.217279 0.217983 0.216526 0.215709 0.219297 0.211871 0.216942 0.218137 0.220893 0.228709 0.235137 0.246461 0.284362 0.240240 0.248274 0.00000 -9.94081 -9.93928 -9.93734 -9.93206 -9.92409 -9.90921 -9.89674 -9.88432 -9.88427 -0.98469 -0.86855 -0.81073 -0.74372 -0.73175 -0.70137 -0.65440 -0.61543 -0.59879 -0.57837 -0.56341 -0.52502 -0.49480 -0.47296 -0.46911 -0.42816 -0.42804 -0.42333 -0.40729 -0.39463 -0.38078 -0.37625 -0.36485 -0.36363 -0.35559 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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0.25924 0.50829 0.25314 0.51420 0.24830 0.51354 0.21141 0.51347 0.25373 0.51585 0.24096 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 O 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 -0.259795 0.014772 -0.004648 -0.036217 -0.415692 -0.707610 -0.706455 -0.292829 0.399460 -0.346811 -0.294029 -0.430302 -0.180049 -0.328453 0.206187 0.214488 0.214868 0.214442 0.209317 0.215892 0.208495 0.214663 0.215715 0.222949 0.224526 0.238574 0.237498 0.275055 0.232800 0.243188 0.00000 5.00033720e-01 -1.02937347e+00 -1.26548348e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2710 -2.6164 -0.0322 2.9089 -69.1580 -86.1608 -87.1246 12.2360 -0.0025 -0.0127 11.6565 -5.3463 -6.3102 12.2360 -0.0025 -0.0127 -72.0584 -26.2718 -0.8576 -8.8256 -44.7767 -0.7293 -6.1713 -2.1478 -0.1264 0.1003 -6568.8477 -537.3252 -278.6588 90.0720 1.6240 22.0804 1.8318 2.5650 1.8794 -1344.2365 -1319.1854 -139.0041 0.4054 2.6383 -33.2893 0 -612.6147208 7.533E-9 2.336E-5 8.6663217,-3.9748498,-4.6914719,9.0971835,-0.0018343,-0.0094482 C01[X(C11H16N2O1)] 0.5000337 -1.0293735 -0.0126548 @ -0.000008187 0.000079174 0.000015879 0.000025125 -0.000037047 -0.000030477 -0.000056714 0.000040941 0.000000564 -0.000035714 0.000012230 0.000002480 0.000013029 -0.000016014 0.000000406 0.000019439 0.000014378 -0.000018817 0.000015351 -0.000006967 -0.000000974 -0.000074191 -0.000090016 0.000004179 0.000019924 0.000020243 0.000032416 0.000074799 -0.000029507 -0.000046221 -0.000012179 -0.000006936 0.000004312 0.000055578 -0.000017919 0.000011700 -0.000012948 0.000005508 -0.000004568 0.000000649 -0.000014833 0.000003524 0.000017149 -0.000008853 -0.000004672 -0.000004996 0.000009630 0.000001247 -0.000010102 0.000009361 -0.000007203 -0.000000918 0.000002099 0.000001626 -0.000008583 0.000004341 0.000006060 -0.000001887 0.000000561 -0.000002714 -0.000008223 0.000007225 -0.000002449 0.000001739 -0.000003453 0.000001257 -0.000001117 -0.000004206 0.000004673 0.000015593 0.000014643 0.000009231 0.000010997 0.000025069 0.000001862 -0.000020646 0.000010214 0.000008315 -0.000002311 -0.000001644 -0.000000324 0.000002839 -0.000009297 0.000001939 -0.000001857 -0.000002405 0.000000378 -0.000011638 -0.000006521 0.000006371 176.13049999999993 AuxInfo=1/0/N:6,7,13,11,5,14,8,12,10,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.2,13.2/rA:30ON2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s4;s1s5;;s2s9;s9;s3s9;s11;s3s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000095815 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:6,7,13,11,5,14,8,12,10,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.2,13.2/rA:30ON2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s4;s1s5;;s2s9;s9;s3s9;s11;s3s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32234.inp" -scrdir="/scratch/" chk=000095815-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 000095815 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000084 0.000026 0.094148 0.031342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.544483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.2757477118 172 400 172 52 52 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 0 176.13049999999993 AuxInfo=1/0/N:6,7,13,11,5,14,8,12,10,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.2,13.2/rA:30ON2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s4;s1s5;;s2s9;s9;s3s9;s11;s3s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452123 0.000000 5.718003 4.281268 0.000000 3.842401 4.975377 9.063912 0.000000 2.408873 3.706238 7.947772 1.556741 0.000000 4.467200 5.377377 9.192795 1.548932 2.582108 0.000000 4.470516 5.406501 9.254187 1.548786 2.582223 2.553140 0.000000 1.486305 2.387122 6.505400 2.594646 1.532504 3.138855 3.159019 0.000000 3.672787 2.424877 2.459071 7.392709 6.062427 7.749333 7.781360 4.810863 0.000000 2.270700 1.317050 3.804182 6.081518 4.679385 6.553230 6.570721 3.558039 1.468379 0.000000 4.760131 3.703365 2.841002 8.581002 7.166180 9.000917 9.022507 6.044778 1.421476 2.499510 0.000000 4.359910 2.921111 1.360193 7.740370 6.593771 7.926269 7.981295 5.166733 1.428194 2.543703 2.435184 0.000000 6.056719 4.869531 2.447626 9.828164 8.463548 10.169618 10.201693 7.253378 2.445669 3.788291 1.410724 2.772584 0.000000 6.414845 5.057690 1.370095 9.998151 8.761731 10.210972 10.260809 7.405874 2.788062 4.256424 2.429686 2.335408 1.413402 0.000000 4.552092 5.819860 10.006938 1.110148 2.143276 2.157991 2.157665 3.502433 8.199447 6.822577 9.307432 8.665254 10.606197 10.875764 0.000000 2.601670 3.962289 8.198287 2.187369 1.107590 3.528076 2.802611 2.156822 6.183403 4.765201 7.180276 6.846328 8.514122 8.919013 2.456343 0.000000 2.611698 3.953876 8.172235 2.187575 1.107615 2.818306 3.527027 2.156320 6.172621 4.763356 7.175383 6.823370 8.503197 8.898690 2.443249 1.780380 0.000000 5.544004 6.442577 10.181823 2.197671 3.536965 1.105705 2.815298 4.179688 8.818582 7.639158 10.087606 8.937966 11.241230 11.239495 2.474704 4.359215 3.789563 0.000000 4.296347 4.934318 8.454431 2.209397 2.923992 1.106170 2.810667 2.906646 7.242800 6.182325 8.562800 7.244025 9.641613 9.550017 3.095492 3.925170 3.295376 1.781891 0.000000 4.507918 5.455978 9.269880 2.206694 2.792052 1.106230 3.523505 3.412364 7.734764 6.523572 8.912704 8.004757 10.099686 10.215762 2.535740 3.798658 2.576768 1.788174 1.788907 0.000000 4.301631 4.968437 8.524030 2.210255 2.925682 2.811251 1.106316 2.930671 7.279432 6.202964 8.587625 7.307010 9.677761 9.605939 3.095933 3.273073 3.934123 3.168682 2.615492 3.829936 0.000000 5.546848 6.467916 10.239442 2.197421 3.536885 2.815724 1.105710 4.195537 8.847871 7.654806 10.107664 8.988711 11.271409 11.286559 2.473760 3.778409 4.357000 2.625989 3.169502 3.835122 1.781757 0.000000 4.512422 5.504026 9.373073 2.206093 2.791327 3.523203 1.106159 3.443086 7.788623 6.552552 8.948952 8.096971 10.153926 10.300014 2.535171 2.557364 3.788729 3.834889 3.828700 4.382979 1.788821 1.788202 0.000000 2.114581 2.620358 6.407204 2.895817 2.205288 3.557501 2.875468 1.105322 4.939142 3.835839 6.226884 5.117882 7.353092 7.386329 3.878457 2.534000 3.098989 4.461195 3.178037 4.104172 2.369392 3.923431 3.050398 0.000000 2.113575 2.596876 6.367206 2.905200 2.204440 2.861743 3.604615 1.104977 4.913670 3.819600 6.207324 5.079744 7.327945 7.352392 3.875621 3.098097 2.523871 3.915924 2.367544 3.005123 3.245782 4.503202 4.155714 1.800543 0.000000 2.417066 2.107296 4.671133 6.209142 4.698588 6.817457 6.814821 3.885329 2.214540 1.103044 2.707689 3.515523 4.113547 4.879069 6.799387 4.625292 4.636683 7.911073 6.616606 6.700607 6.615543 7.908770 6.694860 4.303443 4.299169 0.000000 4.805788 4.030687 3.937668 8.640001 7.148537 9.163709 9.169293 6.214253 2.186952 2.717971 1.096666 3.438253 2.183109 3.431856 9.258359 7.058385 7.063137 10.262827 8.850928 9.013006 8.858505 10.268059 9.021607 6.496445 6.485661 2.460406 0.000000 4.060962 2.630955 2.093089 7.070468 6.075220 7.163947 7.231468 4.574344 2.188565 2.781838 3.433800 1.095094 3.867410 3.314406 8.058618 6.429145 6.400390 8.128876 6.399436 7.324209 6.478013 8.190764 7.436184 4.429491 4.384003 3.871727 4.355048 0.000000 6.946476 5.845453 3.426610 10.761930 9.352697 11.141582 11.167506 8.211750 3.447081 4.682452 2.186557 3.866314 1.094440 2.180209 11.493749 9.347704 9.340142 12.224066 10.654948 11.031572 10.684240 12.248645 11.075341 8.343550 8.321548 4.824211 2.532936 4.960787 0.000000 7.495828 6.121089 2.094108 11.033461 9.827121 11.203799 11.258772 8.447236 3.883160 5.351376 3.433876 3.307818 2.190176 1.095747 11.930941 9.996066 9.973191 12.215757 10.501027 11.216118 10.562384 12.268155 11.309122 8.391246 8.355356 5.963741 4.355675 4.180685 2.529977 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:6,7,13,11,5,14,8,12,10,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.2,13.2/rA:30ON2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s4;s1s5;;s2s9;s9;s3s9;s11;s3s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3506211 0.1884204 0.1818200 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= 34272 LenC2= 5792 LenP2D= 18952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.389812783501 -612.445177640041 -0.055364856540 -612.560147232179 -0.114969592139 -612.166908046279 0.393239185900 -612.564836927649 -0.397928881369 -612.613738712754 -0.048901785105 -612.614444168357 -0.000705455603 -612.614592360091 -0.000148191734 -612.614618710181 -0.000026350090 -612.614621740876 -0.000003030695 -612.614720176291 -0.000098435415 -612.614720143350 0.000000032941 -612.614720272207 -0.000000128857 -612.614720352873 -0.000000080666 -612.614720368289 -0.000000015416 -612.614720369025 -0.000000000736 -612.614720369058 -0.000000000033 -612.614720369059 -0.000000000001 -612.614720369 18 6.095598635431e+02 -3.022314729606e+03 1.001864397982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282533. 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= 14878 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= 6.71D-15 1.08D-09 XBig12= 5.83D+02 1.99D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 2.60D+02 3.46D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 9.22D-01 1.14D-01. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 4.11D-04 2.47D-03. 51 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 8.62D-08 4.95D-05. 8 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 5.59D-12 4.49D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 6.96D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.389 -1.829 124.444 0.108 0.624 82.805 420.030 -5.495 247.186 0.090 2.344 124.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1136.700S 2017-06-20T15:15:58.000+02:00 -18.80557 -14.05430 -14.00330 -9.94458 -9.94288 -9.94081 -9.93928 -9.93733 -9.93206 -9.92409 -9.90921 -9.89674 -9.88432 -9.88427 -0.98469 -0.86855 -0.81073 -0.74372 -0.73175 -0.70137 -0.65440 -0.61543 -0.59879 -0.57837 -0.56341 -0.52502 -0.49480 -0.47296 -0.46911 -0.42816 -0.42804 -0.42333 -0.40729 -0.39463 -0.38078 -0.37625 -0.36485 -0.36363 -0.35559 -0.34132 -0.33366 -0.32921 -0.32768 -0.30948 -0.28780 -0.28587 -0.27791 -0.26971 -0.25396 -0.23591 -0.20361 -0.20266 -0.09114 -0.06475 -0.01092 0.02243 0.06531 0.08703 0.09060 0.09978 0.10432 0.10651 0.11731 0.12741 0.13075 0.13671 0.14153 0.14671 0.14814 0.15734 0.17303 0.17590 0.18597 0.18716 0.19285 0.19601 0.20570 0.21004 0.21558 0.22541 0.23083 0.24614 0.25202 0.27403 0.27504 0.28021 0.28542 0.29162 0.29844 0.31278 0.31726 0.32217 0.32446 0.33241 0.34721 0.34943 0.35178 0.36064 0.37493 0.38667 0.39342 0.39881 0.40483 0.40556 0.42223 0.43445 0.43696 0.44406 0.44527 0.47068 0.48229 0.48867 0.49338 0.49530 0.52551 0.58447 0.59635 0.60703 0.61646 0.63830 0.63958 0.65212 0.67908 0.69268 0.73975 0.79708 0.82961 0.85115 0.87970 0.88831 0.91988 0.92433 0.93303 0.94679 0.95739 0.98533 1.00040 1.03065 1.04104 1.05237 1.05641 1.08954 1.10458 1.11262 1.12847 1.13773 1.16861 1.18848 1.20158 1.20996 1.26884 1.27324 1.31488 1.33475 1.34545 1.44972 1.47266 1.75040 22.29559 22.47243 22.48139 22.55657 22.56373 22.60387 22.62512 22.63521 22.64538 22.66228 22.71406 31.46661 31.51920 41.50738 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 O 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 -0.259797 0.014766 -0.004662 -0.036184 -0.415754 -0.707583 -0.706470 -0.292797 0.399470 -0.346810 -0.294037 -0.430283 -0.180058 -0.328447 0.206183 0.214498 0.214879 0.214438 0.209306 0.215883 0.208495 0.214665 0.215718 0.222947 0.224520 0.238575 0.237497 0.275053 0.232800 0.243190 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 O N N C C C C C C C C C C C -0.259797 0.014766 -0.004662 0.169999 0.013623 -0.067957 -0.067592 0.154670 0.399470 -0.108234 -0.056540 -0.155230 0.052742 -0.085257 0.00000 4.83116908e-01 -1.03717992e+00 -2.58326424e-02 2.44389122e+02 -1.82869227e+00 1.24444124e+02 1.07976542e-01 6.24198623e-01 8.28053883e+01 -14.6243 -0.0010 -0.0008 -0.0008 1.4335 5.0669 15.7840 29.4520 47.4064 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 12.6741 28.8065 47.2560 70.9107 94.9545 140.5337 143.5563 174.2896 186.9571 217.5456 240.2318 281.0522 308.0491 347.6716 355.3701 397.8907 402.2039 505.2568 507.2373 543.2175 609.3684 652.6895 716.5151 784.5731 788.7753 811.3149 837.5146 904.7212 913.1326 921.6150 936.6810 952.4826 955.1178 960.1023 978.9516 985.6884 990.1475 1001.9414 1019.6631 1028.7983 1117.0737 1138.6539 1150.2251 1193.5484 1198.5959 1203.5564 1225.0763 1278.1594 1284.6659 1307.1899 1330.6388 1332.6234 1332.7706 1344.0427 1377.4557 1380.5914 1397.9355 1411.8324 1453.6081 1465.2966 1466.6095 1476.5116 1484.6406 1487.8221 1491.6798 1534.5739 1573.2807 1584.3230 2966.8987 2970.3367 2973.5909 2989.0962 3000.6246 3036.7075 3051.4280 3062.4643 3066.9098 3070.7791 3072.2915 3074.8299 3127.3811 3136.8679 3148.7556 3167.6465 3.0988 4.1534 4.7132 2.8349 2.0564 4.1423 4.2956 3.8332 4.5018 1.1364 1.0480 3.6979 4.1886 2.6806 2.0837 3.2484 3.6437 4.8466 4.0419 2.9744 7.4923 5.8125 1.8566 1.1780 2.9453 1.6408 5.5179 6.6256 1.1957 1.3609 1.3706 1.2994 1.6012 2.8605 2.9638 1.3989 1.7089 3.6139 2.1145 2.9490 1.5873 2.0255 1.6962 1.9108 1.3175 1.2355 1.7413 1.1231 1.5804 6.0026 1.6497 1.2749 1.4650 1.5112 1.2130 1.4465 1.2223 2.2063 2.3393 1.0687 1.0605 1.0546 1.0642 1.0529 1.0712 5.4050 6.3323 5.7192 1.0790 1.0354 1.0364 1.0642 1.0556 1.1023 1.0891 1.1005 1.1013 1.0988 1.0988 1.1067 1.0885 1.0908 1.0924 1.0999 0.0003 0.0020 0.0062 0.0084 0.0109 0.0482 0.0522 0.0686 0.0927 0.0317 0.0356 0.1721 0.2342 0.1909 0.1550 0.3030 0.3473 0.7290 0.6127 0.5171 1.6392 1.4589 0.5616 0.4272 1.0797 0.6363 2.2804 3.1952 0.5874 0.6810 0.7085 0.6945 0.8606 1.5536 1.6735 0.8008 0.9871 2.1375 1.2953 1.8390 1.1670 1.5473 1.3222 1.6038 1.1152 1.0545 1.5397 1.0810 1.5368 6.0432 1.7210 1.3340 1.5332 1.6085 1.3561 1.6245 1.4073 2.5910 2.9123 1.3520 1.3439 1.3546 1.3820 1.3732 1.4043 7.4993 9.2347 8.4581 5.5959 5.3822 5.3991 5.6023 5.5998 5.9889 5.9748 6.0810 6.1034 6.1045 6.1109 6.1651 6.2723 6.3241 6.3815 6.5026 0.8677 1.2810 0.4017 0.3922 0.1010 0.8165 3.1441 7.6733 0.4749 0.1607 0.1337 0.9753 1.0499 0.0694 0.1087 4.4578 0.4132 19.1139 3.5241 39.9600 2.0339 9.4906 39.5481 2.2129 0.7890 28.9011 8.5023 179.6554 3.8918 5.3570 7.1386 0.8191 21.6768 167.3885 56.9214 2.6838 0.0735 9.4843 29.5753 4.8001 7.6233 1.0525 5.3484 8.9782 1.2664 0.5011 11.1003 0.1241 12.3122 2.3119 18.1877 4.7339 1.6050 0.4952 21.5693 17.0601 14.9097 18.6112 17.1716 7.7623 3.4392 3.6538 33.3127 10.6233 10.2237 6.1779 19.9949 1.9602 16.0453 38.9277 18.4186 28.3999 68.4712 3.6104 17.0302 26.6535 4.2526 73.2592 109.2559 61.0848 4.5589 17.5796 6.9066 29.3688 8 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 0.00 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