Gaussian 09 GINC-KIMIK2075 CBGUSER 000029404 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 1 1 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.4,10.1/rA:29OO1N4CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s1;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25936.inp" -scrdir="/scratch/" chk=000029404.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 000029404 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 10 9 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 9 23 24 11 25 26 27 28 29 1.3664 1.4312 1.2234 1.5219 1.5221 1.5218 1.5219 1.5211 1.0967 1.0969 1.094 1.0941 1.094 1.0928 1.095 1.0939 1.0923 1.0939 1.095 1.5135 1.0935 1.0942 1.5139 1.0956 1.0957 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 4 4 4 5 5 6 3 3 3 8 8 12 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 9 9 23 1 1 2 1 1 1 11 11 25 10 10 10 27 27 28 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 5 6 7 6 7 7 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 24 23 24 24 2 8 8 11 25 26 25 26 26 27 28 29 28 29 29 115.4915 109.4698 109.4639 109.4734 109.4745 109.4649 109.4807 109.8957 107.9354 107.8595 111.6016 111.1193 108.2976 108.4041 108.6887 108.3728 110.3644 110.5582 110.385 110.2363 107.9081 108.8108 108.4226 111.5671 109.8256 110.2733 108.7732 107.9287 111.3457 108.576 109.8819 113.3003 111.7321 111.2227 105.4747 105.2604 109.4894 125.8586 108.8668 125.272 109.006 109.4636 109.4691 109.7441 109.7447 109.399 110.9591 110.5986 110.6053 108.8475 108.8451 106.8712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 13 13 13 4 4 23 23 24 24 1 1 1 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 8 11 25 26 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 23 24 9 23 24 9 23 24 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 -0.001 179.431 -179.9987 -59.9536 59.9521 -177.3934 60.6918 -56.1152 -57.3947 -179.3095 63.8835 62.6138 -59.301 -176.108 60.3529 -179.6662 -59.6787 -59.6393 60.3417 -179.6708 -179.6491 -59.6682 60.3193 72.9967 -168.7683 -49.6499 -167.0075 -48.7724 70.3459 -47.0073 71.2277 -169.6539 -71.6344 50.736 169.9122 168.3698 -69.2598 49.9164 48.3638 170.7342 -70.0896 -179.1106 -60.1376 62.5513 -59.4058 59.5672 -177.7438 61.5866 -179.4404 -56.7515 -176.6597 2.7764 60.8238 -119.7401 -54.9212 124.5149 179.9961 -59.1044 59.0952 60.1243 -178.9762 -60.7766 -60.125 60.7745 178.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4870 LenP2D= 16406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.75D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00080 0.00135 0.00193 0.00262 0.00332 0.00478 0.00584 0.02226 0.03760 0.04021 0.04445 0.04671 0.04793 0.04916 0.05157 0.05427 0.05528 0.05546 0.05638 0.05666 0.05776 0.05783 0.05823 0.05867 0.05889 0.05947 0.08643 0.09170 0.10973 0.12317 0.12408 0.13445 0.14484 0.14623 0.15588 0.15874 0.15915 0.15994 0.16005 0.16013 0.16074 0.16143 0.16224 0.16287 0.16399 0.17563 0.21046 0.21686 0.22601 0.23262 0.24672 0.25538 0.28702 0.29820 0.30296 0.30912 0.31915 0.32681 0.33378 0.34007 0.34109 0.34165 0.34197 0.34229 0.34250 0.34275 0.34324 0.34348 0.34360 0.34371 0.34376 0.34432 0.34496 0.34687 0.34929 0.35084 0.36336 0.42084 0.49075 0.93484 RFO step: Lambda=-8.82036235D-09. 1 2 0.00035229 0.00000009 0.00000006 0.00000000 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 A46 A47 A48 A49 A50 A51 A52 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 2.59008 2.86547 2.36986 2.92561 2.89364 2.88832 2.88587 2.90367 2.08577 2.08611 2.07975 2.07987 2.07959 2.07683 2.08019 2.07956 2.07705 2.08002 2.08041 2.90952 2.08208 2.09116 2.87498 2.08629 2.08611 2.08766 2.08396 2.08393 2.03960 1.87750 1.93593 1.93458 1.89529 1.90436 1.91516 2.01675 1.85185 1.87038 1.92814 1.90899 1.88236 1.90314 1.90551 1.90419 1.91853 1.91500 1.91730 1.91751 1.89882 1.90224 1.90789 1.91837 1.91890 1.90946 1.90322 1.90138 1.91808 1.91418 1.91736 1.88690 1.97983 1.96277 1.89821 1.85531 1.87602 2.19411 1.92571 2.16315 1.86407 1.87384 1.87278 1.97464 1.97429 1.89856 1.90566 1.94293 1.94330 1.88626 1.88621 1.89777 -0.02330 3.09669 -3.12876 -1.00583 1.03249 3.07175 0.92866 -1.07902 -1.14101 2.99909 0.99141 0.99108 -1.15201 3.12349 1.02741 3.12379 -1.06388 -1.06896 1.02742 3.12293 3.12729 -1.05952 1.03600 1.14810 -3.04710 -0.95480 -3.07543 -0.98745 1.10485 -0.99526 1.09272 -3.09816 -1.11518 0.98308 3.07562 3.10357 -1.08136 1.01118 1.02898 3.12723 -1.06341 2.82691 -1.34964 0.78401 -1.35416 0.75248 2.88613 0.71523 2.82187 -1.32767 2.78009 -0.38265 0.62330 -2.53943 -1.39197 1.72848 -3.13765 -1.05653 1.06425 1.08766 -3.11441 -0.99363 -1.08126 0.99985 3.12064 0.00004 0.00003 -0.00003 0.00000 0.00002 -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 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00045 -0.00049 -0.00045 -0.00046 -0.00049 0.00008 0.00009 0.00009 0.00009 0.00014 0.00014 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00003 0.00002 0.00006 -0.00002 -0.00006 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00008 -0.00008 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00005 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00006 -0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00006 0.00013 -0.00014 -0.00021 -0.00019 0.00036 0.00032 0.00043 0.00036 0.00032 0.00043 0.00036 0.00032 0.00043 0.00011 0.00010 0.00010 0.00009 0.00008 0.00009 0.00013 0.00013 0.00013 0.00017 0.00016 0.00016 0.00018 0.00017 0.00017 0.00014 0.00014 0.00014 -0.00027 -0.00028 -0.00027 -0.00028 -0.00029 -0.00028 -0.00025 -0.00026 -0.00025 0.00066 0.00060 0.00059 0.00068 0.00062 0.00061 0.00065 0.00059 0.00058 0.00034 0.00041 0.00035 0.00042 0.00038 0.00045 -0.00031 -0.00030 -0.00029 -0.00025 -0.00024 -0.00023 -0.00024 -0.00023 -0.00022 0.00009 0.00005 -0.00003 0.00002 0.00007 -0.00002 -0.00006 -0.00005 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00008 -0.00009 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00004 -0.00007 0.00005 -0.00006 -0.00003 -0.00005 0.00008 -0.00003 -0.00004 0.00005 -0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00004 0.00002 0.00009 -0.00022 -0.00028 -0.00028 0.00028 0.00022 0.00035 0.00025 0.00020 0.00032 0.00027 0.00022 0.00034 0.00005 0.00004 0.00004 0.00006 0.00005 0.00005 0.00009 0.00008 0.00008 0.00013 0.00012 0.00012 0.00011 0.00011 0.00011 0.00008 0.00007 0.00008 -0.00032 -0.00034 -0.00033 -0.00034 -0.00035 -0.00035 -0.00030 -0.00031 -0.00031 0.00021 0.00014 0.00010 0.00023 0.00017 0.00012 0.00020 0.00014 0.00009 0.00043 0.00050 0.00044 0.00051 0.00052 0.00059 -0.00030 -0.00029 -0.00029 -0.00022 -0.00022 -0.00021 -0.00023 -0.00023 -0.00022 2.59018 2.86552 2.36982 2.92563 2.89372 2.88830 2.88581 2.90362 2.08578 2.08608 2.07974 2.07987 2.07958 2.07683 2.08019 2.07957 2.07704 2.08003 2.08040 2.90945 2.08208 2.09115 2.87497 2.08629 2.08611 2.08766 2.08395 2.08392 2.03957 1.87750 1.93593 1.93462 1.89527 1.90435 1.91515 2.01675 1.85184 1.87033 1.92819 1.90907 1.88227 1.90311 1.90550 1.90417 1.91854 1.91503 1.91731 1.91752 1.89882 1.90224 1.90788 1.91837 1.91890 1.90946 1.90323 1.90138 1.91806 1.91419 1.91736 1.88694 1.97984 1.96281 1.89814 1.85536 1.87597 2.19408 1.92567 2.16323 1.86404 1.87380 1.87283 1.97462 1.97433 1.89856 1.90569 1.94291 1.94325 1.88625 1.88621 1.89781 -0.02328 3.09678 -3.12898 -1.00612 1.03221 3.07202 0.92888 -1.07867 -1.14076 2.99929 0.99173 0.99134 -1.15180 3.12384 1.02746 3.12383 -1.06384 -1.06889 1.02747 3.12298 3.12738 -1.05943 1.03608 1.14823 -3.04698 -0.95468 -3.07532 -0.98734 1.10496 -0.99518 1.09280 -3.09808 -1.11550 0.98274 3.07528 3.10323 -1.08171 1.01083 1.02868 3.12692 -1.06372 2.82711 -1.34949 0.78411 -1.35393 0.75265 2.88625 0.71542 2.82200 -1.32758 2.78052 -0.38215 0.62374 -2.53892 -1.39146 1.72907 -3.13794 -1.05683 1.06396 1.08744 -3.11463 -0.99384 -1.08149 0.99962 3.12042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001766 0.000352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.403809e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 10 9 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 9 23 24 11 25 26 27 28 29 1.3706 1.5163 1.2541 1.5482 1.5313 1.5284 1.5271 1.5366 1.1037 1.1039 1.1006 1.1006 1.1005 1.099 1.1008 1.1005 1.0991 1.1007 1.1009 1.5397 1.1018 1.1066 1.5214 1.104 1.1039 1.1047 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 4 4 4 5 5 6 3 3 3 8 8 12 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 9 9 23 1 1 2 1 1 1 11 11 25 10 10 10 27 27 28 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 5 6 7 6 7 7 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 24 23 24 24 2 8 8 11 25 26 25 26 26 27 28 29 28 29 29 116.8603 107.5729 110.9206 110.8432 108.5921 109.1119 109.7306 115.5515 106.1033 107.1647 110.4745 109.377 107.8515 109.0416 109.1777 109.102 109.9238 109.7214 109.8531 109.8652 108.7944 108.9901 109.3139 109.9144 109.9449 109.4037 109.0466 108.9413 109.8977 109.6745 109.8568 108.1116 113.4362 112.4587 108.7595 106.3012 107.4882 125.7131 110.3352 123.9394 106.8032 107.363 107.3025 113.1385 113.1186 108.7795 109.1861 111.3219 111.3426 108.0745 108.0721 108.7341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 13 13 13 4 4 23 23 24 24 1 1 1 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 8 11 25 26 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 23 24 9 23 24 9 23 24 1 2 1 2 1 2 27 28 29 27 28 29 27 28 -1.3352 177.4271 -179.2645 -57.63 59.1576 175.9981 53.208 -61.8234 -65.3749 171.8351 56.8036 56.7845 -66.0056 178.963 58.8663 178.9799 -60.956 -61.2469 58.8668 178.9308 179.1805 -60.7059 59.3582 65.7813 -174.5861 -54.7062 -176.2093 -56.5767 63.3032 -57.0241 62.6085 -177.5116 -63.895 56.3261 176.2199 177.8215 -61.9574 57.9364 58.9561 179.1773 -60.929 161.9698 -77.3286 44.9205 -77.5877 43.1139 165.3629 40.9794 161.681 -76.0699 159.2873 -21.9241 35.7125 -145.4988 -79.7542 99.0344 -179.774 -60.5349 60.9771 62.3183 -178.4426 -56.9307 -61.9517 57.2874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.4,10.1/rA:29OO1N4CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s1;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306991 0.000000 4.834461 4.351790 0.000000 3.710700 2.850212 1.521897 0.000000 6.146711 5.221872 1.522080 2.485376 0.000000 5.014183 4.996099 1.521825 2.485076 2.485388 0.000000 5.104981 4.966278 1.521882 2.485269 2.485288 2.485322 0.000000 2.344248 2.434300 2.491128 1.521150 3.833130 2.894535 2.950138 0.000000 1.366440 1.223355 3.862142 2.534964 5.019644 4.305109 4.332775 1.513534 0.000000 1.431171 2.715670 6.153544 4.896242 7.376814 6.377632 6.454891 3.678341 2.366159 0.000000 2.398196 4.205207 7.204272 6.106170 8.541748 7.240703 7.361975 4.725116 3.662324 1.513896 0.000000 4.071900 2.813044 2.132329 1.096682 2.698986 3.426772 2.687247 2.178283 2.810281 5.109954 6.408374 0.000000 4.041798 2.866453 2.131496 1.096891 2.659872 2.724887 3.425509 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85933 0.94907 0.87879 1.00611 1.19372 1.25423 0.12695 0.36963 0.45657 1.13250 0.85917 0.97758 0.84775 1.31553 1.06959 1.00734 0.42667 0.19347 0.36518 1.15944 0.83085 0.83107 0.75766 1.00433 0.99964 0.99655 0.18491 0.16826 0.15284 1.17434 0.81410 0.73723 0.63714 0.75906 0.87569 0.99431 0.00626 0.05747 0.32931 1.17429 0.81419 0.74135 0.70294 0.80359 0.88331 0.99098 0.09380 0.13874 0.19971 1.17427 0.81421 0.73932 0.71072 0.99233 0.86696 0.82491 0.20605 0.13511 0.10581 1.17427 0.81421 0.73942 0.70820 0.99059 0.92613 0.76736 0.20099 0.17093 0.06900 1.17413 0.81409 0.72313 0.65421 0.86035 0.91269 0.95898 0.08819 0.16399 0.18395 1.17452 0.81398 0.80122 0.19865 0.87325 0.85965 0.74720 0.05802 0.07120 0.16724 1.17432 0.81424 0.75044 0.58130 0.70568 0.92513 0.99264 0.00375 0.09146 0.20210 1.17417 0.81435 0.72614 0.67848 0.90660 0.89250 0.94300 0.16835 0.15451 0.21357 0.51100 0.19048 0.51144 0.19464 0.50910 0.21742 0.50946 0.22413 0.50903 0.21714 0.51079 0.20985 0.50956 0.22346 0.50958 0.21028 0.51100 0.21483 0.50942 0.21133 0.50934 0.22387 0.51226 0.21504 0.51199 0.21234 0.51670 0.24512 0.51658 0.24453 0.50916 0.25429 0.51187 0.25678 0.51193 0.25727 -9.8279 2.5407 0.0156 10.1510 -14.1067 -66.6191 -59.0150 0.0102 0.0314 0.0762 32.4736 -20.0388 -12.4347 0.0102 0.0314 0.0762 -46.5207 5.2836 -0.3436 -21.4817 2.8809 0.6880 -10.9755 -1.6251 0.0932 0.1881 -2339.7913 -416.4882 -221.9530 -21.7978 -1.1437 -3.2872 1.9194 0.8038 -0.8998 -557.0429 -524.3633 -95.2305 -0.8569 -0.9037 -9.2651 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 0 142.09109999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.4,10.1/rA:29OO1N4CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s1;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336228 0.000000 4.981542 4.248601 0.000000 3.676130 2.789429 1.548165 0.000000 6.158547 5.011246 1.531250 2.484556 0.000000 5.398156 4.653304 1.528434 2.534322 2.484597 0.000000 5.337061 5.208322 1.527134 2.532076 2.491613 2.498848 0.000000 2.390772 2.469667 2.609582 1.536558 3.903385 3.148008 3.062215 0.000000 1.370613 1.254074 3.895858 2.490465 4.955583 4.347189 4.547362 1.539651 0.000000 1.516341 2.807889 6.333337 4.929418 7.395939 6.701817 6.807677 3.811589 2.460876 0.000000 2.438783 4.286417 7.411256 6.102760 8.584626 7.765226 7.648005 4.808005 3.716226 1.521374 0.000000 3.959942 3.117668 2.136115 1.103743 2.601541 3.452585 2.771174 2.183053 2.885519 5.132515 6.277293 0.000000 3.917884 2.369273 2.150395 1.103920 2.692128 2.712352 3.464538 2.169150 2.568317 4.944808 6.279269 1.784353 0.000000 6.258839 4.740921 2.157680 2.689195 1.100558 2.717367 3.446749 4.162617 4.950071 7.352952 8.658324 2.906977 2.425738 0.000000 7.079913 6.034090 2.159478 3.449303 1.100618 2.699440 2.724044 4.744275 5.917781 8.371933 9.513932 3.627456 3.691045 1.802258 0.000000 6.245315 5.167078 2.158394 2.708028 1.100471 3.442455 2.711584 4.134999 5.102753 7.449620 8.608551 2.350861 3.059723 1.799903 1.801408 0.000000 4.927650 4.604088 2.164610 2.821133 3.446880 1.099013 2.713179 2.853767 4.082477 6.261482 7.183986 3.824868 3.131757 3.738827 3.693110 4.289256 0.000000 6.450925 5.740461 2.152197 3.480123 2.673796 1.100791 2.743612 4.164593 5.430928 7.783277 8.807097 4.262372 3.692010 3.019519 2.417725 3.682635 1.794388 0.000000 5.478899 4.331396 2.154475 2.717636 2.733412 1.100457 3.450780 3.435696 4.309099 6.620205 7.811751 3.676224 2.429716 2.502305 3.078440 3.736800 1.800758 1.802550 0.000000 4.831998 5.129783 2.157659 2.795900 3.448963 2.721419 1.099125 2.732354 4.263260 6.343368 7.030016 3.205163 3.773872 4.285955 3.718131 3.727648 2.471695 3.092055 3.715816 0.000000 5.403414 5.325028 2.154245 2.728816 2.731577 3.452104 1.100701 3.324726 4.674188 6.830258 7.640412 2.513630 3.734174 3.728000 3.095400 2.487009 3.720880 3.744461 4.282552 1.800866 0.000000 6.392024 6.202387 2.153039 3.480686 2.696351 2.731414 1.100904 4.092685 5.589565 7.869327 8.694250 3.735421 4.283642 3.708971 2.462080 3.025260 3.052828 2.514171 3.742503 1.798566 1.801870 0.000000 2.486170 3.269478 3.055536 2.218471 4.356792 3.794751 2.961175 1.101787 2.162302 3.980125 4.700435 2.477618 3.096059 4.829052 5.127643 4.406571 3.422868 4.682323 4.303490 2.450084 3.007712 4.022139 0.000000 2.776164 3.010357 2.806293 2.210131 4.246633 2.785940 3.251221 1.106593 2.133430 4.154799 5.043769 3.108389 2.650618 4.478667 4.928531 4.712165 2.162251 3.781822 3.096072 2.710502 3.816689 4.126366 1.780805 0.000000 2.125396 2.745309 6.512586 5.150252 7.556530 6.666558 7.168465 4.106470 2.702293 1.104016 2.203057 5.519105 4.963356 7.382960 8.515031 7.740260 6.220459 7.754980 6.434090 6.721488 7.326293 8.187322 4.516844 4.254310 0.000000 2.124534 2.749353 6.501380 5.000242 7.385937 7.051885 7.032853 4.139695 2.712103 1.103923 2.202742 4.998268 4.955194 7.294128 8.421937 7.310513 6.765170 8.138456 6.923971 6.713590 6.916982 8.119555 4.306948 4.708359 1.795047 0.000000 3.408844 4.934876 8.384058 7.021782 9.499965 8.720036 8.695575 5.798913 4.578472 2.154003 1.104741 7.167419 7.095636 9.499063 10.459925 9.509930 8.163896 9.780134 8.683953 8.108978 8.670854 9.750210 5.756344 6.039848 2.551363 2.548673 0.000000 2.695991 4.706399 7.464501 6.183640 8.619569 7.989852 7.518994 4.909981 3.999925 2.179632 1.102785 6.205883 6.516607 8.805352 9.539954 8.527164 7.433088 8.998877 8.156675 6.901479 7.379729 8.571942 4.569634 5.283366 3.118120 2.551191 1.786769 0.000000 2.700014 4.705551 7.478390 6.308994 8.769697 7.656521 7.650630 4.886180 3.996145 2.179879 1.102769 6.635372 6.525683 8.882156 9.626108 8.901453 6.946155 8.658424 7.749260 6.914342 7.768827 8.641007 4.772456 4.888114 2.549709 3.118090 1.786729 1.792598 0.000000 2.7064194 0.3878066 0.3696503 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4843 LenP2D= 16249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.66D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -519.654853400559 -519.745269960758 -0.090416560199 -519.812580009219 -0.067310048462 -519.337839678533 0.474740330686 -519.881732575711 -0.543892897178 -519.918362063805 -0.036629488093 -519.926983349868 -0.008621286064 -519.927387436806 -0.000404086938 -519.927397348594 -0.000009911788 -519.927340025545 0.000057323048 -519.927340240683 -0.000000215138 -519.927340238374 0.000000002309 -519.927340277681 -0.000000039307 -519.927340282608 -0.000000004927 -519.927340283002 -0.000000000394 -519.927340283042 -0.000000000040 -519.927340283050 -0.000000000008 -519.927340283 17 5.179612994901e+02 -2.531610525835e+03 8.269949657994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.86657829e+00 9.99592808e-01 6.14024735e-03 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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021686807 0.016292249 -0.000674896 0.004049008 -0.040687069 0.000295788 -0.000633113 0.004536903 -0.000635064 0.007818595 -0.002452191 -0.000080560 0.003384215 0.001815254 -0.000472356 -0.009199653 0.001558424 -0.000813275 -0.008543310 0.001158291 0.000936724 0.004535552 -0.000194539 0.000872476 -0.012383946 0.023546046 0.000651079 0.037999004 -0.008738414 0.000290855 -0.005089549 0.008667968 -0.000221348 0.000158085 -0.002975442 -0.002520343 -0.000042666 -0.002646687 0.002990435 -0.001028599 -0.003159708 0.003177779 -0.004182458 0.000797502 -0.000054557 -0.001182624 -0.003819911 -0.002305939 0.002759939 0.001292295 0.001060868 -0.003902630 0.002002109 0.001687390 0.001479682 -0.000438005 0.004133321 0.002986195 0.001319968 -0.001321452 0.000998273 -0.001465254 -0.003975449 -0.003763342 0.001774766 -0.001762390 -0.000174481 0.006543225 -0.003131406 0.000290027 0.006471134 0.001542579 -0.001217215 -0.006824455 0.003326813 -0.001039602 -0.006888434 -0.003085516 0.004811804 -0.002959531 0.000105888 0.001487644 0.002636621 -0.005833731 0.001311973 0.002836883 0.005816289 0.040687069 0.007989919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.938400170070 -519.938424756639 -0.000024586569 -519.938424465041 0.000000291599 -519.938424863732 -0.000000398692 -519.938424881474 -0.000000017742 -519.938424886016 -0.000000004541 -519.938424886226 -0.000000000211 -519.938424886249 -0.000000000023 -519.938424886 8 5.173599977625e+02 -2.511334832793e+03 8.174195712019e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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= 10731 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 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 -18.922807 -18.881941 -14.296647 -10.154829 -10.112684 -10.109415 -10.109137 -10.108941 -10.068076 -10.056724 -9.981989 -1.127929 -1.095270 -1.051139 -0.881526 -0.845142 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0.990470 0.994938 1.008643 1.039615 1.073761 1.090541 1.119337 1.151291 1.172887 1.243724 1.379210 1.529093 1.614178 22.263094 22.328030 22.390601 22.404786 22.405666 22.417614 22.501751 22.529851 31.276538 41.385816 41.423242 29.115499 29.117094 22.050312 15.956987 15.957390 15.955976 15.956069 15.955973 15.955099 15.959685 15.956328 2.491799 1.794355 2.810744 1.475851 1.430126 1.423764 1.541136 1.514416 1.522483 1.580529 1.171520 1.197222 1.359111 1.662774 1.073411 1.395528 1.094159 1.170578 1.227746 1.802520 1.196608 1.232765 1.236357 1.415628 1.285721 1.489696 1.437522 1.621485 1.273410 1.335364 1.923612 2.138366 2.417280 2.269977 1.649261 1.680109 1.703414 1.607271 1.895074 1.612255 0.981312 1.796920 1.224507 1.074907 1.414890 1.138519 1.256176 1.416489 1.210595 1.242778 1.209685 1.302893 1.630954 1.719512 1.557785 1.289547 1.394164 1.406164 1.389128 1.054116 1.357415 1.545236 1.456483 1.412411 1.458162 1.621324 1.874901 1.495861 1.423503 1.466943 1.954913 1.399853 1.560055 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0.22963 0.50667 0.21206 0.50597 0.23842 0.51192 0.24366 0.51204 0.24350 0.50436 0.26143 0.50767 0.25695 0.50771 0.25686 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 O O N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.247411 -0.234282 -0.118089 -0.335750 -0.540857 -0.545193 -0.550937 -0.538402 0.258435 -0.232979 -0.659113 0.271733 0.307970 0.275249 0.265506 0.270129 0.264432 0.265307 0.277134 0.281122 0.271339 0.263889 0.281267 0.255602 0.244417 0.244459 0.234213 0.235380 0.235431 1.00000 -3.64100175e+00 9.00700286e-01 -3.35044584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2545 2.2894 -0.8516 9.5714 -9.4216 -63.8378 -61.2435 -1.4610 0.1300 3.0958 35.4127 -19.0035 -16.4092 -1.4610 0.1300 3.0958 -34.2988 -9.7931 -14.5157 -17.8030 -2.0356 -1.3581 -13.5683 -0.8852 -8.2507 3.5977 -2391.8081 -349.0725 -265.4459 -19.5562 3.8446 6.1544 38.9320 -10.7522 33.0016 -562.5200 -555.1277 -101.5356 14.8286 -6.2330 -0.9903 0 -519.9384249 7.61E-9 1.123E-5 26.3284623,-14.1286203,-12.1998419,-1.08623,0.0966398,2.3016823 C01 [X(C8H18N1O2)] -3.5478891 0.7427168 -0.4626777 @ 0.000004111 0.000036869 -0.000016621 0.000006623 0.000023333 -0.000019483 0.000010803 0.000020049 -0.000011310 0.000018641 0.000017249 0.000001215 -0.000013141 -0.000021101 -0.000000078 -0.000000241 -0.000005815 -0.000006406 -0.000005191 -0.000007179 0.000016667 0.000001928 -0.000023850 0.000008061 -0.000048719 -0.000030045 0.000029358 0.000026843 -0.000010627 -0.000002391 -0.000005474 0.000004367 0.000001021 0.000000406 -0.000003362 0.000000496 -0.000005042 -0.000002657 -0.000006863 0.000001595 0.000000290 -0.000001096 0.000000256 -0.000001871 0.000000287 0.000002036 0.000001782 0.000001422 -0.000001800 -0.000001204 0.000001621 0.000000143 -0.000003379 0.000001170 0.000001585 -0.000002507 0.000000943 -0.000005424 -0.000002785 0.000001125 0.000001859 0.000001734 -0.000001836 0.000000787 -0.000004113 0.000000231 0.000004217 0.000000354 0.000002368 0.000000859 0.000000687 -0.000002366 -0.000000407 0.000002305 -0.000002211 0.000001750 0.000003769 0.000000871 0.000001899 0.000008366 0.000000183 0.000000706 -0.000000683 0.000002507 -0.000001609 0.000000023 0.000001114 142.09109999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.4,10.1/rA:29OO1N4CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s1;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000029404 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H18NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 1 1 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.4,10.1/rA:29OO1N4CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s1;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16675.inp" -scrdir="/scratch/" chk=000029404-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029404 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000159 0.000053 0.092312 0.032042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272962e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.6168369241 146 336 146 44 44 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 29 29 29 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 0 142.09109999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.4,10.1/rA:29OO1N4CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s1;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336229 0.000000 4.981542 4.248602 0.000000 3.676130 2.789429 1.548165 0.000000 6.158547 5.011246 1.531251 2.484557 0.000000 5.398156 4.653304 1.528433 2.534322 2.484597 0.000000 5.337061 5.208322 1.527134 2.532077 2.491613 2.498848 0.000000 2.390771 2.469667 2.609582 1.536558 3.903386 3.148009 3.062215 0.000000 1.370613 1.254074 3.895859 2.490464 4.955584 4.347189 4.547362 1.539650 0.000000 1.516342 2.807889 6.333338 4.929418 7.395939 6.701817 6.807677 3.811588 2.460876 0.000000 2.438782 4.286416 7.411256 6.102759 8.584626 7.765225 7.648005 4.808004 3.716225 1.521374 0.000000 3.959942 3.117667 2.136115 1.103743 2.601541 3.452585 2.771173 2.183054 2.885519 5.132515 6.277293 0.000000 3.917884 2.369272 2.150396 1.103920 2.692129 2.712352 3.464538 2.169150 2.568317 4.944808 6.279268 1.784353 0.000000 6.258840 4.740921 2.157681 2.689196 1.100558 2.717367 3.446749 4.162617 4.950071 7.352953 8.658324 2.906977 2.425738 0.000000 7.079913 6.034090 2.159478 3.449303 1.100618 2.699440 2.724044 4.744275 5.917781 8.371933 9.513932 3.627456 3.691045 1.802257 0.000000 6.245316 5.167078 2.158394 2.708029 1.100471 3.442455 2.711584 4.135000 5.102753 7.449621 8.608551 2.350861 3.059724 1.799904 1.801407 0.000000 4.927650 4.604088 2.164610 2.821132 3.446881 1.099013 2.713180 2.853767 4.082476 6.261482 7.183985 3.824867 3.131757 3.738827 3.693111 4.289256 0.000000 6.450925 5.740461 2.152197 3.480122 2.673796 1.100791 2.743612 4.164593 5.430928 7.783278 8.807097 4.262372 3.692010 3.019519 2.417725 3.682634 1.794388 0.000000 5.478899 4.331396 2.154475 2.717636 2.733412 1.100457 3.450780 3.435697 4.309099 6.620205 7.811751 3.676223 2.429717 2.502305 3.078440 3.736800 1.800758 1.802550 0.000000 4.831998 5.129783 2.157659 2.795900 3.448964 2.721419 1.099125 2.732354 4.263260 6.343369 7.030016 3.205162 3.773872 4.285956 3.718131 3.727648 2.471696 3.092055 3.715816 0.000000 5.403415 5.325029 2.154245 2.728816 2.731578 3.452104 1.100702 3.324726 4.674188 6.830259 7.640412 2.513630 3.734174 3.728000 3.095400 2.487009 3.720881 3.744461 4.282552 1.800866 0.000000 6.392023 6.202387 2.153038 3.480686 2.696352 2.731414 1.100903 4.092685 5.589564 7.869326 8.694249 3.735421 4.283642 3.708972 2.462081 3.025260 3.052829 2.514172 3.742503 1.798566 1.801869 0.000000 2.486170 3.269478 3.055536 2.218471 4.356792 3.794750 2.961175 1.101787 2.162301 3.980125 4.700435 2.477618 3.096059 4.829052 5.127643 4.406572 3.422867 4.682323 4.303490 2.450084 3.007712 4.022138 0.000000 2.776164 3.010358 2.806294 2.210131 4.246634 2.785940 3.251221 1.106594 2.133430 4.154799 5.043769 3.108388 2.650619 4.478668 4.928531 4.712166 2.162251 3.781822 3.096073 2.710502 3.816689 4.126366 1.780804 0.000000 2.125396 2.745309 6.512587 5.150252 7.556531 6.666558 7.168465 4.106469 2.702293 1.104016 2.203057 5.519105 4.963356 7.382960 8.515031 7.740260 6.220459 7.754980 6.434090 6.721489 7.326294 8.187322 4.516844 4.254310 0.000000 2.124534 2.749352 6.501379 5.000242 7.385938 7.051885 7.032853 4.139694 2.712102 1.103923 2.202741 4.998267 4.955193 7.294128 8.421936 7.310513 6.765169 8.138455 6.923971 6.713589 6.916982 8.119554 4.306948 4.708358 1.795047 0.000000 3.408844 4.934876 8.384058 7.021781 9.499966 8.720036 8.695574 5.798912 4.578472 2.154002 1.104741 7.167419 7.095635 9.499063 10.459924 9.509930 8.163895 9.780134 8.683953 8.108978 8.670855 9.750210 5.756344 6.039847 2.551363 2.548673 0.000000 2.695991 4.706398 7.464500 6.183639 8.619569 7.989851 7.518994 4.909981 3.999925 2.179632 1.102785 6.205882 6.516607 8.805352 9.539954 8.527164 7.433088 8.998877 8.156675 6.901479 7.379729 8.571941 4.569634 5.283366 3.118119 2.551190 1.786769 0.000000 2.700014 4.705551 7.478390 6.308993 8.769698 7.656521 7.650630 4.886180 3.996144 2.179880 1.102769 6.635372 6.525683 8.882156 9.626108 8.901453 6.946155 8.658424 7.749260 6.914341 7.768827 8.641007 4.772456 4.888114 2.549709 3.118090 1.786729 1.792599 0.000000 C8H18NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,5,6,7,10,8,4,9,3,2,1/E:(2,3,4)/CRV:8.3,9.4,10.1/rA:29OO1N4CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s1;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7064194 0.3878066 0.3696503 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= 5253 NPrTT= 25936 LenC2= 4843 LenP2D= 16249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.66D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -519.670241128746 -519.755024718885 -0.084783590138 -519.799509147199 -0.044484428314 -519.391482185390 0.408026961809 -519.905275594274 -0.513793408884 -519.935232118014 -0.029956523740 -519.938231342601 -0.002999224587 -519.938410478133 -0.000179135531 -519.938418449363 -0.000007971230 -519.938381381216 0.000037068147 -519.938381594687 -0.000000213471 -519.938381553774 0.000000040913 -519.938381620270 -0.000000066496 -519.938381633288 -0.000000013018 -519.938381633599 -0.000000000312 -519.938381633641 -0.000000000042 -519.938381633633 0.000000000008 -519.938381634 17 5.173602000092e+02 -2.511335175036e+03 8.174197564693e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179194. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 1.01D+02 4.21D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 3.82D+01 1.49D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 9.03D-02 5.78D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 2.45D-05 4.43D-04. 33 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 7.91D-10 3.57D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 7.11D-14 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 384 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.230 2.584 90.013 -0.108 0.178 78.955 161.461 6.881 166.501 -1.115 0.296 125.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.300S Wed May 3 06:48:07 2017 -18.92281 -18.88193 -14.29664 -10.15482 -10.11268 -10.10941 -10.10913 -10.10894 -10.06807 -10.05673 -9.98199 -1.12793 -1.09527 -1.05114 -0.88152 -0.84515 -0.84436 -0.81226 -0.77997 -0.72225 -0.67693 -0.64318 -0.63731 -0.62647 -0.61113 -0.58668 -0.56309 -0.55803 -0.54823 -0.53163 -0.52550 -0.52390 -0.52288 -0.52257 -0.51695 -0.50162 -0.48583 -0.45945 -0.45318 -0.43897 -0.41359 -0.40852 -0.37138 -0.35063 -0.16827 -0.14602 -0.09415 -0.09236 -0.08961 -0.08516 -0.06877 -0.04626 -0.04337 -0.03882 -0.02688 -0.01775 -0.01373 -0.01015 0.00078 0.00283 0.01924 0.02264 0.02785 0.04793 0.06265 0.06433 0.07169 0.07818 0.08180 0.08793 0.10134 0.10708 0.10915 0.12032 0.12924 0.13582 0.14298 0.15007 0.15576 0.16452 0.17297 0.17791 0.18510 0.19635 0.20257 0.20441 0.21050 0.22851 0.25068 0.27417 0.28177 0.29675 0.33258 0.34931 0.36009 0.37311 0.41189 0.46827 0.50057 0.51466 0.55072 0.60724 0.63810 0.66620 0.67505 0.71085 0.73914 0.75451 0.76228 0.76583 0.78248 0.80402 0.83759 0.84371 0.87810 0.89086 0.90226 0.92715 0.93203 0.96630 0.97063 0.97636 0.99047 0.99494 1.00865 1.03962 1.07377 1.09055 1.11934 1.15129 1.17288 1.24372 1.37923 1.52910 1.61416 22.26310 22.32804 22.39059 22.40479 22.40567 22.41762 22.50176 22.52985 31.27654 41.38582 41.42324 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 O O N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.247430 -0.234331 -0.118069 -0.335502 -0.540802 -0.545170 -0.551006 -0.538530 0.258540 -0.233028 -0.659069 0.271659 0.307942 0.275247 0.265480 0.270088 0.264429 0.265288 0.277145 0.281144 0.271315 0.263903 0.281272 0.255616 0.244416 0.244451 0.234209 0.235370 0.235423 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.247430 -0.234331 -0.118069 0.244099 0.270012 0.261692 0.265357 -0.001642 0.258540 0.255839 0.045933 1.00000 -3.55412449e+00 8.49023781e-01 6.75642408e-03 1.25230354e+02 2.58416675e+00 9.00128871e+01 -1.07957157e-01 1.78484817e-01 7.89554461e+01 -27.9981 -15.5289 -5.9604 -0.0006 0.0005 0.0007 6.3020 26.8291 43.7848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.1088 25.2123 43.4616 65.2019 98.7699 151.2068 171.4772 205.1046 222.0838 249.5856 254.3050 263.2185 305.0492 340.2232 356.8185 397.5229 428.9867 476.1150 487.9614 571.4559 663.7996 734.4674 794.4817 795.1591 800.9672 885.7304 911.5197 922.6459 948.7551 1007.0450 1028.4144 1043.2999 1069.9445 1107.3200 1113.6741 1117.6115 1133.1811 1167.0263 1183.4468 1215.3163 1245.5810 1249.9636 1254.7990 1291.5108 1319.7912 1357.6184 1370.0611 1405.1955 1421.3402 1423.4935 1447.0366 1450.8469 1453.7469 1462.7434 1464.5324 1466.6335 1469.8796 1475.9742 1482.4183 1485.8461 1488.5979 1500.9290 1628.9086 3003.3535 3011.6126 3024.6732 3024.8665 3026.4870 3028.5356 3032.1709 3084.6184 3087.4047 3099.9544 3106.0523 3118.4299 3140.6699 3143.4706 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